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[7.7083885,"('nist', '1105307')",328,8118934.5,5,0.601890047013,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7083885,"('nist', '1105308')",328,8118934.5,7,0.509703103274,"/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",1105308,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7083885,"('nist', '1105308')",328,8118934.5,7,0.509703103274,"/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",1105308,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7165473,"('nist', '1206671')",328,12612583,3,0.814507565706,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7165473,"('nist', '1206671')",328,12612583,3,0.814507565706,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7165473,"('nist', '1105307')",328,12612583,5,0.604297385023,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7165473,"('nist', '1105307')",328,12612583,5,0.604297385023,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7165473,"('nist', '1105308')",328,12612583,7,0.513352920034,"/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",1105308,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7165473,"('nist', '1105308')",328,12612583,7,0.513352920034,"/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",1105308,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7121692,"('nist', '1206671')",328,5566387,3,0.824489988183,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7121692,"('nist', '1206671')",328,5566387,3,0.824489988183,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7121692,"('nist', '1105307')",328,5566387,5,0.606533869931,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7121692,"('nist', '1105307')",328,5566387,5,0.606533869931,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7121692,"('nist', '1105308')",328,5566387,7,0.502167142223,"/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",1105308,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7121692,"('nist', '1105308')",328,5566387,7,0.502167142223,"/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",1105308,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7309705,"('nist', '1206671')",328,8596742,3,0.805380242572,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7309705,"('nist', '1206671')",328,8596742,3,0.805380242572,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7309705,"('nist', '1105307')",328,8596742,4,0.553514378134,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7309705,"('nist', '1105307')",328,8596742,4,0.553514378134,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7250659,"('nist', '1206671')",328,4178997.5,3,0.811444946528,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7250659,"('nist', '1206671')",328,4178997.5,3,0.811444946528,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7250659,"('nist', '1105307')",328,4178997.5,4,0.551258074223,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7250659,"('nist', '1105307')",328,4178997.5,4,0.551258074223,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7144813,"('nist', '1206671')",328,4342646.5,3,0.815835499567,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7144813,"('nist', '1206671')",328,4342646.5,3,0.815835499567,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7144813,"('nist', '1105307')",328,4342646.5,4,0.552196330944,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7144813,"('nist', '1105307')",328,4342646.5,4,0.552196330944,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7235919,"('nist', '1206671')",328,6300167.5,3,0.835094947026,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7235919,"('nist', '1206671')",328,6300167.5,3,0.835094947026,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7235919,"('nist', '1105307')",328,6300167.5,5,0.609722066476,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7235919,"('nist', '1105307')",328,6300167.5,5,0.609722066476,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7235919,"('nist', '1105308')",328,6300167.5,7,0.509179045589,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1105308,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7235919,"('nist', '1105308')",328,6300167.5,7,0.509179045589,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1105308,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7191939,"('nist', '1206671')",328,13695907,3,0.819471833707,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
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[7.7191939,"('nist', '1105307')",328,13695907,5,0.601333655515,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7191939,"('nist', '1105307')",328,13695907,5,0.601333655515,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7191939,"('nist', '1105308')",328,13695907,7,0.502068475198,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1105308,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7191939,"('nist', '1105308')",328,13695907,7,0.502068475198,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1105308,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7263779,"('nist', '1206671')",328,7036505.5,3,0.699914174294,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7263779,"('nist', '1206671')",328,7036505.5,3,0.699914174294,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[8.047822,"('nist', '1105307')",328,1934160.875,5,0.604218196143,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[8.047822,"('nist', '1105307')",328,1934160.875,5,0.604218196143,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7328599,"('nist', '1206671')",328,5784142,3,0.827400424538,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7328599,"('nist', '1206671')",328,5784142,3,0.827400424538,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7328599,"('nist', '1105307')",328,5784142,5,0.606273539644,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7328599,"('nist', '1105307')",328,5784142,5,0.606273539644,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7328599,"('nist', '1105308')",328,5784142,7,0.504463500733,"/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",1105308,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7328599,"('nist', '1105308')",328,5784142,7,0.504463500733,"/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",1105308,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[8.0586077,"('nist', '1206671')",328,1295515.75,3,0.741556119038,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[8.0586077,"('nist', '1206671')",328,1295515.75,3,0.741556119038,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[8.0586077,"('nist', '1105307')",328,1295515.75,5,0.547595645182,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[8.0586077,"('nist', '1105307')",328,1295515.75,5,0.547595645182,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.714481,"('nist', '1206671')",328,5141832,3,0.790518671407,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.714481,"('nist', '1206671')",328,5141832,3,0.790518671407,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.714481,"('nist', '1105307')",328,5141832,5,0.585211728058,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.714481,"('nist', '1105307')",328,5141832,5,0.585211728058,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7109349,"('nist', '1206671')",328,6706168.5,3,0.80808805154,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7109349,"('nist', '1206671')",328,6706168.5,3,0.80808805154,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7109349,"('nist', '1105307')",328,6706168.5,4,0.555493973056,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7109349,"('nist', '1105307')",328,6706168.5,4,0.555493973056,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7292969,"('nist', '1206671')",328,18866868,3,0.812742442177,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7292969,"('nist', '1206671')",328,18866868,3,0.812742442177,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7292969,"('nist', '1105307')",328,18866868,4,0.566003724378,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7292969,"('nist', '1105307')",328,18866868,4,0.566003724378,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7123651,"('nist', '1206671')",328,8027677,3,0.720576647504,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7123651,"('nist', '1206671')",328,8027677,3,0.720576647504,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7351353,"('nist', '1206671')",328,16090480,3,0.803630461031,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7351353,"('nist', '1206671')",328,16090480,3,0.803630461031,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7351353,"('nist', '1105307')",328,16090480,4,0.575365804635,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
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[7.7160271,"('nist', '1206671')",328,16202250,3,0.708105042538,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7160271,"('nist', '1206671')",328,16202250,3,0.708105042538,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
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[7.7302608,"('nist', '1206671')",328,5165434.5,3,0.782490025251,"/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","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7302608,"('nist', '1206671')",328,5165434.5,3,0.782490025251,"/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","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7302608,"('nist', '1105307')",328,5165434.5,5,0.560241925347,"/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","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7302608,"('nist', '1105307')",328,5165434.5,5,0.560241925347,"/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","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7338886,"('nist', '1206671')",328,6247449.5,3,0.677420787253,"/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","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7338886,"('nist', '1206671')",328,6247449.5,3,0.677420787253,"/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","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7338886,"('nist', '1105307')",328,6247449.5,5,0.521959648039,"/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","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7338886,"('nist', '1105307')",328,6247449.5,5,0.521959648039,"/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","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7291841,"('nist', '1206671')",328,20983850,3,0.807292550721,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7291841,"('nist', '1206671')",328,20983850,3,0.807292550721,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7291841,"('nist', '1105307')",328,20983850,5,0.602903529258,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7291841,"('nist', '1105307')",328,20983850,5,0.602903529258,"/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",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7291841,"('nist', '1105308')",328,20983850,7,0.500707976884,"/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",1105308,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7291841,"('nist', '1105308')",328,20983850,7,0.500707976884,"/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",1105308,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.722458,"('nist', '1206671')",328,27595136,3,0.71909587355,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.722458,"('nist', '1206671')",328,27595136,3,0.71909587355,"/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",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7247635,"('nist', '1206671')",328,4101412,3,0.796365424878,"/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","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7247635,"('nist', '1206671')",328,4101412,3,0.796365424878,"/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","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7247635,"('nist', '1105307')",328,4101412,4,0.526757522461,"/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","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7247635,"('nist', '1105307')",328,4101412,4,0.526757522461,"/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","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7344442,"('nist', '1206671')",328,6303766.5,3,0.654506217489,"/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","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7344442,"('nist', '1206671')",328,6303766.5,3,0.654506217489,"/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","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7344442,"('nist', '1105307')",328,6303766.5,5,0.502052005298,"/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","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7344442,"('nist', '1105307')",328,6303766.5,5,0.502052005298,"/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","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.734694,"('nist', '1206671')",328,5236105,3,0.784092418677,"/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","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.734694,"('nist', '1206671')",328,5236105,3,0.784092418677,"/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","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.734694,"('nist', '1105307')",328,5236105,5,0.585013482225,"/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","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.734694,"('nist', '1105307')",328,5236105,5,0.585013482225,"/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","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7314138,"('nist', '1206671')",328,3470773.75,3,0.593330715312,"/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","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7314138,"('nist', '1206671')",328,3470773.75,3,0.593330715312,"/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","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7180698,"('nist', '1206671')",328,3877955,3,0.712483239687,"/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","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7180698,"('nist', '1206671')",328,3877955,3,0.712483239687,"/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","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7180698,"('nist', '1105307')",328,3877955,5,0.516888629502,"/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","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7180698,"('nist', '1105307')",328,3877955,5,0.516888629502,"/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","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7180698,"('nist', '1105306')",328,3877955,3,0.586693800523,"/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","nist",1105306,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7180698,"('nist', '1105306')",328,3877955,3,0.586693800523,"/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","nist",1105306,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7187225,"('nist', '1206671')",328,7835936,3,0.647757113842,"/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","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7187225,"('nist', '1206671')",328,7835936,3,0.647757113842,"/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","nist",1206671,"D-erythro-Sphingosine C-20",null,4,328.321,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C20H41NO2",327.31373,"HTJSZHKGNMXZJN-JDASADTNSA-N","InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20?/m0/s1","CCCCCCCCCCCCCCCC=CC(C(CO)N)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7187225,"('nist', '1105307')",328,7835936,5,0.516289028311,"/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","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7187225,"('nist', '1105307')",328,7835936,5,0.516289028311,"/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","nist",1105307,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.7187225,"('nist', '1105306')",328,7835936,3,0.581956457662,"/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","nist",1105306,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,328,4.57]
[7.7187225,"('nist', '1105306')",328,7835936,3,0.581956457662,"/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","nist",1105306,"N,N-Dimethylsphingosine",null,3,328.321,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C20H41NO2",327.31373,"YRXOQXUDKDCXME-YIVRLKKSSA-N","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1","CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O",10592,"AN2","WaterND",-136228.83201,36824.6274643,-3.69939470921,0.0100956188229,"328.3215@8.05",0.0547857591343,328,8.05]
[7.9006747,"('nist', '1153155')",371,750690.5,3,0.640202734062,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.9006747,"('nist', '1153155')",371,750690.5,3,0.640202734062,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.9006747,"('nist', '1153145')",371,750690.5,9,0.537789116779,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.9006747,"('nist', '1153145')",371,750690.5,9,0.537789116779,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.9006747,"('nist', '1153143')",371,750690.5,10,0.69618170886,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.9006747,"('nist', '1153143')",371,750690.5,10,0.69618170886,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.9006747,"('nist', '1153144')",371,750690.5,10,0.6159279692,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.9006747,"('nist', '1153144')",371,750690.5,10,0.6159279692,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.9006747,"('nist', '1153142')",371,750690.5,8,0.670946976508,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.9006747,"('nist', '1153142')",371,750690.5,8,0.670946976508,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.9006747,"('nist', '1153141')",371,750690.5,7,0.59396314087,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.9006747,"('nist', '1153141')",371,750690.5,7,0.59396314087,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8982146,"('nist', '1153155')",371,858017.375,4,0.631411007414,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8982146,"('nist', '1153155')",371,858017.375,4,0.631411007414,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8982146,"('nist', '1153145')",371,858017.375,10,0.532901157438,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8982146,"('nist', '1153145')",371,858017.375,10,0.532901157438,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8982146,"('nist', '1153143')",371,858017.375,11,0.684103398516,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8982146,"('nist', '1153143')",371,858017.375,11,0.684103398516,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8982146,"('nist', '1153144')",371,858017.375,11,0.613167646258,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8982146,"('nist', '1153144')",371,858017.375,11,0.613167646258,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8982146,"('nist', '1153142')",371,858017.375,9,0.668366878613,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8982146,"('nist', '1153142')",371,858017.375,9,0.668366878613,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8982146,"('nist', '1153141')",371,858017.375,8,0.596878022046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8982146,"('nist', '1153141')",371,858017.375,8,0.596878022046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8768891,"('nist', '1153155')",371,5223305.5,5,0.66339893999,"/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",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8768891,"('nist', '1153155')",371,5223305.5,5,0.66339893999,"/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",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8768891,"('nist', '1153143')",371,5223305.5,15,0.696282256515,"/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",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8768891,"('nist', '1153143')",371,5223305.5,15,0.696282256515,"/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",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8768891,"('nist', '1153144')",371,5223305.5,15,0.611717930702,"/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",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8768891,"('nist', '1153144')",371,5223305.5,15,0.611717930702,"/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",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8768891,"('nist', '1153142')",371,5223305.5,13,0.695002205658,"/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",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8768891,"('nist', '1153142')",371,5223305.5,13,0.695002205658,"/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",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8768891,"('nist', '1153141')",371,5223305.5,11,0.630981926876,"/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",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8768891,"('nist', '1153141')",371,5223305.5,11,0.630981926876,"/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",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8924031,"('nist', '1153155')",371,944483.75,3,0.620128661653,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8924031,"('nist', '1153155')",371,944483.75,3,0.620128661653,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8924031,"('nist', '1153143')",371,944483.75,11,0.670355999351,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8924031,"('nist', '1153143')",371,944483.75,11,0.670355999351,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8924031,"('nist', '1153144')",371,944483.75,11,0.593043666122,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8924031,"('nist', '1153144')",371,944483.75,11,0.593043666122,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8924031,"('nist', '1153142')",371,944483.75,9,0.644756627444,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8924031,"('nist', '1153142')",371,944483.75,9,0.644756627444,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8924031,"('nist', '1153141')",371,944483.75,7,0.609750454012,"/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","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8924031,"('nist', '1153141')",371,944483.75,7,0.609750454012,"/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","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8814676,"('nist', '1153143')",371,1715138.125,13,0.541682496327,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8814676,"('nist', '1153143')",371,1715138.125,13,0.541682496327,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8814676,"('nist', '1153144')",371,1715138.125,13,0.551221924517,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8814676,"('nist', '1153144')",371,1715138.125,13,0.551221924517,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8814676,"('nist', '1153148')",371,1715138.125,15,0.506463889429,"/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","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8814676,"('nist', '1153148')",371,1715138.125,15,0.506463889429,"/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","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8814676,"('nist', '1153149')",371,1715138.125,16,0.515314961231,"/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","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8814676,"('nist', '1153149')",371,1715138.125,16,0.515314961231,"/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","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8774227,"('nist', '1153155')",371,1000660.75,4,0.616387398771,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8774227,"('nist', '1153155')",371,1000660.75,4,0.616387398771,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8774227,"('nist', '1153143')",371,1000660.75,11,0.644743838415,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8774227,"('nist', '1153143')",371,1000660.75,11,0.644743838415,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8774227,"('nist', '1153144')",371,1000660.75,11,0.577542787876,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8774227,"('nist', '1153144')",371,1000660.75,11,0.577542787876,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8774227,"('nist', '1153142')",371,1000660.75,10,0.645964415852,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8774227,"('nist', '1153142')",371,1000660.75,10,0.645964415852,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8774227,"('nist', '1153141')",371,1000660.75,8,0.572109582157,"/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","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8774227,"('nist', '1153141')",371,1000660.75,8,0.572109582157,"/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","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.884355,"('nist', '1153145')",371,839991.1875,11,0.531806449548,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.884355,"('nist', '1153145')",371,839991.1875,11,0.531806449548,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.884355,"('nist', '1153143')",371,839991.1875,9,0.573283537468,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.884355,"('nist', '1153143')",371,839991.1875,9,0.573283537468,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.884355,"('nist', '1153144')",371,839991.1875,9,0.578291244859,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.884355,"('nist', '1153144')",371,839991.1875,9,0.578291244859,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.884355,"('nist', '1153148')",371,839991.1875,12,0.503052771772,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.884355,"('nist', '1153148')",371,839991.1875,12,0.503052771772,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.884355,"('nist', '1153142')",371,839991.1875,8,0.502209043016,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.884355,"('nist', '1153142')",371,839991.1875,8,0.502209043016,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.884355,"('nist', '1153149')",371,839991.1875,12,0.506137042325,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.884355,"('nist', '1153149')",371,839991.1875,12,0.506137042325,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8867676,"('nist', '1153155')",371,1640476.375,4,0.603818727739,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8867676,"('nist', '1153155')",371,1640476.375,4,0.603818727739,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8867676,"('nist', '1153143')",371,1640476.375,12,0.658783742613,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8867676,"('nist', '1153143')",371,1640476.375,12,0.658783742613,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8867676,"('nist', '1153144')",371,1640476.375,12,0.563528150735,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8867676,"('nist', '1153144')",371,1640476.375,12,0.563528150735,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8867676,"('nist', '1153142')",371,1640476.375,11,0.635548926668,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8867676,"('nist', '1153142')",371,1640476.375,11,0.635548926668,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8867676,"('nist', '1153141')",371,1640476.375,8,0.546755019165,"/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","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8867676,"('nist', '1153141')",371,1640476.375,8,0.546755019165,"/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","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8906315,"('nist', '1153155')",371,1618753.375,4,0.519062991096,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8906315,"('nist', '1153155')",371,1618753.375,4,0.519062991096,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8906315,"('nist', '1153146')",371,1618753.375,15,0.500216575317,"/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","nist",1153146,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8906315,"('nist', '1153146')",371,1618753.375,15,0.500216575317,"/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","nist",1153146,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8906315,"('nist', '1153145')",371,1618753.375,12,0.535412843012,"/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","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8906315,"('nist', '1153145')",371,1618753.375,12,0.535412843012,"/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","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8906315,"('nist', '1153143')",371,1618753.375,10,0.585776352648,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8906315,"('nist', '1153143')",371,1618753.375,10,0.585776352648,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8906315,"('nist', '1153144')",371,1618753.375,10,0.597306100314,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8906315,"('nist', '1153144')",371,1618753.375,10,0.597306100314,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8906315,"('nist', '1153148')",371,1618753.375,14,0.529591873661,"/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","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8906315,"('nist', '1153148')",371,1618753.375,14,0.529591873661,"/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","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8906315,"('nist', '1153142')",371,1618753.375,9,0.564877067223,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8906315,"('nist', '1153142')",371,1618753.375,9,0.564877067223,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8906315,"('nist', '1153149')",371,1618753.375,13,0.571019298183,"/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","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8906315,"('nist', '1153149')",371,1618753.375,13,0.571019298183,"/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","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8903918,"('nist', '1153155')",371,1217836,4,0.607354575392,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8903918,"('nist', '1153155')",371,1217836,4,0.607354575392,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8903918,"('nist', '1153145')",371,1217836,12,0.513187585871,"/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","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8903918,"('nist', '1153145')",371,1217836,12,0.513187585871,"/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","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8903918,"('nist', '1153143')",371,1217836,12,0.646937285064,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8903918,"('nist', '1153143')",371,1217836,12,0.646937285064,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8903918,"('nist', '1153144')",371,1217836,12,0.597976241185,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8903918,"('nist', '1153144')",371,1217836,12,0.597976241185,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8903918,"('nist', '1153142')",371,1217836,10,0.651400585688,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8903918,"('nist', '1153142')",371,1217836,10,0.651400585688,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8903918,"('nist', '1153141')",371,1217836,8,0.5703269926,"/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","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8903918,"('nist', '1153141')",371,1217836,8,0.5703269926,"/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","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8957016,"('nist', '1153155')",371,1480732.5,4,0.530227448089,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8957016,"('nist', '1153155')",371,1480732.5,4,0.530227448089,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8957016,"('nist', '1153146')",371,1480732.5,15,0.50155327745,"/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","nist",1153146,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8957016,"('nist', '1153146')",371,1480732.5,15,0.50155327745,"/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","nist",1153146,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8957016,"('nist', '1153145')",371,1480732.5,13,0.533095652423,"/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","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8957016,"('nist', '1153145')",371,1480732.5,13,0.533095652423,"/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","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8957016,"('nist', '1153143')",371,1480732.5,12,0.578933260506,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8957016,"('nist', '1153143')",371,1480732.5,12,0.578933260506,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8957016,"('nist', '1153144')",371,1480732.5,12,0.583824706294,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8957016,"('nist', '1153144')",371,1480732.5,12,0.583824706294,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8957016,"('nist', '1153148')",371,1480732.5,14,0.514766989756,"/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","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8957016,"('nist', '1153148')",371,1480732.5,14,0.514766989756,"/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","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8957016,"('nist', '1153142')",371,1480732.5,10,0.51547423104,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8957016,"('nist', '1153142')",371,1480732.5,10,0.51547423104,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8957016,"('nist', '1153149')",371,1480732.5,14,0.535112468114,"/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","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8957016,"('nist', '1153149')",371,1480732.5,14,0.535112468114,"/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","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8945553,"('nist', '1153155')",371,1445807.625,4,0.625272324922,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8945553,"('nist', '1153155')",371,1445807.625,4,0.625272324922,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8945553,"('nist', '1153143')",371,1445807.625,13,0.624330619532,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8945553,"('nist', '1153143')",371,1445807.625,13,0.624330619532,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8945553,"('nist', '1153144')",371,1445807.625,13,0.555130107338,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8945553,"('nist', '1153144')",371,1445807.625,13,0.555130107338,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8945553,"('nist', '1153142')",371,1445807.625,11,0.620229727309,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8945553,"('nist', '1153142')",371,1445807.625,11,0.620229727309,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[7.8945553,"('nist', '1153141')",371,1445807.625,9,0.581248567432,"/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","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,371,5.56]
[7.8945553,"('nist', '1153141')",371,1445807.625,9,0.581248567432,"/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","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,371,4.22]
[5.6740608,"('nist', '1145228')",195,3349439.5,6,0.579894905777,"/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","nist",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[5.6740608,"('nist', '1145227')",195,3349439.5,5,0.54296283213,"/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","nist",1145227,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[5.6620396,"('nist', '1145228')",195,3320561,8,0.552412822228,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[5.6620396,"('nist', '1145227')",195,3320561,7,0.511819501803,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1145227,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[5.6914031,"('nist', '1145228')",195,3619590.75,7,0.514319525121,"/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",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[5.676753,"('nist', '1145228')",195,5320681.5,8,0.548407221077,"/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",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[5.676753,"('nist', '1145227')",195,5320681.5,7,0.512082851128,"/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",1145227,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[5.686127,"('nist', '1145228')",195,4406583.5,8,0.537697209475,"/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","nist",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[5.686127,"('nist', '1145227')",195,4406583.5,7,0.509240302999,"/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","nist",1145227,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[5.6624919,"('nist', '1145228')",195,15517770,8,0.575213076186,"/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",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[5.6624919,"('nist', '1145227')",195,15517770,7,0.543288775147,"/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",1145227,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[5.6746098,"('nist', '1145228')",195,3674000.5,7,0.543911592135,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[5.6746098,"('nist', '1145227')",195,3674000.5,6,0.515402711275,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1145227,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[5.6828636,"('nist', '1145228')",195,3614365.25,7,0.550801375583,"/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","nist",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[5.6828636,"('nist', '1145227')",195,3614365.25,6,0.504992624785,"/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","nist",1145227,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[5.6927645,"('nist', '1145228')",195,4232671,7,0.589283758267,"/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","nist",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[5.6927645,"('nist', '1145227')",195,4232671,6,0.54401743214,"/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","nist",1145227,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[5.6851007,"('nist', '1145228')",195,4080100.75,7,0.545278361074,"/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","nist",1145228,"Butyl 4-hydroxybenzoate",null,4,195.1016,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C11H14O3",194.094295,"QFOHBWFCKVYLES-UHFFFAOYSA-N","InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3","CCCCOC(=O)C1=CC=C(C=C1)O",1781,"AN2","WaterND",-3068307.57522,1251676.98585,-2.45135734692,0.04969907243,"195.1103@2.11",0.157191528761,195,2.11]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[6.7162149,"('mona', 'EQ367005')",279,2722807.25,10,0.679583549438,"/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","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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[6.7162149,"('mona', 'EQ367005')",279,2722807.25,10,0.679583549438,"/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","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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[6.7162149,"('mona', 'EQ367006')",279,2722807.25,10,0.544982112324,"/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","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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[6.7162149,"('mona', 'EQ367006')",279,2722807.25,10,0.544982112324,"/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","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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[6.7162149,"('mona', 'EQ367001')",279,2722807.25,6,0.724071951713,"/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","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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[6.7162149,"('mona', 'EQ367001')",279,2722807.25,6,0.724071951713,"/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","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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[6.7162149,"('mona', 'SM822401')",279,2722807.25,8,0.76858645104,"/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","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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[6.7162149,"('mona', 'SM822401')",279,2722807.25,8,0.76858645104,"/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","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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[6.7162149,"('mona', 'EQ367002')",279,2722807.25,5,0.812199494384,"/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","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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[6.7162149,"('mona', 'EQ367002')",279,2722807.25,5,0.812199494384,"/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","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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[6.7162149,"('mona', 'EQ367003')",279,2722807.25,6,0.816025904088,"/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","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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[6.7162149,"('mona', 'EQ367003')",279,2722807.25,6,0.816025904088,"/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","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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[6.7162149,"('mona', 'EQ367004')",279,2722807.25,8,0.817916021805,"/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","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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[6.7162149,"('mona', 'EQ367004')",279,2722807.25,8,0.817916021805,"/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","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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4412524,"('mona', 'EQ367005')",279,19202956,6,0.680917510864,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4412524,"('mona', 'EQ367005')",279,19202956,6,0.680917510864,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4412524,"('mona', 'EQ367001')",279,19202956,5,0.729817812962,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4412524,"('mona', 'EQ367001')",279,19202956,5,0.729817812962,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4412524,"('mona', 'SM822401')",279,19202956,6,0.736883742749,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4412524,"('mona', 'SM822401')",279,19202956,6,0.736883742749,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4412524,"('mona', 'EQ367002')",279,19202956,4,0.799311539116,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4412524,"('mona', 'EQ367002')",279,19202956,4,0.799311539116,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4412524,"('mona', 'EQ367003')",279,19202956,5,0.797064425661,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4412524,"('mona', 'EQ367003')",279,19202956,5,0.797064425661,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4412524,"('mona', 'EQ367004')",279,19202956,6,0.692251278435,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4412524,"('mona', 'EQ367004')",279,19202956,6,0.692251278435,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4451961,"('mona', 'EQ367005')",279,22825816,11,0.595438122679,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4451961,"('mona', 'EQ367005')",279,22825816,11,0.595438122679,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4451961,"('mona', 'EQ367001')",279,22825816,5,0.691173383649,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4451961,"('mona', 'EQ367001')",279,22825816,5,0.691173383649,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4451961,"('mona', 'SM822401')",279,22825816,7,0.694670685057,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4451961,"('mona', 'SM822401')",279,22825816,7,0.694670685057,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4451961,"('mona', 'EQ367002')",279,22825816,4,0.785178492411,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4451961,"('mona', 'EQ367002')",279,22825816,4,0.785178492411,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4451961,"('mona', 'EQ367003')",279,22825816,6,0.737367143409,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4451961,"('mona', 'EQ367003')",279,22825816,6,0.737367143409,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4451961,"('mona', 'EQ367004')",279,22825816,9,0.739047643936,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4451961,"('mona', 'EQ367004')",279,22825816,9,0.739047643936,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.441488,"('mona', 'EQ367005')",279,19203970,6,0.603139576997,"/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","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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.441488,"('mona', 'EQ367005')",279,19203970,6,0.603139576997,"/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","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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.441488,"('mona', 'EQ367001')",279,19203970,5,0.719515104906,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.441488,"('mona', 'EQ367001')",279,19203970,5,0.719515104906,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.441488,"('mona', 'SM822401')",279,19203970,5,0.7353776887,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.441488,"('mona', 'SM822401')",279,19203970,5,0.7353776887,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.441488,"('mona', 'EQ367002')",279,19203970,4,0.776167642349,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.441488,"('mona', 'EQ367002')",279,19203970,4,0.776167642349,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.441488,"('mona', 'EQ367003')",279,19203970,5,0.769514962974,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.441488,"('mona', 'EQ367003')",279,19203970,5,0.769514962974,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.441488,"('mona', 'EQ367004')",279,19203970,6,0.694286704563,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.441488,"('mona', 'EQ367004')",279,19203970,6,0.694286704563,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4404916,"('mona', 'EQ367005')",279,18668760,11,0.639417921747,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4404916,"('mona', 'EQ367005')",279,18668760,11,0.639417921747,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4404916,"('mona', 'EQ367001')",279,18668760,5,0.716410959692,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4404916,"('mona', 'EQ367001')",279,18668760,5,0.716410959692,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4404916,"('mona', 'SM822401')",279,18668760,7,0.730562866692,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4404916,"('mona', 'SM822401')",279,18668760,7,0.730562866692,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4404916,"('mona', 'EQ367002')",279,18668760,4,0.823975952578,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4404916,"('mona', 'EQ367002')",279,18668760,4,0.823975952578,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4404916,"('mona', 'EQ367003')",279,18668760,6,0.765339797348,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4404916,"('mona', 'EQ367003')",279,18668760,6,0.765339797348,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[8.4404916,"('mona', 'EQ367004')",279,18668760,9,0.749053827778,"/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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[8.4404916,"('mona', 'EQ367004')",279,18668760,9,0.749053827778,"/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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[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]",7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,279,2.95]
[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]",8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,279,8.45]
[7.1268531,"('nist', '1220396')",376,2086550.5,3,0.686406852465,"/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","nist",1220396,"Docosatetraenoyl ethanolamide",null,4,376.321,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C24H41NO2",375.31373,"FMVHVRYFQIXOAF-DOFZRALJSA-N","InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO",9766,"AN2","WaterND",125874.884775,47736.6106435,2.63686263181,0.0387025282867,"376.3064@5.92",0.13214531937,376,5.92]
[7.6490792,"('nist', '1220396')",376,2231651.75,3,0.678722460393,"/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",1220396,"Docosatetraenoyl ethanolamide",null,4,376.321,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C24H41NO2",375.31373,"FMVHVRYFQIXOAF-DOFZRALJSA-N","InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO",9766,"AN2","WaterND",125874.884775,47736.6106435,2.63686263181,0.0387025282867,"376.3064@5.92",0.13214531937,376,5.92]
[7.6317019,"('nist', '1220396')",376,1933790.625,3,0.68817486615,"/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",1220396,"Docosatetraenoyl ethanolamide",null,4,376.321,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C24H41NO2",375.31373,"FMVHVRYFQIXOAF-DOFZRALJSA-N","InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO",9766,"AN2","WaterND",125874.884775,47736.6106435,2.63686263181,0.0387025282867,"376.3064@5.92",0.13214531937,376,5.92]
[7.6254089,"('nist', '1220396')",376,3128721.25,6,0.638902138516,"/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",1220396,"Docosatetraenoyl ethanolamide",null,4,376.321,"positive","[M+H]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C24H41NO2",375.31373,"FMVHVRYFQIXOAF-DOFZRALJSA-N","InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO",9766,"AN2","WaterND",125874.884775,47736.6106435,2.63686263181,0.0387025282867,"376.3064@5.92",0.13214531937,376,5.92]
[7.6254089,"('nist', '1220395')",376,3128721.25,4,0.835165044638,"/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",1220395,"Docosatetraenoyl ethanolamide",null,4,376.321,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C24H41NO2",375.31373,"FMVHVRYFQIXOAF-DOFZRALJSA-N","InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)/b7-6-,10-9-,13-12-,16-15-","CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO",9766,"AN2","WaterND",125874.884775,47736.6106435,2.63686263181,0.0387025282867,"376.3064@5.92",0.13214531937,376,5.92]
[2.4811034,"('nist', '1102266')",266,7555638.5,3,0.690075381114,"/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",1102266,"3-[N,N-Bis(2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid",null,4,266.0669,"positive","[M+Na]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C7H17NO6S",243.077659,"XCBLFURAFHFFJF-UHFFFAOYSA-N","InChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)","C(CO)N(CCO)CC(CS(=O)(=O)O)O",13038,"AN2","WaterND",-11850.201415,4393.11717434,-2.69744715306,0.0356970457207,"266.1022@5.32",0.125246003233,266,5.32]
[2.4811034,"('nist', '1102266')",266,7555638.5,3,0.690075381114,"/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",1102266,"3-[N,N-Bis(2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid",null,4,266.0669,"positive","[M+Na]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C7H17NO6S",243.077659,"XCBLFURAFHFFJF-UHFFFAOYSA-N","InChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)","C(CO)N(CCO)CC(CS(=O)(=O)O)O",5670,"AN2","WaterND",2206033.58298,630621.313848,3.49819064871,0.0128545926921,"266.0639@2.63",0.0646750540364,266,2.63]
[2.4811034,"('nist', '1102266')",266,7555638.5,3,0.690075381114,"/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",1102266,"3-[N,N-Bis(2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid",null,4,266.0669,"positive","[M+Na]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C7H17NO6S",243.077659,"XCBLFURAFHFFJF-UHFFFAOYSA-N","InChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)","C(CO)N(CCO)CC(CS(=O)(=O)O)O",776,"AN2","WaterND",20467035.6528,7156231.72831,2.86002975166,0.0288005690722,"266.0637@2.53",0.109133083196,266,2.53]
[2.4804738,"('nist', '1102266')",266,5588711.5,3,0.665739782549,"/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",1102266,"3-[N,N-Bis(2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid",null,4,266.0669,"positive","[M+Na]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C7H17NO6S",243.077659,"XCBLFURAFHFFJF-UHFFFAOYSA-N","InChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)","C(CO)N(CCO)CC(CS(=O)(=O)O)O",13038,"AN2","WaterND",-11850.201415,4393.11717434,-2.69744715306,0.0356970457207,"266.1022@5.32",0.125246003233,266,5.32]
[2.4804738,"('nist', '1102266')",266,5588711.5,3,0.665739782549,"/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",1102266,"3-[N,N-Bis(2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid",null,4,266.0669,"positive","[M+Na]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C7H17NO6S",243.077659,"XCBLFURAFHFFJF-UHFFFAOYSA-N","InChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)","C(CO)N(CCO)CC(CS(=O)(=O)O)O",5670,"AN2","WaterND",2206033.58298,630621.313848,3.49819064871,0.0128545926921,"266.0639@2.63",0.0646750540364,266,2.63]
[2.4804738,"('nist', '1102266')",266,5588711.5,3,0.665739782549,"/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",1102266,"3-[N,N-Bis(2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid",null,4,266.0669,"positive","[M+Na]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C7H17NO6S",243.077659,"XCBLFURAFHFFJF-UHFFFAOYSA-N","InChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)","C(CO)N(CCO)CC(CS(=O)(=O)O)O",776,"AN2","WaterND",20467035.6528,7156231.72831,2.86002975166,0.0288005690722,"266.0637@2.53",0.109133083196,266,2.53]
[2.8519303,"('nist', '1180735')",154,7699543,8,0.582471285104,"/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",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8519303,"('nist', '1180735')",154,7699543,8,0.582471285104,"/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",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8519303,"('nist', '1180735')",154,7699543,8,0.582471285104,"/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",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8519303,"('nist', '1180735')",154,7699543,8,0.582471285104,"/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",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8519303,"('nist', '1180742')",154,7699543,4,0.533234369405,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8519303,"('nist', '1180742')",154,7699543,4,0.533234369405,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8519303,"('nist', '1180742')",154,7699543,4,0.533234369405,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8519303,"('nist', '1180742')",154,7699543,4,0.533234369405,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8519303,"('nist', '1073533')",154,7699543,4,0.792555807644,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8519303,"('nist', '1073533')",154,7699543,4,0.792555807644,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8519303,"('nist', '1073533')",154,7699543,4,0.792555807644,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8519303,"('nist', '1073533')",154,7699543,4,0.792555807644,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8519303,"('nist', '1073537')",154,7699543,3,0.581696546476,"/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",1073537,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8519303,"('nist', '1073537')",154,7699543,3,0.581696546476,"/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",1073537,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8519303,"('nist', '1073537')",154,7699543,3,0.581696546476,"/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",1073537,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8519303,"('nist', '1073537')",154,7699543,3,0.581696546476,"/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",1073537,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8519303,"('nist', '1180732')",154,7699543,3,0.788098314718,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8519303,"('nist', '1180732')",154,7699543,3,0.788098314718,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8519303,"('nist', '1180732')",154,7699543,3,0.788098314718,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8519303,"('nist', '1180732')",154,7699543,3,0.788098314718,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8519303,"('nist', '1180734')",154,7699543,5,0.714036638003,"/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",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8519303,"('nist', '1180734')",154,7699543,5,0.714036638003,"/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",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8519303,"('nist', '1180734')",154,7699543,5,0.714036638003,"/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",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8519303,"('nist', '1180734')",154,7699543,5,0.714036638003,"/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",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8519303,"('nist', '1180733')",154,7699543,4,0.749953065058,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8519303,"('nist', '1180733')",154,7699543,4,0.749953065058,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8519303,"('nist', '1180733')",154,7699543,4,0.749953065058,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8519303,"('nist', '1180733')",154,7699543,4,0.749953065058,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8519303,"('mona', 'SM862104')",154,7699543,6,0.785312243948,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8519303,"('mona', 'SM862104')",154,7699543,6,0.785312243948,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8519303,"('mona', 'SM862104')",154,7699543,6,0.785312243948,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8519303,"('mona', 'SM862104')",154,7699543,6,0.785312243948,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8519303,"('nist', '1073539')",154,7699543,4,0.503656628803,"/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",1073539,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8519303,"('nist', '1073539')",154,7699543,4,0.503656628803,"/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",1073539,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8519303,"('nist', '1073539')",154,7699543,4,0.503656628803,"/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",1073539,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8519303,"('nist', '1073539')",154,7699543,4,0.503656628803,"/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",1073539,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8519303,"('nist', '1073536')",154,7699543,4,0.595351454116,"/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",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8519303,"('nist', '1073536')",154,7699543,4,0.595351454116,"/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",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8519303,"('nist', '1073536')",154,7699543,4,0.595351454116,"/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",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8519303,"('nist', '1073536')",154,7699543,4,0.595351454116,"/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",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8519303,"('nist', '1073534')",154,7699543,4,0.773721696718,"/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",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8519303,"('nist', '1073534')",154,7699543,4,0.773721696718,"/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",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8519303,"('nist', '1073534')",154,7699543,4,0.773721696718,"/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",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8519303,"('nist', '1073534')",154,7699543,4,0.773721696718,"/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",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8519303,"('nist', '1073535')",154,7699543,4,0.681628392761,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8519303,"('nist', '1073535')",154,7699543,4,0.681628392761,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8519303,"('nist', '1073535')",154,7699543,4,0.681628392761,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8519303,"('nist', '1073535')",154,7699543,4,0.681628392761,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8519303,"('nist', '1073538')",154,7699543,4,0.563729581969,"/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",1073538,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8519303,"('nist', '1073538')",154,7699543,4,0.563729581969,"/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",1073538,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8519303,"('nist', '1073538')",154,7699543,4,0.563729581969,"/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",1073538,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8519303,"('nist', '1073538')",154,7699543,4,0.563729581969,"/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",1073538,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8519303,"('nist', '1073532')",154,7699543,4,0.779066516995,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8519303,"('nist', '1073532')",154,7699543,4,0.779066516995,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8519303,"('nist', '1073532')",154,7699543,4,0.779066516995,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8519303,"('nist', '1073532')",154,7699543,4,0.779066516995,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8519303,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,7699543,7,0.684433623748,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8519303,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,7699543,7,0.684433623748,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8519303,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,7699543,7,0.684433623748,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8519303,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,7699543,7,0.684433623748,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8519303,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,7699543,6,0.58664702189,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8519303,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,7699543,6,0.58664702189,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8519303,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,7699543,6,0.58664702189,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8519303,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,7699543,6,0.58664702189,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8519303,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,7699543,6,0.590857501415,"/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","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8519303,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,7699543,6,0.590857501415,"/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","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8519303,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,7699543,6,0.590857501415,"/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","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8519303,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,7699543,6,0.590857501415,"/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","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[3.3146862,"('nist', '1073533')",154,5438604.5,4,0.599264164463,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[3.3146862,"('nist', '1073533')",154,5438604.5,4,0.599264164463,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[3.3146862,"('nist', '1073533')",154,5438604.5,4,0.599264164463,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[3.3146862,"('nist', '1073533')",154,5438604.5,4,0.599264164463,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[3.3146862,"('nist', '1180732')",154,5438604.5,3,0.583902072167,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[3.3146862,"('nist', '1180732')",154,5438604.5,3,0.583902072167,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[3.3146862,"('nist', '1180732')",154,5438604.5,3,0.583902072167,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[3.3146862,"('nist', '1180732')",154,5438604.5,3,0.583902072167,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[3.3146862,"('nist', '1180734')",154,5438604.5,5,0.553800415062,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[3.3146862,"('nist', '1180734')",154,5438604.5,5,0.553800415062,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[3.3146862,"('nist', '1180734')",154,5438604.5,5,0.553800415062,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[3.3146862,"('nist', '1180734')",154,5438604.5,5,0.553800415062,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[3.3146862,"('nist', '1180733')",154,5438604.5,4,0.581950109719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[3.3146862,"('nist', '1180733')",154,5438604.5,4,0.581950109719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[3.3146862,"('nist', '1180733')",154,5438604.5,4,0.581950109719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[3.3146862,"('nist', '1180733')",154,5438604.5,4,0.581950109719,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[3.3146862,"('mona', 'SM862104')",154,5438604.5,8,0.60428439408,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[3.3146862,"('mona', 'SM862104')",154,5438604.5,8,0.60428439408,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[3.3146862,"('mona', 'SM862104')",154,5438604.5,8,0.60428439408,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[3.3146862,"('mona', 'SM862104')",154,5438604.5,8,0.60428439408,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[3.3146862,"('nist', '1073534')",154,5438604.5,4,0.587049305319,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[3.3146862,"('nist', '1073534')",154,5438604.5,4,0.587049305319,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[3.3146862,"('nist', '1073534')",154,5438604.5,4,0.587049305319,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[3.3146862,"('nist', '1073534')",154,5438604.5,4,0.587049305319,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[3.3146862,"('nist', '1073535')",154,5438604.5,4,0.547565872579,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[3.3146862,"('nist', '1073535')",154,5438604.5,4,0.547565872579,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[3.3146862,"('nist', '1073535')",154,5438604.5,4,0.547565872579,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[3.3146862,"('nist', '1073535')",154,5438604.5,4,0.547565872579,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[3.3146862,"('nist', '1073532')",154,5438604.5,4,0.590876380772,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[3.3146862,"('nist', '1073532')",154,5438604.5,4,0.590876380772,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[3.3146862,"('nist', '1073532')",154,5438604.5,4,0.590876380772,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[3.3146862,"('nist', '1073532')",154,5438604.5,4,0.590876380772,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8538762,"('nist', '1180735')",154,8745492,8,0.609642317834,"/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",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8538762,"('nist', '1180735')",154,8745492,8,0.609642317834,"/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",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8538762,"('nist', '1180735')",154,8745492,8,0.609642317834,"/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",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8538762,"('nist', '1180735')",154,8745492,8,0.609642317834,"/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",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8538762,"('nist', '1180742')",154,8745492,4,0.540321801851,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8538762,"('nist', '1180742')",154,8745492,4,0.540321801851,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8538762,"('nist', '1180742')",154,8745492,4,0.540321801851,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8538762,"('nist', '1180742')",154,8745492,4,0.540321801851,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8538762,"('nist', '1073533')",154,8745492,3,0.808381794629,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8538762,"('nist', '1073533')",154,8745492,3,0.808381794629,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8538762,"('nist', '1073533')",154,8745492,3,0.808381794629,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8538762,"('nist', '1073533')",154,8745492,3,0.808381794629,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8538762,"('nist', '1180732')",154,8745492,3,0.783774011753,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8538762,"('nist', '1180732')",154,8745492,3,0.783774011753,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8538762,"('nist', '1180732')",154,8745492,3,0.783774011753,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8538762,"('nist', '1180732')",154,8745492,3,0.783774011753,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8538762,"('nist', '1180734')",154,8745492,5,0.719637061223,"/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",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8538762,"('nist', '1180734')",154,8745492,5,0.719637061223,"/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",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8538762,"('nist', '1180734')",154,8745492,5,0.719637061223,"/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",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8538762,"('nist', '1180734')",154,8745492,5,0.719637061223,"/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",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8538762,"('nist', '1180733')",154,8745492,4,0.757597091091,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8538762,"('nist', '1180733')",154,8745492,4,0.757597091091,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8538762,"('nist', '1180733')",154,8745492,4,0.757597091091,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8538762,"('nist', '1180733')",154,8745492,4,0.757597091091,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8538762,"('mona', 'SM862104')",154,8745492,6,0.78244774401,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8538762,"('mona', 'SM862104')",154,8745492,6,0.78244774401,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8538762,"('mona', 'SM862104')",154,8745492,6,0.78244774401,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8538762,"('mona', 'SM862104')",154,8745492,6,0.78244774401,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8538762,"('nist', '1073536')",154,8745492,3,0.605956019095,"/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",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8538762,"('nist', '1073536')",154,8745492,3,0.605956019095,"/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",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8538762,"('nist', '1073536')",154,8745492,3,0.605956019095,"/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",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8538762,"('nist', '1073536')",154,8745492,3,0.605956019095,"/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",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8538762,"('nist', '1073534')",154,8745492,3,0.776133346874,"/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",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8538762,"('nist', '1073534')",154,8745492,3,0.776133346874,"/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",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8538762,"('nist', '1073534')",154,8745492,3,0.776133346874,"/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",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8538762,"('nist', '1073534')",154,8745492,3,0.776133346874,"/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",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8538762,"('nist', '1073535')",154,8745492,3,0.695786109263,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8538762,"('nist', '1073535')",154,8745492,3,0.695786109263,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8538762,"('nist', '1073535')",154,8745492,3,0.695786109263,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8538762,"('nist', '1073535')",154,8745492,3,0.695786109263,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8538762,"('nist', '1073532')",154,8745492,3,0.791123631292,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8538762,"('nist', '1073532')",154,8745492,3,0.791123631292,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8538762,"('nist', '1073532')",154,8745492,3,0.791123631292,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8538762,"('nist', '1073532')",154,8745492,3,0.791123631292,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8538762,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,8745492,9,0.639648070336,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8538762,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,8745492,9,0.639648070336,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8538762,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,8745492,9,0.639648070336,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8538762,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,8745492,9,0.639648070336,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8538762,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,8745492,7,0.627106079097,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8538762,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,8745492,7,0.627106079097,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8538762,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,8745492,7,0.627106079097,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8538762,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,8745492,7,0.627106079097,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8538762,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,8745492,6,0.567399080179,"/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","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8538762,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,8745492,6,0.567399080179,"/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","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8538762,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,8745492,6,0.567399080179,"/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","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8538762,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,8745492,6,0.567399080179,"/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","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8525845,"('nist', '1180735')",154,7027676.5,7,0.588886726359,"/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",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8525845,"('nist', '1180735')",154,7027676.5,7,0.588886726359,"/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",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8525845,"('nist', '1180735')",154,7027676.5,7,0.588886726359,"/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",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8525845,"('nist', '1180735')",154,7027676.5,7,0.588886726359,"/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",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8525845,"('nist', '1180742')",154,7027676.5,4,0.528617809574,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8525845,"('nist', '1180742')",154,7027676.5,4,0.528617809574,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8525845,"('nist', '1180742')",154,7027676.5,4,0.528617809574,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8525845,"('nist', '1180742')",154,7027676.5,4,0.528617809574,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8525845,"('nist', '1073533')",154,7027676.5,3,0.813243569029,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8525845,"('nist', '1073533')",154,7027676.5,3,0.813243569029,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8525845,"('nist', '1073533')",154,7027676.5,3,0.813243569029,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8525845,"('nist', '1073533')",154,7027676.5,3,0.813243569029,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8525845,"('nist', '1180732')",154,7027676.5,3,0.805639784444,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8525845,"('nist', '1180732')",154,7027676.5,3,0.805639784444,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8525845,"('nist', '1180732')",154,7027676.5,3,0.805639784444,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8525845,"('nist', '1180732')",154,7027676.5,3,0.805639784444,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8525845,"('nist', '1180734')",154,7027676.5,5,0.713956172044,"/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",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8525845,"('nist', '1180734')",154,7027676.5,5,0.713956172044,"/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",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8525845,"('nist', '1180734')",154,7027676.5,5,0.713956172044,"/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",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8525845,"('nist', '1180734')",154,7027676.5,5,0.713956172044,"/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",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8525845,"('nist', '1180733')",154,7027676.5,4,0.75804474412,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8525845,"('nist', '1180733')",154,7027676.5,4,0.75804474412,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8525845,"('nist', '1180733')",154,7027676.5,4,0.75804474412,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8525845,"('nist', '1180733')",154,7027676.5,4,0.75804474412,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8525845,"('mona', 'SM862104')",154,7027676.5,5,0.808630317759,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8525845,"('mona', 'SM862104')",154,7027676.5,5,0.808630317759,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8525845,"('mona', 'SM862104')",154,7027676.5,5,0.808630317759,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8525845,"('mona', 'SM862104')",154,7027676.5,5,0.808630317759,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8525845,"('nist', '1073536')",154,7027676.5,3,0.596155263828,"/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",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8525845,"('nist', '1073536')",154,7027676.5,3,0.596155263828,"/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",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8525845,"('nist', '1073536')",154,7027676.5,3,0.596155263828,"/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",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8525845,"('nist', '1073536')",154,7027676.5,3,0.596155263828,"/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",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8525845,"('nist', '1073534')",154,7027676.5,3,0.787179849354,"/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",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8525845,"('nist', '1073534')",154,7027676.5,3,0.787179849354,"/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",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8525845,"('nist', '1073534')",154,7027676.5,3,0.787179849354,"/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",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8525845,"('nist', '1073534')",154,7027676.5,3,0.787179849354,"/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",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8525845,"('nist', '1073535')",154,7027676.5,4,0.700050996258,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8525845,"('nist', '1073535')",154,7027676.5,4,0.700050996258,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8525845,"('nist', '1073535')",154,7027676.5,4,0.700050996258,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8525845,"('nist', '1073535')",154,7027676.5,4,0.700050996258,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8525845,"('nist', '1073538')",154,7027676.5,3,0.505058031746,"/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",1073538,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8525845,"('nist', '1073538')",154,7027676.5,3,0.505058031746,"/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",1073538,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8525845,"('nist', '1073538')",154,7027676.5,3,0.505058031746,"/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",1073538,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8525845,"('nist', '1073538')",154,7027676.5,3,0.505058031746,"/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",1073538,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8525845,"('nist', '1073532')",154,7027676.5,4,0.77296069163,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8525845,"('nist', '1073532')",154,7027676.5,4,0.77296069163,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8525845,"('nist', '1073532')",154,7027676.5,4,0.77296069163,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8525845,"('nist', '1073532')",154,7027676.5,4,0.77296069163,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8525845,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,7027676.5,8,0.648295448228,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8525845,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,7027676.5,8,0.648295448228,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8525845,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,7027676.5,8,0.648295448228,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8525845,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,7027676.5,8,0.648295448228,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8525845,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,7027676.5,7,0.628539561252,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8525845,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,7027676.5,7,0.628539561252,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8525845,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,7027676.5,7,0.628539561252,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8525845,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,7027676.5,7,0.628539561252,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8525845,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,7027676.5,6,0.58213466357,"/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","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8525845,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,7027676.5,6,0.58213466357,"/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","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8525845,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,7027676.5,6,0.58213466357,"/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","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8525845,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,7027676.5,6,0.58213466357,"/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","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8517433,"('nist', '1180735')",154,9711196,8,0.598436768953,"/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",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8517433,"('nist', '1180735')",154,9711196,8,0.598436768953,"/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",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8517433,"('nist', '1180735')",154,9711196,8,0.598436768953,"/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",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8517433,"('nist', '1180735')",154,9711196,8,0.598436768953,"/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",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8517433,"('nist', '1180742')",154,9711196,4,0.562047794699,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8517433,"('nist', '1180742')",154,9711196,4,0.562047794699,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8517433,"('nist', '1180742')",154,9711196,4,0.562047794699,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8517433,"('nist', '1180742')",154,9711196,4,0.562047794699,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8517433,"('nist', '1073533')",154,9711196,3,0.853007321448,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8517433,"('nist', '1073533')",154,9711196,3,0.853007321448,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8517433,"('nist', '1073533')",154,9711196,3,0.853007321448,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8517433,"('nist', '1073533')",154,9711196,3,0.853007321448,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8517433,"('nist', '1180732')",154,9711196,3,0.822712141297,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8517433,"('nist', '1180732')",154,9711196,3,0.822712141297,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8517433,"('nist', '1180732')",154,9711196,3,0.822712141297,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8517433,"('nist', '1180732')",154,9711196,3,0.822712141297,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8517433,"('nist', '1180734')",154,9711196,5,0.747721116934,"/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",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8517433,"('nist', '1180734')",154,9711196,5,0.747721116934,"/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",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8517433,"('nist', '1180734')",154,9711196,5,0.747721116934,"/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",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8517433,"('nist', '1180734')",154,9711196,5,0.747721116934,"/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",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8517433,"('nist', '1180733')",154,9711196,4,0.787337966022,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8517433,"('nist', '1180733')",154,9711196,4,0.787337966022,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8517433,"('nist', '1180733')",154,9711196,4,0.787337966022,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8517433,"('nist', '1180733')",154,9711196,4,0.787337966022,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8517433,"('mona', 'SM862104')",154,9711196,6,0.818924234855,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8517433,"('mona', 'SM862104')",154,9711196,6,0.818924234855,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8517433,"('mona', 'SM862104')",154,9711196,6,0.818924234855,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8517433,"('mona', 'SM862104')",154,9711196,6,0.818924234855,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8517433,"('nist', '1073536')",154,9711196,3,0.633993349423,"/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",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8517433,"('nist', '1073536')",154,9711196,3,0.633993349423,"/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",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8517433,"('nist', '1073536')",154,9711196,3,0.633993349423,"/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",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8517433,"('nist', '1073536')",154,9711196,3,0.633993349423,"/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",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8517433,"('nist', '1073534')",154,9711196,3,0.822546190435,"/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",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8517433,"('nist', '1073534')",154,9711196,3,0.822546190435,"/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",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8517433,"('nist', '1073534')",154,9711196,3,0.822546190435,"/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",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8517433,"('nist', '1073534')",154,9711196,3,0.822546190435,"/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",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8517433,"('nist', '1073535')",154,9711196,3,0.730346839418,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8517433,"('nist', '1073535')",154,9711196,3,0.730346839418,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8517433,"('nist', '1073535')",154,9711196,3,0.730346839418,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8517433,"('nist', '1073535')",154,9711196,3,0.730346839418,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8517433,"('nist', '1073538')",154,9711196,3,0.525427217261,"/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",1073538,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8517433,"('nist', '1073538')",154,9711196,3,0.525427217261,"/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",1073538,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8517433,"('nist', '1073538')",154,9711196,3,0.525427217261,"/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",1073538,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8517433,"('nist', '1073538')",154,9711196,3,0.525427217261,"/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",1073538,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8517433,"('nist', '1073532')",154,9711196,3,0.834622943074,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8517433,"('nist', '1073532')",154,9711196,3,0.834622943074,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8517433,"('nist', '1073532')",154,9711196,3,0.834622943074,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8517433,"('nist', '1073532')",154,9711196,3,0.834622943074,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8517433,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,9711196,7,0.693490073747,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8517433,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,9711196,7,0.693490073747,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8517433,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,9711196,7,0.693490073747,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8517433,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,9711196,7,0.693490073747,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8517433,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,9711196,6,0.648687074517,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8517433,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,9711196,6,0.648687074517,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8517433,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,9711196,6,0.648687074517,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8517433,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,9711196,6,0.648687074517,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8517433,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,9711196,5,0.609175805799,"/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","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8517433,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,9711196,5,0.609175805799,"/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","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8517433,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,9711196,5,0.609175805799,"/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","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8517433,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,9711196,5,0.609175805799,"/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","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8635646,"('nist', '1180735')",154,12965998,8,0.565289489307,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
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[2.8635646,"('nist', '1180735')",154,12965998,8,0.565289489307,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8635646,"('nist', '1180735')",154,12965998,8,0.565289489307,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8635646,"('nist', '1180742')",154,12965998,4,0.534140775186,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8635646,"('nist', '1180742')",154,12965998,4,0.534140775186,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8635646,"('nist', '1180742')",154,12965998,4,0.534140775186,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8635646,"('nist', '1180742')",154,12965998,4,0.534140775186,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8635646,"('nist', '1073533')",154,12965998,4,0.812277976204,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8635646,"('nist', '1073533')",154,12965998,4,0.812277976204,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8635646,"('nist', '1073533')",154,12965998,4,0.812277976204,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8635646,"('nist', '1073533')",154,12965998,4,0.812277976204,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8635646,"('nist', '1073537')",154,12965998,3,0.579634809396,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073537,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8635646,"('nist', '1073537')",154,12965998,3,0.579634809396,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073537,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8635646,"('nist', '1073537')",154,12965998,3,0.579634809396,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073537,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8635646,"('nist', '1073537')",154,12965998,3,0.579634809396,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073537,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8635646,"('nist', '1180732')",154,12965998,3,0.811329085909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8635646,"('nist', '1180732')",154,12965998,3,0.811329085909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8635646,"('nist', '1180732')",154,12965998,3,0.811329085909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8635646,"('nist', '1180732')",154,12965998,3,0.811329085909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8635646,"('nist', '1180734')",154,12965998,5,0.720767351143,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8635646,"('nist', '1180734')",154,12965998,5,0.720767351143,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8635646,"('nist', '1180734')",154,12965998,5,0.720767351143,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8635646,"('nist', '1180734')",154,12965998,5,0.720767351143,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8635646,"('nist', '1180733')",154,12965998,4,0.770825342275,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8635646,"('nist', '1180733')",154,12965998,4,0.770825342275,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8635646,"('nist', '1180733')",154,12965998,4,0.770825342275,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8635646,"('nist', '1180733')",154,12965998,4,0.770825342275,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8635646,"('nist', '1073539')",154,12965998,4,0.50763874253,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073539,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8635646,"('nist', '1073534')",154,12965998,4,0.772919215875,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8635646,"('nist', '1073538')",154,12965998,4,0.566057669649,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073538,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8635646,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,12965998,9,0.617098710217,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[3.3807339,"('nist', '1180742')",154,7248926.5,4,0.502264036436,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[3.3807339,"('nist', '1073533')",154,7248926.5,4,0.766599723754,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[3.3807339,"('nist', '1180734')",154,7248926.5,5,0.676976574687,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[3.3807339,"('nist', '1073534')",154,7248926.5,4,0.726887083206,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[3.3807339,"('nist', '1073538')",154,7248926.5,4,0.505951035807,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073538,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[3.3807339,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,7248926.5,9,0.630779019044,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8216434,"('nist', '1180735')",154,4569683,8,0.5720052705,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8216434,"('nist', '1073533')",154,4569683,3,0.804643072755,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8216434,"('nist', '1180734')",154,4569683,5,0.716963883076,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1180734,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8216434,"('nist', '1180733')",154,4569683,4,0.753733086059,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8216434,"('nist', '1073534')",154,4569683,3,0.775855670907,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8216434,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,4569683,7,0.605354375905,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.6080968,"('nist', '1073533')",154,4911013,4,0.601562439124,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.6080968,"('nist', '1180732')",154,4911013,3,0.601560508438,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.6080968,"('mona', 'SM862104')",154,4911013,7,0.628587935846,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.6080968,"('nist', '1073532')",154,4911013,4,0.595034129692,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.6080968,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,4911013,9,0.501988983365,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[3.0267831,"('nist', '1073533')",154,4162822.5,4,0.744490878085,"/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",1073533,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[3.0267831,"('nist', '1180733')",154,4162822.5,4,0.715740863524,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[3.0267831,"('mona', 'SM862104')",154,4162822.5,5,0.757778327649,"/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","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[3.0267831,"('nist', '1073535')",154,4162822.5,5,0.667975206331,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[3.0267831,"('nist', '1073538')",154,4162822.5,4,0.530275825045,"/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",1073538,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[3.0267831,"('metatlas', 'd1fc5383f6fc4d079ff607709abddaa3')",154,4162822.5,6,0.574712214723,"/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","metatlas","d1fc5383f6fc4d079ff607709abddaa3","2-Amino-3-hydroxybenzoic acid","[[53.2125, 63.3167, 63.3194, 66.2435, 70.452, 71.9527, 77.8962, 80.0502, 89.0723, 108.045, 109.04, 123.011, 123.032, 135.032, 136.04, 137.043, 153.043, 153.139, 154.051], [5847.41, 5846.76, 10816.5, 5810.01, 6183.66, 7711.91, 4905.45, 36482.3, 4709.18, 60422.0, 5406.8, 9121.09, 12226.1, 25454.8, 3884410.0, 193562.0, 9461.64, 6467.86, 113858.0]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[3.3030834,"('nist', '1180742')",154,5737954.5,4,0.563528348321,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[3.3030834,"('nist', '1073537')",154,5737954.5,3,0.577623398983,"/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",1073537,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[3.3030834,"('nist', '1180733')",154,5737954.5,4,0.775185985082,"/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",1180733,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[3.3030834,"('nist', '1073536')",154,5737954.5,4,0.620804213774,"/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",1073536,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[3.3030834,"('nist', '1073534')",154,5737954.5,4,0.781730594641,"/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",1073534,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[3.3030834,"('nist', '1073532')",154,5737954.5,5,0.753770078059,"/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",1073532,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",3,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8522068,"('nist', '1180735')",154,8822266,8,0.607243537251,"/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",1180735,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.8522068,"('nist', '1180742')",154,8822266,4,0.54662021227,"/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",1180742,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8522068,"('nist', '1180732')",154,8822266,3,0.765697482003,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.8522068,"('mona', 'SM862104')",154,8822266,6,0.788220336308,"/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","mona","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8522068,"('mona', 'SM862104')",154,8822266,6,0.788220336308,"/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","mona","SM862104","Mesalazine","[[55.018, 63.0232, 67.0543, 72.0444, 80.0494, 81.0334, 91.0542, 92.0494, 108.0443, 136.0392, 154.0498], [0.550558, 0.132195, 1.32391, 0.133214, 3.07216, 0.11406, 1.045441, 0.816549, 21.524479, 100.0, 73.662014]]",4,154.0499,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C7H7NO3",153.042593084,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","[H]OC(=O)C1=C([H])C(N([H])[H])=C([H])C([H])=C1O[H]",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8522068,"('nist', '1073535')",154,8822266,4,0.71219803573,"/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",1073535,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.8522068,"('nist', '1073540')",154,8822266,4,0.500383303641,"/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",1073540,"Benzoic acid, 2-amino-3-hydroxy-",null,2,154.0499,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C7H7NO3",153.042593,"WJXSWCUQABXPFS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C(=C1)O)N)C(=O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.8522068,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,8822266,8,0.644134975305,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[1.9992871,"('metatlas', '2f372c0fbba2452087a990f25fc98d72')",154,12612644,5,0.539443283817,"/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","metatlas","2f372c0fbba2452087a990f25fc98d72","3-Amino-5-hydroxybenzoic acid","[[53.2086, 65.0393, 66.9892, 68.014, 71.9526, 80.856, 82.8095, 92.0502, 97.696, 110.061, 111.045, 111.064, 126.056, 136.04, 153.043, 154.05, 155.054, 155.154], [1617.82, 2988.58, 1545.3, 1590.07, 11424.3, 1664.17, 1571.7, 9714.52, 1964.54, 106236.0, 4241.87, 2060.87, 2863.43, 60675.7, 14430.3, 137362.0, 6983.68, 2535.61]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"QPEJHSFTZVMSJH-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",null,12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.1726267,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,6415926,6,0.59261908044,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.1823626,"('nist', '1188861')",154,6791399,6,0.601323383536,"/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",1188861,"2,4-Dimethoxyaniline",null,4,154.0863,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C8H11NO2",153.078979,"GEQNZVKIDIPGCO-UHFFFAOYSA-N","InChI=1S/C8H11NO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,9H2,1-2H3","COC1=CC(=C(C=C1)N)OC",1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.1823626,"('nist', '1188860')",154,6791399,6,0.583881138272,"/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",1188860,"2,4-Dimethoxyaniline",null,4,154.0863,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C8H11NO2",153.078979,"GEQNZVKIDIPGCO-UHFFFAOYSA-N","InChI=1S/C8H11NO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,9H2,1-2H3","COC1=CC(=C(C=C1)N)OC",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[1.9663467,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,15455524,3,0.563938536924,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,12801,"AN2","WaterND",-83344.7675825,29892.2175453,-2.78817613501,0.0316535915767,"154.0977@2.36",0.115499205486,154,2.36]
[2.1391506,"('nist', '1180732')",154,5568858.5,3,0.517460083587,"/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",1180732,"5-Aminosalicylic acid",null,4,154.0499,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C7H7NO3",153.042593,"KBOPZPXVLCULAV-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)","C1=CC(=C(C=C1N)C(=O)O)O",12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,154,1.98]
[2.1824987,"('nist', '1188863')",154,7416233.5,13,0.505449554364,"/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",1188863,"2,4-Dimethoxyaniline",null,4,154.0863,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C8H11NO2",153.078979,"GEQNZVKIDIPGCO-UHFFFAOYSA-N","InChI=1S/C8H11NO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,9H2,1-2H3","COC1=CC(=C(C=C1)N)OC",1345,"AN2","WaterND",-4578867.48125,1638046.01195,-2.79532287119,0.0313566549584,"154.0501@2.91",0.11467914111,154,2.91]
[2.3109904,"('metatlas', 'a634f4f5f2d84d24adb386c5d04630ea')",154,15301386,3,0.575124060953,"/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","metatlas","a634f4f5f2d84d24adb386c5d04630ea","3-Amino-4-hydroxybenzoic acid","[[52.4896, 54.2012, 59.5463, 61.8855, 63.7864, 66.5796, 70.1141, 71.9528, 99.509, 108.045, 109.053, 111.044, 123.132, 127.208, 136.039, 149.973, 153.042, 154.05, 155.054, 155.155], [1455.11, 1354.2, 1298.61, 1321.44, 1740.31, 1421.81, 1681.64, 25681.3, 1617.21, 1808.86, 2123.79, 2523.56, 1887.8, 1832.8, 8815.78, 2332.61, 9052.11, 116369.0, 1784.03, 3146.01]]",4,154.05,"positive",null,"cid",0,null,null,"C7H7NO3",153.042593084,"MRBKRZAPGUCWOS-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,154,2.82]
[2.987248,"('nist', '1148007')",165,11340559,4,0.515383108817,"/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",1148007,"trans-2-Hydroxycinnamic acid",null,4,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.987248,"('nist', '1187829')",165,11340559,6,0.59839520021,"/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",1187829,"L-Tyrosine",null,4,165.0546,"positive","[M+H-NH3]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO3",181.073894,"OUYCCCASQSFEME-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)","C1=CC(=CC=C1CC(C(=O)[O-])[NH3+])O",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.987248,"('nist', '1148009')",165,11340559,6,0.520126037733,"/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",1148009,"trans-2-Hydroxycinnamic acid",null,4,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3642048,"('nist', '1073650')",165,2783495,5,0.52394066453,"/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",1073650,"trans-2-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3642048,"('nist', '1073628')",165,2783495,6,0.562283001887,"/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",1073628,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",20,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3642048,"('nist', '1148010')",165,2783495,6,0.526111585105,"/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",1148010,"trans-2-Hydroxycinnamic acid",null,4,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9430625,"('nist', '1073650')",165,15507004,4,0.527317181377,"/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",1073650,"trans-2-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9430625,"('nist', '1073623')",165,15507004,3,0.606139779548,"/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",1073623,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3277408,"('nist', '1073625')",165,4362002,4,0.719009275668,"/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",1073625,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3277408,"('nist', '1073621')",165,4362002,5,0.512422597703,"/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",1073621,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",3,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3277408,"('nist', '1073623')",165,4362002,4,0.59741029923,"/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",1073623,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9813254,"('nist', '1166225')",165,30936970,7,0.62370015262,"/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",1166225,"p-Hydroxyphenyllactic acid",null,4,165.0546,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C9H10O4",182.057909,"JVGVDSSUAVXRDY-UHFFFAOYSA-N","InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)","C1=CC(=CC=C1CC(C(=O)O)O)O",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9813254,"('nist', '1073627')",165,30936970,6,0.704705720896,"/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",1073627,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3157928,"('nist', '1066309')",165,3842970.5,3,0.570778563367,"/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",1066309,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3157928,"('nist', '1187829')",165,3842970.5,5,0.622863274905,"/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",1187829,"L-Tyrosine",null,4,165.0546,"positive","[M+H-NH3]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO3",181.073894,"OUYCCCASQSFEME-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)","C1=CC(=CC=C1CC(C(=O)[O-])[NH3+])O",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9321156,"('nist', '1166225')",165,22426922,7,0.591333998012,"/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",1166225,"p-Hydroxyphenyllactic acid",null,4,165.0546,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C9H10O4",182.057909,"JVGVDSSUAVXRDY-UHFFFAOYSA-N","InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)","C1=CC(=CC=C1CC(C(=O)O)O)O",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9321156,"('nist', '1066310')",165,22426922,3,0.691400620992,"/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",1066310,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9321156,"('nist', '1066313')",165,22426922,4,0.679929807053,"/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",1066313,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.2724667,"('nist', '1073651')",165,3879814.25,5,0.517856633914,"/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",1073651,"trans-2-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.2724667,"('nist', '1073621')",165,3879814.25,4,0.521962625777,"/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",1073621,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",3,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.2724667,"('nist', '1073623')",165,3879814.25,3,0.618181700118,"/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",1073623,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9566948,"('nist', '1187829')",165,16940506,6,0.63005722522,"/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",1187829,"L-Tyrosine",null,4,165.0546,"positive","[M+H-NH3]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO3",181.073894,"OUYCCCASQSFEME-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)","C1=CC(=CC=C1CC(C(=O)[O-])[NH3+])O",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9566948,"('nist', '1073626')",165,16940506,6,0.626335042502,"/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",1073626,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",15,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3417403,"('nist', '1066309')",165,3232821.25,3,0.527929580023,"/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",1066309,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9588413,"('nist', '1066310')",165,10304768,3,0.746594504388,"/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",1066310,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9588413,"('nist', '1226857')",165,10304768,6,0.526010665873,"/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",1226857,"7-Hydroxychromanone",null,4,165.0546,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C9H8O3",164.047344,"GPJCOQPUQUEBTB-UHFFFAOYSA-N","InChI=1S/C9H8O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1,3,5,10H,2,4H2","C1CC(=O)OC2=C1C=CC(=C2)O",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3339186,"('nist', '1148007')",165,3449443.25,5,0.616054824396,"/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",1148007,"trans-2-Hydroxycinnamic acid",null,4,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3339186,"('nist', '1066309')",165,3449443.25,3,0.714066144698,"/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",1066309,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3339186,"('nist', '1066313')",165,3449443.25,4,0.746317334171,"/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",1066313,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9817163,"('nist', '1148019')",165,14454195,3,0.567834560301,"/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",1148019,"trans-2-Hydroxycinnamic acid",null,4,165.0546,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9817163,"('nist', '1066312')",165,14454195,5,0.773105643174,"/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",1066312,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9817163,"('nist', '1073624')",165,14454195,4,0.671983931255,"/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",1073624,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3347236,"('nist', '1066310')",165,3983646.75,3,0.625591895361,"/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",1066310,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3347236,"('nist', '1073628')",165,3983646.75,6,0.554289815466,"/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",1073628,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",20,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9913896,"('nist', '1148007')",165,6395236.5,4,0.511292125539,"/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",1148007,"trans-2-Hydroxycinnamic acid",null,4,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9913896,"('nist', '1073626')",165,6395236.5,5,0.575883944616,"/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",1073626,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",15,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9501627,"('nist', '1073621')",165,11722234,5,0.533551507847,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073621,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",3,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9501627,"('nist', '1066313')",165,11722234,4,0.672072105253,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066313,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3210554,"('nist', '1148007')",165,3538881,4,0.553813854684,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148007,"trans-2-Hydroxycinnamic acid",null,4,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3210554,"('nist', '1073650')",165,3538881,4,0.549059897923,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073650,"trans-2-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3210554,"('nist', '1073624')",165,3538881,3,0.706051219919,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1073624,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[4.9317175,"('nist', '1166225')",165,3500702.5,7,0.674300567774,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1166225,"p-Hydroxyphenyllactic acid",null,4,165.0546,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C9H10O4",182.057909,"JVGVDSSUAVXRDY-UHFFFAOYSA-N","InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)","C1=CC(=CC=C1CC(C(=O)O)O)O",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[4.9317175,"('nist', '1073650')",165,3500702.5,3,0.574112602989,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073650,"trans-2-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[4.9317175,"('nist', '1073628')",165,3500702.5,5,0.598974887149,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073628,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",20,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3378514,"('nist', '1148008')",165,5560226,6,0.57088137534,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1148008,"trans-2-Hydroxycinnamic acid",null,4,165.0546,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3378514,"('nist', '1187829')",165,5560226,6,0.669997879476,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1187829,"L-Tyrosine",null,4,165.0546,"positive","[M+H-NH3]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO3",181.073894,"OUYCCCASQSFEME-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)","C1=CC(=CC=C1CC(C(=O)[O-])[NH3+])O",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3378514,"('nist', '1073623')",165,5560226,3,0.685117096681,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073623,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.5326627,"('nist', '1073628')",165,1335396.25,5,0.538433189453,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1073628,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",20,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9554652,"('nist', '1148012')",165,19916806,6,0.516635671202,"/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",1148012,"trans-2-Hydroxycinnamic acid",null,4,165.0546,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[4.9255079,"('nist', '1073625')",165,5125452,3,0.710726533138,"/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",1073625,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[4.9255079,"('nist', '1073624')",165,5125452,3,0.649224996973,"/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",1073624,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[4.9255079,"('nist', '1066314')",165,5125452,4,0.699845537884,"/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",1066314,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3657977,"('nist', '1073628')",165,2686679.5,4,0.649905887397,"/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",1073628,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",20,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9586388,"('nist', '1148008')",165,15067627,6,0.596171668421,"/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",1148008,"trans-2-Hydroxycinnamic acid",null,4,165.0546,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9586388,"('nist', '1066309')",165,15067627,4,0.681110420396,"/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",1066309,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9586388,"('nist', '1073626')",165,15067627,6,0.76034414108,"/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",1073626,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",15,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[3.1310322,"('nist', '1066310')",165,2481287.75,3,0.750811088585,"/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",1066310,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[3.1310322,"('nist', '1148006')",165,2481287.75,4,0.564173956976,"/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",1148006,"trans-2-Hydroxycinnamic acid",null,4,165.0546,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[4.9198277,"('nist', '1073651')",165,4386101.5,4,0.554233513857,"/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",1073651,"trans-2-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[4.9198277,"('nist', '1148009')",165,4386101.5,7,0.605861131655,"/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",1148009,"trans-2-Hydroxycinnamic acid",null,4,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[4.9198277,"('nist', '1066314')",165,4386101.5,3,0.66606180359,"/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",1066314,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9881183,"('nist', '1066313')",165,13871947,4,0.593499173384,"/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",1066313,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3518757,"('nist', '1066312')",165,4579458.5,4,0.711044002838,"/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",1066312,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3518757,"('nist', '1073628')",165,4579458.5,5,0.515139891529,"/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",1073628,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",20,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.937748,"('nist', '1066311')",165,31887802,4,0.677263007555,"/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",1066311,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.937748,"('nist', '1073626')",165,31887802,6,0.607233032893,"/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",1073626,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",15,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9638201,"('nist', '1166225')",165,18894658,7,0.633742701727,"/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",1166225,"p-Hydroxyphenyllactic acid",null,4,165.0546,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C9H10O4",182.057909,"JVGVDSSUAVXRDY-UHFFFAOYSA-N","InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)","C1=CC(=CC=C1CC(C(=O)O)O)O",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9638201,"('nist', '1187829')",165,18894658,6,0.632361534687,"/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",1187829,"L-Tyrosine",null,4,165.0546,"positive","[M+H-NH3]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C9H11NO3",181.073894,"OUYCCCASQSFEME-UHFFFAOYSA-N","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)","C1=CC(=CC=C1CC(C(=O)[O-])[NH3+])O",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9638201,"('nist', '1148006')",165,18894658,4,0.507351958273,"/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",1148006,"trans-2-Hydroxycinnamic acid",null,4,165.0546,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C9H8O3",164.047344,"PMOWTIHVNWZYFI-AATRIKPKSA-N","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+","C1=CC=C(C(=C1)C=CC(=O)O)O",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3291335,"('nist', '1066308')",165,2908162.5,3,0.699340202078,"/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",1066308,"trans-3-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3291335,"('nist', '1073622')",165,2908162.5,4,0.666154773122,"/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",1073622,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",4,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3291335,"('nist', '1073648')",165,2908162.5,5,0.559433849445,"/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",1073648,"trans-2-Hydroxycinnamic acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",4,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9458524,"('nist', '1073625')",165,34412636,3,0.669023800646,"/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",1073625,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[2.9458524,"('nist', '1073630')",165,34412636,6,0.545164462848,"/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",1073630,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",25,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3218556,"('nist', '1073625')",165,5402126,4,0.731012077747,"/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",1073625,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3218556,"('nist', '1073621')",165,5402126,5,0.522552162358,"/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",1073621,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",3,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[5.3218556,"('nist', '1073631')",165,5402126,6,0.527575728726,"/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",1073631,"p-Coumaric acid",null,2,165.0546,"positive","[M+H]+","Q-TOF",27,"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",8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,165,2.53]
[3.560604,"('nist', '1128705')",285,3827422.25,4,0.611879973648,"/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",1128705,"Glycitein",null,4,285.0757,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C16H12O5",284.068474,"DXYUAIFZCFRPTH-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.560604,"('mona', 'CE000047')",285,3827422.25,8,0.639470631106,"/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","CE000047","Biochanin_A","[[79.054626, 80.396629, 80.646858, 81.370216, 95.048729, 103.053696, 107.049088, 118.040993, 121.028206, 122.274773, 123.043831, 124.015152, 131.048798, 133.064133, 135.04454, 139.038696, 147.044159, 149.023209, 152.010178, 153.017914, 159.04425, 161.098709, 163.038757, 165.015991, 167.032944, 169.064178, 170.021103, 173.059692, 179.033585, 183.079788, 187.075714, 192.041901, 197.060013, 199.074921, 201.054688, 211.075516, 214.061249, 215.069824, 217.085159, 225.053864, 229.085831, 239.070312, 242.057465, 243.06572, 252.041718, 252.604919, 253.049515, 255.065262, 257.080627, 261.7612, 261.869904, 267.065063, 269.044586, 269.563995, 269.860046, 270.052307, 270.247955, 271.055664, 284.293365, 284.543274, 284.728546, 284.866699, 285.075531, 285.285645, 285.606903, 285.869934, 286.078552], [0.104184, 0.096021, 0.097995, 0.090609, 0.202899, 0.256812, 0.540644, 0.530196, 0.724465, 0.087487, 16.108241, 2.262937, 0.433365, 0.221257, 0.173391, 1.305974, 0.422116, 9.552374, 22.834453, 5.429655, 0.21951, 0.122282, 0.997179, 0.128428, 0.638442, 0.119879, 0.245432, 0.426641, 6.084191, 0.179178, 0.313621, 0.435583, 0.669495, 0.354579, 1.163712, 0.423968, 0.123873, 0.980452, 0.134464, 0.281913, 23.475218, 0.534872, 1.531225, 0.356229, 7.122899, 0.145931, 24.453494, 1.994746, 3.915226, 0.092858, 0.100005, 0.500199, 11.605584, 0.196178, 0.274118, 46.589301, 0.156256, 0.198401, 0.111211, 0.40158, 0.270051, 0.582237, 100.0, 0.410905, 0.334037, 0.147126, 22.302995]]",6,285.07576,"positive","[M+H]+","CID","45eV",null,"LC-ESI-ITFT","C16H12O5",284.068473484,"WUADCCWRTIWANL-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3","[H]OC=1C([H])=C(O[H])C2=C(OC([H])=C(C2=O)C=3C([H])=C([H])C(OC([H])([H])[H])=C([H])C3[H])C1[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.560604,"('nist', '1116456')",285,3827422.25,5,0.720422097084,"/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",1116456,"Acacetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.560604,"('mona', 'AU160803')",285,3827422.25,3,0.624020842675,"/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","AU160803","Diazepam","[[117.0566, 118.0644, 125.0144, 140.0248, 141.0327, 143.0595, 147.067, 150.0095, 152.0246, 154.0408, 155.0439, 156.0377, 167.0121, 169.009, 172.062, 179.0362, 180.0199, 181.0324, 182.0168, 182.0358, 183.039, 184.0325, 192.0799, 193.0879, 194.0917, 204.0801, 205.0872, 206.0833, 207.0308, 207.0904, 216.0567, 220.0989, 221.083, 221.106, 222.1146, 226.0404, 227.0486, 228.0569, 229.0597, 230.0537, 240.0569, 241.0523, 242.0588, 243.0488, 243.0657, 255.0677, 256.0735, 257.0837, 258.0864, 259.0803, 260.0842, 285.0793, 286.0819, 287.0763, 288.0792], [0.957789, 0.715934, 0.747877, 0.534922, 0.817341, 0.707314, 1.664089, 0.663709, 0.702244, 42.327798, 2.535683, 9.211307, 2.726328, 0.684497, 5.044492, 3.665357, 3.402206, 1.211307, 0.816327, 5.858284, 0.517176, 1.391811, 0.819369, 39.992394, 4.584104, 1.059196, 0.956775, 0.839143, 0.710356, 0.918241, 1.88972, 0.573964, 0.547091, 3.210546, 32.794017, 0.879706, 2.331347, 22.868805, 3.120294, 5.216884, 0.861453, 5.258461, 2.188364, 1.290911, 0.744835, 3.836735, 0.993789, 29.360882, 3.829129, 6.03676, 0.54557, 100.0, 14.401318, 20.464951, 1.863354]]",4,285.0789,"positive","[M+H]+","CID","30 eV",null,"LC-ESI-QTOF","C16H13ClN2O",284.071640716,"AAOVKJBEBIDNHE-UHFFFAOYSA-N","InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3","[H]C=1C([H])=C([H])C(=C([H])C1[H])C2=NC([H])([H])C(=O)N(C=3C([H])=C([H])C(Cl)=C([H])C23)C([H])([H])[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5350528,"('nist', '1159036')",285,24654910,20,0.529961897108,"/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",1159036,"Genkwanin",null,4,285.0757,"positive","[M+H]+","HCD",42,"Thermo Finnigan Elite Orbitrap",null,"C16H12O5",284.068474,"JPMYFOBNRRGFNO-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5350528,"('nist', '1116458')",285,24654910,8,0.778806255215,"/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",1116458,"Acacetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5350528,"('mona', 'BML00747')",285,24654910,5,0.637993855951,"/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","BML00747","Biochanin A","[[123.0407, 124.0115, 152.0093, 229.07, 241.0442, 253.0508, 270.0522, 285.0738], [0.735643, 0.616991, 1.091599, 0.688182, 0.878026, 0.5458, 1.70859, 100.0]]",4,285.0758,"positive","[M+H]+",null,"10 ev",null,"LC-ESI-QTOF","C16H12O5",284.068473484,"WUADCCWRTIWANL-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3","[H]OC=1C([H])=C(O[H])C2=C(OC([H])=C(C2=O)C=3C([H])=C([H])C(OC([H])([H])[H])=C([H])C3[H])C1[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5454025,"('nist', '1159034')",285,32939212,11,0.714744817858,"/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",1159034,"Genkwanin",null,4,285.0757,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C16H12O5",284.068474,"JPMYFOBNRRGFNO-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5454025,"('nist', '1116450')",285,32939212,3,0.626457179207,"/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",1116450,"Acacetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5454025,"('nist', '1077126')",285,32939212,14,0.64218888588,"/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",1077126,"Glycitein",null,2,285.0758,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"DXYUAIFZCFRPTH-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5454025,"('nist', '1116460')",285,32939212,9,0.61278602801,"/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",1116460,"Acacetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",35,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5367138,"('mona', 'CE000047')",285,43751320,10,0.554866723271,"/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","CE000047","Biochanin_A","[[79.054626, 80.396629, 80.646858, 81.370216, 95.048729, 103.053696, 107.049088, 118.040993, 121.028206, 122.274773, 123.043831, 124.015152, 131.048798, 133.064133, 135.04454, 139.038696, 147.044159, 149.023209, 152.010178, 153.017914, 159.04425, 161.098709, 163.038757, 165.015991, 167.032944, 169.064178, 170.021103, 173.059692, 179.033585, 183.079788, 187.075714, 192.041901, 197.060013, 199.074921, 201.054688, 211.075516, 214.061249, 215.069824, 217.085159, 225.053864, 229.085831, 239.070312, 242.057465, 243.06572, 252.041718, 252.604919, 253.049515, 255.065262, 257.080627, 261.7612, 261.869904, 267.065063, 269.044586, 269.563995, 269.860046, 270.052307, 270.247955, 271.055664, 284.293365, 284.543274, 284.728546, 284.866699, 285.075531, 285.285645, 285.606903, 285.869934, 286.078552], [0.104184, 0.096021, 0.097995, 0.090609, 0.202899, 0.256812, 0.540644, 0.530196, 0.724465, 0.087487, 16.108241, 2.262937, 0.433365, 0.221257, 0.173391, 1.305974, 0.422116, 9.552374, 22.834453, 5.429655, 0.21951, 0.122282, 0.997179, 0.128428, 0.638442, 0.119879, 0.245432, 0.426641, 6.084191, 0.179178, 0.313621, 0.435583, 0.669495, 0.354579, 1.163712, 0.423968, 0.123873, 0.980452, 0.134464, 0.281913, 23.475218, 0.534872, 1.531225, 0.356229, 7.122899, 0.145931, 24.453494, 1.994746, 3.915226, 0.092858, 0.100005, 0.500199, 11.605584, 0.196178, 0.274118, 46.589301, 0.156256, 0.198401, 0.111211, 0.40158, 0.270051, 0.582237, 100.0, 0.410905, 0.334037, 0.147126, 22.302995]]",6,285.07576,"positive","[M+H]+","CID","45eV",null,"LC-ESI-ITFT","C16H12O5",284.068473484,"WUADCCWRTIWANL-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3","[H]OC=1C([H])=C(O[H])C2=C(OC([H])=C(C2=O)C=3C([H])=C([H])C(OC([H])([H])[H])=C([H])C3[H])C1[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5367138,"('nist', '1116453')",285,43751320,4,0.799761393587,"/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",1116453,"Acacetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5367138,"('mona', 'BML00828')",285,43751320,3,0.813199695205,"/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","BML00828","Acacetin","[[133.0672, 153.0191, 241.0425, 242.0553, 242.0981, 270.0505, 270.0993, 285.0738], [2.075154, 2.523836, 0.673023, 16.741447, 0.673023, 20.7235, 0.841279, 100.0]]",4,285.0758,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C16H12O5",284.068473484,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","[H]OC=1C([H])=C(O[H])C=2C(=O)C([H])=C(OC2C1[H])C=3C([H])=C([H])C(OC([H])([H])[H])=C([H])C3[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9737555,"('mona', 'CE000046')",285,3952911.75,17,0.638944567508,"/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","CE000046","Biochanin_A","[[75.167694, 81.20742, 95.048599, 100.137169, 103.053665, 107.048592, 114.107971, 118.041237, 121.028091, 123.043961, 124.015373, 124.488213, 128.527054, 131.049301, 133.064774, 139.038925, 147.044022, 149.023346, 152.010361, 153.018127, 158.902298, 163.038956, 167.033646, 170.020554, 173.060394, 179.033966, 180.145142, 180.583603, 183.080063, 187.074707, 188.450394, 192.042145, 195.838531, 197.060074, 199.075195, 201.054886, 211.077209, 215.070801, 225.053085, 229.086136, 239.070541, 242.057587, 243.065231, 252.041962, 252.607941, 253.049896, 253.224182, 255.065689, 257.081177, 259.827179, 267.066376, 269.045013, 269.567535, 269.858002, 270.052826, 271.057159, 284.293427, 285.075836, 285.603699, 286.078857], [0.055134, 0.055106, 0.087297, 0.090864, 0.14735, 0.222604, 0.053303, 0.158037, 0.327775, 6.287445, 0.772709, 0.058699, 0.059258, 0.148154, 0.083411, 0.472659, 0.127429, 3.64122, 8.578153, 2.046803, 0.061236, 0.407461, 0.296799, 0.072097, 0.125329, 2.393032, 0.081982, 0.065558, 0.092458, 0.120736, 0.08933, 0.198396, 0.08054, 0.230227, 0.111691, 0.443755, 0.108083, 0.422288, 0.10931, 9.216972, 0.140734, 0.582123, 0.113305, 2.504517, 0.06547, 9.452243, 0.080615, 0.719887, 1.725166, 0.059705, 0.169688, 4.585631, 0.095646, 0.104174, 17.753433, 0.093233, 0.083428, 100.0, 0.304353, 9.375745]]",6,285.07576,"positive","[M+H]+","CID","35eV",null,"LC-ESI-ITFT","C16H12O5",284.068473484,"WUADCCWRTIWANL-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3","[H]OC=1C([H])=C(O[H])C2=C(OC([H])=C(C2=O)C=3C([H])=C([H])C(OC([H])([H])[H])=C([H])C3[H])C1[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9737555,"('nist', '1116987')",285,3952911.75,4,0.844006599961,"/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",1116987,"Prunetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"KQMVAGISDHMXJJ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9737555,"('mona', 'BML00754')",285,3952911.75,8,0.771286400186,"/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","BML00754","Biochanin A","[[107.0501, 118.0431, 123.0409, 123.0456, 124.0171, 149.0216, 152.0077, 153.0158, 158.0327, 179.0255, 179.038, 197.0534, 213.0565, 229.0823, 241.0503, 242.057, 252.0385, 253.0476, 255.0644, 269.0426, 270.0492, 270.0953, 285.0725], [1.71398, 2.035351, 1.339047, 3.374397, 1.606856, 1.606856, 13.015533, 5.731119, 1.231923, 2.035351, 1.392608, 2.30316, 2.30316, 7.873594, 1.285485, 4.177825, 1.499732, 6.802357, 1.44617, 6.052491, 13.926085, 1.339047, 100.0]]",4,285.0758,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C16H12O5",284.068473484,"WUADCCWRTIWANL-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3","[H]OC=1C([H])=C(O[H])C2=C(OC([H])=C(C2=O)C=3C([H])=C([H])C(OC([H])([H])[H])=C([H])C3[H])C1[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9737555,"('mona', 'AU160803')",285,3952911.75,4,0.598753377955,"/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","AU160803","Diazepam","[[117.0566, 118.0644, 125.0144, 140.0248, 141.0327, 143.0595, 147.067, 150.0095, 152.0246, 154.0408, 155.0439, 156.0377, 167.0121, 169.009, 172.062, 179.0362, 180.0199, 181.0324, 182.0168, 182.0358, 183.039, 184.0325, 192.0799, 193.0879, 194.0917, 204.0801, 205.0872, 206.0833, 207.0308, 207.0904, 216.0567, 220.0989, 221.083, 221.106, 222.1146, 226.0404, 227.0486, 228.0569, 229.0597, 230.0537, 240.0569, 241.0523, 242.0588, 243.0488, 243.0657, 255.0677, 256.0735, 257.0837, 258.0864, 259.0803, 260.0842, 285.0793, 286.0819, 287.0763, 288.0792], [0.957789, 0.715934, 0.747877, 0.534922, 0.817341, 0.707314, 1.664089, 0.663709, 0.702244, 42.327798, 2.535683, 9.211307, 2.726328, 0.684497, 5.044492, 3.665357, 3.402206, 1.211307, 0.816327, 5.858284, 0.517176, 1.391811, 0.819369, 39.992394, 4.584104, 1.059196, 0.956775, 0.839143, 0.710356, 0.918241, 1.88972, 0.573964, 0.547091, 3.210546, 32.794017, 0.879706, 2.331347, 22.868805, 3.120294, 5.216884, 0.861453, 5.258461, 2.188364, 1.290911, 0.744835, 3.836735, 0.993789, 29.360882, 3.829129, 6.03676, 0.54557, 100.0, 14.401318, 20.464951, 1.863354]]",4,285.0789,"positive","[M+H]+","CID","30 eV",null,"LC-ESI-QTOF","C16H13ClN2O",284.071640716,"AAOVKJBEBIDNHE-UHFFFAOYSA-N","InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3","[H]C=1C([H])=C([H])C(=C([H])C1[H])C2=NC([H])([H])C(=O)N(C=3C([H])=C([H])C(Cl)=C([H])C23)C([H])([H])[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5471224,"('nist', '1159034')",285,10534584,6,0.867757853146,"/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",1159034,"Genkwanin",null,4,285.0757,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C16H12O5",284.068474,"JPMYFOBNRRGFNO-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5471224,"('mona', 'BML00818')",285,10534584,3,0.823839295437,"/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","BML00818","Acacetin","[[242.0534, 270.0518, 285.0736], [2.61962, 1.710773, 100.0]]",4,285.0758,"positive","[M+H]+",null,"10 ev",null,"LC-ESI-QTOF","C16H12O5",284.068473484,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","[H]OC=1C([H])=C(O[H])C=2C(=O)C([H])=C(OC2C1[H])C=3C([H])=C([H])C(OC([H])([H])[H])=C([H])C3[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5471224,"('mona', 'BML00754')",285,10534584,8,0.763485514896,"/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","BML00754","Biochanin A","[[107.0501, 118.0431, 123.0409, 123.0456, 124.0171, 149.0216, 152.0077, 153.0158, 158.0327, 179.0255, 179.038, 197.0534, 213.0565, 229.0823, 241.0503, 242.057, 252.0385, 253.0476, 255.0644, 269.0426, 270.0492, 270.0953, 285.0725], [1.71398, 2.035351, 1.339047, 3.374397, 1.606856, 1.606856, 13.015533, 5.731119, 1.231923, 2.035351, 1.392608, 2.30316, 2.30316, 7.873594, 1.285485, 4.177825, 1.499732, 6.802357, 1.44617, 6.052491, 13.926085, 1.339047, 100.0]]",4,285.0758,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C16H12O5",284.068473484,"WUADCCWRTIWANL-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3","[H]OC=1C([H])=C(O[H])C2=C(OC([H])=C(C2=O)C=3C([H])=C([H])C(OC([H])([H])[H])=C([H])C3[H])C1[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9792245,"('nist', '1176726')",285,2510654.25,9,0.704513578624,"/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",1176726,"Benz(b)indeno(1,2-d)pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro-",null,4,285.0757,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O6",302.079039,"WZUVPPKBWHMQCE-UHFFFAOYSA-N","InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2","C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9792245,"('nist', '1116987')",285,2510654.25,4,0.887892441837,"/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",1116987,"Prunetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"KQMVAGISDHMXJJ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9792245,"('nist', '1116454')",285,2510654.25,4,0.873322862345,"/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",1116454,"Acacetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9792245,"('mona', 'AU160802')",285,2510654.25,3,0.79649654304,"/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","AU160802","Diazepam","[[154.0407, 156.0377, 182.0358, 193.0877, 222.1145, 228.0569, 257.0838, 258.087, 259.0806, 285.0793, 286.0819, 287.0763, 288.0792], [2.167229, 0.630285, 0.881289, 1.058086, 1.696141, 1.525211, 4.273729, 0.599841, 1.080126, 100.0, 16.272137, 25.649669, 1.945242]]",4,285.0789,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C16H13ClN2O",284.071640716,"AAOVKJBEBIDNHE-UHFFFAOYSA-N","InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3","[H]C=1C([H])=C([H])C(=C([H])C1[H])C2=NC([H])([H])C(=O)N(C=3C([H])=C([H])C(Cl)=C([H])C23)C([H])([H])[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
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[3.5530245,"('mona', 'BML00747')",285,39804192,3,0.786966752872,"/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","BML00747","Biochanin A","[[123.0407, 124.0115, 152.0093, 229.07, 241.0442, 253.0508, 270.0522, 285.0738], [0.735643, 0.616991, 1.091599, 0.688182, 0.878026, 0.5458, 1.70859, 100.0]]",4,285.0758,"positive","[M+H]+",null,"10 ev",null,"LC-ESI-QTOF","C16H12O5",284.068473484,"WUADCCWRTIWANL-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3","[H]OC=1C([H])=C(O[H])C2=C(OC([H])=C(C2=O)C=3C([H])=C([H])C(OC([H])([H])[H])=C([H])C3[H])C1[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9828634,"('nist', '1128697')",285,3504940.25,16,0.619137567459,"/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",1128697,"Glycitein",null,4,285.0757,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C16H12O5",284.068474,"DXYUAIFZCFRPTH-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9828634,"('mona', 'CE000046')",285,3504940.25,18,0.66654545326,"/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","CE000046","Biochanin_A","[[75.167694, 81.20742, 95.048599, 100.137169, 103.053665, 107.048592, 114.107971, 118.041237, 121.028091, 123.043961, 124.015373, 124.488213, 128.527054, 131.049301, 133.064774, 139.038925, 147.044022, 149.023346, 152.010361, 153.018127, 158.902298, 163.038956, 167.033646, 170.020554, 173.060394, 179.033966, 180.145142, 180.583603, 183.080063, 187.074707, 188.450394, 192.042145, 195.838531, 197.060074, 199.075195, 201.054886, 211.077209, 215.070801, 225.053085, 229.086136, 239.070541, 242.057587, 243.065231, 252.041962, 252.607941, 253.049896, 253.224182, 255.065689, 257.081177, 259.827179, 267.066376, 269.045013, 269.567535, 269.858002, 270.052826, 271.057159, 284.293427, 285.075836, 285.603699, 286.078857], [0.055134, 0.055106, 0.087297, 0.090864, 0.14735, 0.222604, 0.053303, 0.158037, 0.327775, 6.287445, 0.772709, 0.058699, 0.059258, 0.148154, 0.083411, 0.472659, 0.127429, 3.64122, 8.578153, 2.046803, 0.061236, 0.407461, 0.296799, 0.072097, 0.125329, 2.393032, 0.081982, 0.065558, 0.092458, 0.120736, 0.08933, 0.198396, 0.08054, 0.230227, 0.111691, 0.443755, 0.108083, 0.422288, 0.10931, 9.216972, 0.140734, 0.582123, 0.113305, 2.504517, 0.06547, 9.452243, 0.080615, 0.719887, 1.725166, 0.059705, 0.169688, 4.585631, 0.095646, 0.104174, 17.753433, 0.093233, 0.083428, 100.0, 0.304353, 9.375745]]",6,285.07576,"positive","[M+H]+","CID","35eV",null,"LC-ESI-ITFT","C16H12O5",284.068473484,"WUADCCWRTIWANL-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3","[H]OC=1C([H])=C(O[H])C2=C(OC([H])=C(C2=O)C=3C([H])=C([H])C(OC([H])([H])[H])=C([H])C3[H])C1[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
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[3.9828634,"('mona', 'AU160802')",285,3504940.25,3,0.771076857546,"/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","AU160802","Diazepam","[[154.0407, 156.0377, 182.0358, 193.0877, 222.1145, 228.0569, 257.0838, 258.087, 259.0806, 285.0793, 286.0819, 287.0763, 288.0792], [2.167229, 0.630285, 0.881289, 1.058086, 1.696141, 1.525211, 4.273729, 0.599841, 1.080126, 100.0, 16.272137, 25.649669, 1.945242]]",4,285.0789,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C16H13ClN2O",284.071640716,"AAOVKJBEBIDNHE-UHFFFAOYSA-N","InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3","[H]C=1C([H])=C([H])C(=C([H])C1[H])C2=NC([H])([H])C(=O)N(C=3C([H])=C([H])C(Cl)=C([H])C23)C([H])([H])[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5523827,"('nist', '1128705')",285,14852180,5,0.557730146811,"/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",1128705,"Glycitein",null,4,285.0757,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C16H12O5",284.068474,"DXYUAIFZCFRPTH-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5523827,"('nist', '1116454')",285,14852180,4,0.771922775008,"/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",1116454,"Acacetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9725015,"('nist', '1128697')",285,2311810.25,13,0.589314716607,"/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",1128697,"Glycitein",null,4,285.0757,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C16H12O5",284.068474,"DXYUAIFZCFRPTH-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9725015,"('nist', '1159034')",285,2311810.25,7,0.795762081611,"/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",1159034,"Genkwanin",null,4,285.0757,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C16H12O5",284.068474,"JPMYFOBNRRGFNO-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9725015,"('nist', '1116454')",285,2311810.25,5,0.821297610908,"/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",1116454,"Acacetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9725015,"('mona', 'UF408401')",285,2311810.25,3,0.52565545722,"/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","UF408401","Diazepam","[[91.0543, 104.0496, 105.0336, 106.0651, 116.0497, 117.0575, 118.0653, 119.0732, 125.0154, 138.9944, 140.0267, 141.0343, 143.0604, 144.0685, 146.0606, 147.0682, 150.0108, 152.0266, 154.0421, 165.0216, 165.0704, 167.0136, 172.0634, 179.0373, 180.0214, 181.0889, 182.037, 192.0807, 193.0889, 194.0969, 195.1052, 204.081, 205.0889, 206.0839, 207.0323, 207.0921, 208.1, 216.0579, 220.1, 221.084, 221.1077, 222.1154, 223.0987, 226.0425, 227.05, 228.0577, 230.0733, 240.0579, 241.0531, 242.061, 243.069, 249.1032, 250.1106, 255.0688, 256.0772, 257.0843, 269.0486, 285.0794], [6.941983, 0.863964, 4.537392, 0.263706, 1.890441, 1.708816, 0.819428, 0.322795, 0.601267, 0.318715, 0.753736, 1.640557, 0.382007, 0.262239, 0.406185, 2.712577, 1.307424, 1.482078, 66.175327, 0.372831, 0.300038, 5.557001, 7.889337, 7.408673, 5.948457, 0.240883, 9.51491, 0.46193, 45.189939, 0.972525, 0.397942, 1.244975, 1.282012, 0.817967, 1.188988, 1.035921, 0.299693, 4.351788, 1.034033, 1.059771, 4.676939, 45.062042, 0.312615, 1.80211, 4.709245, 41.85758, 2.869235, 1.330593, 10.681581, 3.32521, 1.086959, 0.355211, 0.825566, 8.012967, 1.24427, 48.889729, 0.264621, 100.0]]",4,285.0789,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C16H13ClN2O",284.071640716,"AAOVKJBEBIDNHE-UHFFFAOYSA-N","InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3","[H]C=1C([H])=C([H])C(=C([H])C1[H])C2=NC([H])([H])C(=O)N(C=3C([H])=C([H])C(Cl)=C([H])C23)C([H])([H])[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5512063,"('nist', '1208712')",285,30442200,5,0.674798725906,"/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",1208712,"5,6-Dihydroxy-7-methoxyflavone",null,4,285.0757,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C16H12O5",284.068474,"ZTHLHHDJRXJGRX-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3","COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5512063,"('nist', '1116455')",285,30442200,5,0.72664350995,"/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",1116455,"Acacetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5512063,"('mona', 'AU160803')",285,30442200,3,0.601994491138,"/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","AU160803","Diazepam","[[117.0566, 118.0644, 125.0144, 140.0248, 141.0327, 143.0595, 147.067, 150.0095, 152.0246, 154.0408, 155.0439, 156.0377, 167.0121, 169.009, 172.062, 179.0362, 180.0199, 181.0324, 182.0168, 182.0358, 183.039, 184.0325, 192.0799, 193.0879, 194.0917, 204.0801, 205.0872, 206.0833, 207.0308, 207.0904, 216.0567, 220.0989, 221.083, 221.106, 222.1146, 226.0404, 227.0486, 228.0569, 229.0597, 230.0537, 240.0569, 241.0523, 242.0588, 243.0488, 243.0657, 255.0677, 256.0735, 257.0837, 258.0864, 259.0803, 260.0842, 285.0793, 286.0819, 287.0763, 288.0792], [0.957789, 0.715934, 0.747877, 0.534922, 0.817341, 0.707314, 1.664089, 0.663709, 0.702244, 42.327798, 2.535683, 9.211307, 2.726328, 0.684497, 5.044492, 3.665357, 3.402206, 1.211307, 0.816327, 5.858284, 0.517176, 1.391811, 0.819369, 39.992394, 4.584104, 1.059196, 0.956775, 0.839143, 0.710356, 0.918241, 1.88972, 0.573964, 0.547091, 3.210546, 32.794017, 0.879706, 2.331347, 22.868805, 3.120294, 5.216884, 0.861453, 5.258461, 2.188364, 1.290911, 0.744835, 3.836735, 0.993789, 29.360882, 3.829129, 6.03676, 0.54557, 100.0, 14.401318, 20.464951, 1.863354]]",4,285.0789,"positive","[M+H]+","CID","30 eV",null,"LC-ESI-QTOF","C16H13ClN2O",284.071640716,"AAOVKJBEBIDNHE-UHFFFAOYSA-N","InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3","[H]C=1C([H])=C([H])C(=C([H])C1[H])C2=NC([H])([H])C(=O)N(C=3C([H])=C([H])C(Cl)=C([H])C23)C([H])([H])[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5567861,"('nist', '1176727')",285,5060094.5,5,0.623884324775,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1176727,"Benz(b)indeno(1,2-d)pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro-",null,4,285.0757,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C16H14O6",302.079039,"WZUVPPKBWHMQCE-UHFFFAOYSA-N","InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2","C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5567861,"('nist', '1116450')",285,5060094.5,3,0.861634359265,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1116450,"Acacetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5567861,"('nist', '1116458')",285,5060094.5,5,0.593941010872,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1116458,"Acacetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5324617,"('nist', '1128697')",285,29359196,11,0.700426491131,"/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",1128697,"Glycitein",null,4,285.0757,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C16H12O5",284.068474,"DXYUAIFZCFRPTH-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5324617,"('nist', '1159034')",285,29359196,8,0.75745380862,"/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",1159034,"Genkwanin",null,4,285.0757,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C16H12O5",284.068474,"JPMYFOBNRRGFNO-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5324617,"('nist', '1116987')",285,29359196,3,0.806163788998,"/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",1116987,"Prunetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"KQMVAGISDHMXJJ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.5324617,"('nist', '1116449')",285,29359196,3,0.881177828484,"/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",1116449,"Acacetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9717141,"('mona', 'CE000046')",285,12077115,16,0.711080660562,"/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","CE000046","Biochanin_A","[[75.167694, 81.20742, 95.048599, 100.137169, 103.053665, 107.048592, 114.107971, 118.041237, 121.028091, 123.043961, 124.015373, 124.488213, 128.527054, 131.049301, 133.064774, 139.038925, 147.044022, 149.023346, 152.010361, 153.018127, 158.902298, 163.038956, 167.033646, 170.020554, 173.060394, 179.033966, 180.145142, 180.583603, 183.080063, 187.074707, 188.450394, 192.042145, 195.838531, 197.060074, 199.075195, 201.054886, 211.077209, 215.070801, 225.053085, 229.086136, 239.070541, 242.057587, 243.065231, 252.041962, 252.607941, 253.049896, 253.224182, 255.065689, 257.081177, 259.827179, 267.066376, 269.045013, 269.567535, 269.858002, 270.052826, 271.057159, 284.293427, 285.075836, 285.603699, 286.078857], [0.055134, 0.055106, 0.087297, 0.090864, 0.14735, 0.222604, 0.053303, 0.158037, 0.327775, 6.287445, 0.772709, 0.058699, 0.059258, 0.148154, 0.083411, 0.472659, 0.127429, 3.64122, 8.578153, 2.046803, 0.061236, 0.407461, 0.296799, 0.072097, 0.125329, 2.393032, 0.081982, 0.065558, 0.092458, 0.120736, 0.08933, 0.198396, 0.08054, 0.230227, 0.111691, 0.443755, 0.108083, 0.422288, 0.10931, 9.216972, 0.140734, 0.582123, 0.113305, 2.504517, 0.06547, 9.452243, 0.080615, 0.719887, 1.725166, 0.059705, 0.169688, 4.585631, 0.095646, 0.104174, 17.753433, 0.093233, 0.083428, 100.0, 0.304353, 9.375745]]",6,285.07576,"positive","[M+H]+","CID","35eV",null,"LC-ESI-ITFT","C16H12O5",284.068473484,"WUADCCWRTIWANL-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3","[H]OC=1C([H])=C(O[H])C2=C(OC([H])=C(C2=O)C=3C([H])=C([H])C(OC([H])([H])[H])=C([H])C3[H])C1[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9717141,"('nist', '1116987')",285,12077115,4,0.885859486492,"/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",1116987,"Prunetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"KQMVAGISDHMXJJ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9717141,"('nist', '1116449')",285,12077115,3,0.904700394815,"/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",1116449,"Acacetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.543201,"('nist', '1159034')",285,34772440,6,0.831879343908,"/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",1159034,"Genkwanin",null,4,285.0757,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C16H12O5",284.068474,"JPMYFOBNRRGFNO-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.543201,"('nist', '1128696')",285,34772440,6,0.838195319045,"/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",1128696,"Glycitein",null,4,285.0757,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C16H12O5",284.068474,"DXYUAIFZCFRPTH-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.543201,"('mona', 'BML00818')",285,34772440,3,0.779409829425,"/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","BML00818","Acacetin","[[242.0534, 270.0518, 285.0736], [2.61962, 1.710773, 100.0]]",4,285.0758,"positive","[M+H]+",null,"10 ev",null,"LC-ESI-QTOF","C16H12O5",284.068473484,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","[H]OC=1C([H])=C(O[H])C=2C(=O)C([H])=C(OC2C1[H])C=3C([H])=C([H])C(OC([H])([H])[H])=C([H])C3[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9775949,"('nist', '1159035')",285,4299278,10,0.65433728355,"/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",1159035,"Genkwanin",null,4,285.0757,"positive","[M+H]+","HCD",34,"Thermo Finnigan Elite Orbitrap",null,"C16H12O5",284.068474,"JPMYFOBNRRGFNO-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3","COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9775949,"('nist', '1208712')",285,4299278,8,0.687635269614,"/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",1208712,"5,6-Dihydroxy-7-methoxyflavone",null,4,285.0757,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C16H12O5",284.068474,"ZTHLHHDJRXJGRX-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3","COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9775949,"('nist', '1116457')",285,4299278,5,0.689956002254,"/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",1116457,"Acacetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",27,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
[3.9775949,"('mona', 'EA262604')",285,4299278,4,0.713233133723,"/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","EA262604","Diazepam","[[58.0286, 91.0543, 105.0336, 147.0679, 150.0111, 154.0417, 167.0135, 172.0629, 179.037, 180.0209, 182.0367, 193.0885, 207.0321, 216.0567, 221.1071, 222.1151, 227.0488, 228.0574, 230.0724, 241.0525, 242.0601, 243.0677, 255.0677, 257.0839, 285.079], [0.241611, 1.157161, 2.430016, 0.317508, 0.196336, 15.328214, 0.886164, 1.376275, 1.344703, 1.454969, 4.826853, 5.044094, 0.480919, 0.367857, 0.80453, 9.084333, 0.807205, 10.466022, 0.493322, 1.115845, 0.446152, 0.330702, 1.157155, 18.614245, 100.0]]",4,285.0789,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C16H13ClN2O",284.071640716,"AAOVKJBEBIDNHE-UHFFFAOYSA-N","InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3","[H]C=1C([H])=C([H])C(=C([H])C1[H])C2=NC([H])([H])C(=O)N(C=3C([H])=C([H])C(Cl)=C([H])C23)C([H])([H])[H]",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
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[3.5471573,"('nist', '1116451')",285,14065595,4,0.638403471997,"/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",1116451,"Acacetin",null,3,285.0758,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C16H12O5",284.068474,"DANYIYRPLHHOCZ-UHFFFAOYSA-N","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3","COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O",11656,"AN2","WaterND",-173333.546263,64424.3017484,-2.69049941651,0.0360286998143,"285.0872@4.57",0.126009935234,285,4.57]
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[5.0709932,"('nist', '1223931')",345,1807923.5,5,0.552461832412,"/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",1223931,"4'-Hydroxy-2,3',5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LSFVPVUVPZXWOA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-14-6-8-16(23-2)12(9-14)5-7-15(20)13-10-17(24-3)19(21)18(11-13)25-4/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.0709932,"('nist', '1222692')",345,1807923.5,3,0.557625425402,"/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",1222692,"2'-Hydroxy-3,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"CEBBHGDAHZDJTP-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.0709932,"('nist', '1225948')",345,1807923.5,3,0.515201165578,"/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",1225948,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.0709932,"('nist', '1225815')",345,1807923.5,3,0.532483102442,"/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",1225815,"2'-Hydroxy-3,4,5,6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"OEKOYDNDUSEWAD-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-15-7-5-6-13(20)18(15)14(21)9-8-12-10-16(23-2)19(25-4)17(11-12)24-3/h5-11,20H,1-4H3/b9-8+","COC1=CC=CC(=C1C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.456394,"('nist', '1223647')",345,3601572.25,4,0.553100853037,"/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",1223647,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.456394,"('nist', '1222691')",345,3601572.25,4,0.537648259673,"/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",1222691,"2'-Hydroxy-3,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"CEBBHGDAHZDJTP-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.456394,"('nist', '1225456')",345,3601572.25,5,0.560785413053,"/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",1225456,"2'-Hydroxy-2,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"IAUDUEQNUVKNBT-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+","COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.8207143,"('nist', '1225947')",345,8464447,3,0.536758568199,"/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",1225947,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.8207143,"('nist', '1208282')",345,8464447,3,0.530690245834,"/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",1208282,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.8207143,"('nist', '1208279')",345,8464447,3,0.528565275303,"/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",1208279,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.8207143,"('mona', 'BML01755')",345,8464447,3,0.514587200688,"/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","BML01755","4-Hydroxy-2',3,4',6'-tetramethoxychalcone","[[104.9936, 145.0312, 177.0537, 180.038, 195.0641, 195.1021, 262.9872, 327.1275, 345.1321], [1.345533, 1.991389, 13.186222, 1.291712, 65.016146, 3.2831, 2.099031, 1.345533, 100.0]]",4,345.1333,"positive","[M+H]+",null,"10 ev",null,"LC-ESI-QTOF","C19H20O6",344.12598836,"BAHHZVVNFAOLAZ-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+","[H]OC1=C([H])C([H])=C(C([H])=C([H])C(=O)C=2C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C([H])C2OC([H])([H])[H])C([H])=C1OC([H])([H])[H]",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[4.8207143,"('nist', '1225455')",345,8464447,4,0.556262653671,"/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",1225455,"2'-Hydroxy-2,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"IAUDUEQNUVKNBT-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+","COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.9994187,"('nist', '1225947')",345,8711153,3,0.553709887009,"/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",1225947,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[5.1723833,"('nist', '1222691')",345,6139209,4,0.530116265229,"/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",1222691,"2'-Hydroxy-3,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"CEBBHGDAHZDJTP-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.1723833,"('nist', '1223930')",345,6139209,5,0.5512531189,"/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",1223930,"4'-Hydroxy-2,3',5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LSFVPVUVPZXWOA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-14-6-8-16(23-2)12(9-14)5-7-15(20)13-10-17(24-3)19(21)18(11-13)25-4/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)O)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.3471397,"('nist', '1208283')",345,5557316.5,3,0.542897746623,"/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",1208283,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[5.3471397,"('nist', '1223125')",345,5557316.5,3,0.553904877771,"/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",1223125,"3-Hydroxy-2',4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"YZUGNKFMDOBYCA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)15(21)9-12/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.3471397,"('nist', '1225815')",345,5557316.5,3,0.549149058977,"/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",1225815,"2'-Hydroxy-3,4,5,6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"OEKOYDNDUSEWAD-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-15-7-5-6-13(20)18(15)14(21)9-8-12-10-16(23-2)19(25-4)17(11-12)24-3/h5-11,20H,1-4H3/b9-8+","COC1=CC=CC(=C1C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[5.5190565,"('nist', '1222692')",345,11170216,3,0.54393883455,"/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",1222692,"2'-Hydroxy-3,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"CEBBHGDAHZDJTP-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
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[4.9172664,"('nist', '1225948')",345,3581199,5,0.526522294734,"/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",1225948,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.9172664,"('nist', '1223648')",345,3581199,4,0.553889132994,"/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",1223648,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",5,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.0986229,"('nist', '1225456')",345,1946448.125,3,0.530784032399,"/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",1225456,"2'-Hydroxy-2,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"IAUDUEQNUVKNBT-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+","COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.3170185,"('nist', '1208283')",345,2972929.5,3,0.517034549735,"/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",1208283,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.3170185,"('nist', '1223146')",345,2972929.5,3,0.530841249952,"/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",1223146,"4-Hydroxy-2',3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"BAHHZVVNFAOLAZ-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC(=C(C=C2)O)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.3170185,"('nist', '1223125')",345,2972929.5,3,0.526077717151,"/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",1223125,"3-Hydroxy-2',4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"YZUGNKFMDOBYCA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)15(21)9-12/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.3170185,"('nist', '1225815')",345,2972929.5,3,0.529515052605,"/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",1225815,"2'-Hydroxy-3,4,5,6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"OEKOYDNDUSEWAD-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-15-7-5-6-13(20)18(15)14(21)9-8-12-10-16(23-2)19(25-4)17(11-12)24-3/h5-11,20H,1-4H3/b9-8+","COC1=CC=CC(=C1C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.3170185,"('nist', '1223648')",345,2972929.5,4,0.558001350572,"/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",1223648,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",5,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.4917275,"('nist', '1225946')",345,6892451,3,0.545177618562,"/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",1225946,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",6,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.4917275,"('nist', '1223125')",345,6892451,3,0.529319393174,"/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",1223125,"3-Hydroxy-2',4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"YZUGNKFMDOBYCA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)15(21)9-12/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.4917275,"('nist', '1225456')",345,6892451,5,0.565793410415,"/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",1225456,"2'-Hydroxy-2,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"IAUDUEQNUVKNBT-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+","COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.831829,"('nist', '1208280')",345,5107692.5,3,0.548715786281,"/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",1208280,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.831829,"('nist', '1208282')",345,5107692.5,3,0.537452025673,"/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",1208282,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.831829,"('nist', '1225967')",345,5107692.5,3,0.552760417616,"/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",1225967,"2'-Hydroxy-2,4,5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"UJYJMZRALNAPMM-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-6-8-16(21)14(10-13)15(20)7-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)O)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[4.831829,"('nist', '1223930')",345,5107692.5,5,0.556463062265,"/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",1223930,"4'-Hydroxy-2,3',5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LSFVPVUVPZXWOA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-14-6-8-16(23-2)12(9-14)5-7-15(20)13-10-17(24-3)19(21)18(11-13)25-4/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)O)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.831829,"('nist', '1225795')",345,5107692.5,4,0.500932164069,"/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",1225795,"2'-Hydroxy-2,4,5,6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"CPMSKLLYXILFHA-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-15-7-5-6-13(20)19(15)14(21)9-8-12-10-17(24-3)18(25-4)11-16(12)23-2/h5-11,20H,1-4H3/b9-8+","COC1=CC=CC(=C1C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.0077563,"('nist', '1225947')",345,5498225.5,3,0.54808020354,"/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",1225947,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.0077563,"('nist', '1225967')",345,5498225.5,3,0.575884493213,"/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",1225967,"2'-Hydroxy-2,4,5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"UJYJMZRALNAPMM-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-6-8-16(21)14(10-13)15(20)7-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)O)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.0077563,"('nist', '1225946')",345,5498225.5,3,0.551744207579,"/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",1225946,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",6,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.0077563,"('nist', '1223649')",345,5498225.5,4,0.569608499771,"/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",1223649,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.0077563,"('nist', '1225948')",345,5498225.5,5,0.52092745261,"/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",1225948,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.0077563,"('nist', '1225815')",345,5498225.5,4,0.546063912894,"/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",1225815,"2'-Hydroxy-3,4,5,6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"OEKOYDNDUSEWAD-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-15-7-5-6-13(20)18(15)14(21)9-8-12-10-16(23-2)19(25-4)17(11-12)24-3/h5-11,20H,1-4H3/b9-8+","COC1=CC=CC(=C1C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.1842126,"('nist', '1225968')",345,3941809,3,0.536479235416,"/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",1225968,"2'-Hydroxy-2,4,5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",6,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"UJYJMZRALNAPMM-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-6-8-16(21)14(10-13)15(20)7-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)O)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.1842126,"('nist', '1223931')",345,3941809,7,0.513126546356,"/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",1223931,"4'-Hydroxy-2,3',5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LSFVPVUVPZXWOA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-14-6-8-16(23-2)12(9-14)5-7-15(20)13-10-17(24-3)19(21)18(11-13)25-4/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)O)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.1842126,"('nist', '1223647')",345,3941809,4,0.531291031055,"/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",1223647,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.1842126,"('nist', '1225456')",345,3941809,5,0.558124319051,"/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",1225456,"2'-Hydroxy-2,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"IAUDUEQNUVKNBT-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+","COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.1842126,"('nist', '1225815')",345,3941809,4,0.529245841753,"/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",1225815,"2'-Hydroxy-3,4,5,6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"OEKOYDNDUSEWAD-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-15-7-5-6-13(20)18(15)14(21)9-8-12-10-16(23-2)19(25-4)17(11-12)24-3/h5-11,20H,1-4H3/b9-8+","COC1=CC=CC(=C1C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.3607909,"('nist', '1223931')",345,3392012.25,7,0.522389778176,"/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",1223931,"4'-Hydroxy-2,3',5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LSFVPVUVPZXWOA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-14-6-8-16(23-2)12(9-14)5-7-15(20)13-10-17(24-3)19(21)18(11-13)25-4/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.3607909,"('nist', '1223649')",345,3392012.25,4,0.565636814166,"/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",1223649,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.3607909,"('nist', '1225455')",345,3392012.25,4,0.576652708114,"/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",1225455,"2'-Hydroxy-2,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"IAUDUEQNUVKNBT-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+","COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.5422148,"('nist', '1225947')",345,9037804,3,0.539506888051,"/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",1225947,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.5422148,"('nist', '1225946')",345,9037804,3,0.543121332272,"/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",1225946,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",6,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.5422148,"('nist', '1223146')",345,9037804,3,0.533001069845,"/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",1223146,"4-Hydroxy-2',3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"BAHHZVVNFAOLAZ-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC(=C(C=C2)O)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.5422148,"('nist', '1223650')",345,9037804,5,0.507979698172,"/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",1223650,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.8134629,"('nist', '1208280')",345,3525283.25,3,0.536946897787,"/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",1208280,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.8134629,"('nist', '1223126')",345,3525283.25,3,0.541105267185,"/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",1223126,"3-Hydroxy-2',4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"YZUGNKFMDOBYCA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)15(21)9-12/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.8134629,"('nist', '1208281')",345,3525283.25,5,0.526086292848,"/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",1208281,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.8134629,"('mona', 'BML01755')",345,3525283.25,3,0.518452848286,"/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","BML01755","4-Hydroxy-2',3,4',6'-tetramethoxychalcone","[[104.9936, 145.0312, 177.0537, 180.038, 195.0641, 195.1021, 262.9872, 327.1275, 345.1321], [1.345533, 1.991389, 13.186222, 1.291712, 65.016146, 3.2831, 2.099031, 1.345533, 100.0]]",4,345.1333,"positive","[M+H]+",null,"10 ev",null,"LC-ESI-QTOF","C19H20O6",344.12598836,"BAHHZVVNFAOLAZ-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+","[H]OC1=C([H])C([H])=C(C([H])=C([H])C(=O)C=2C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C([H])C2OC([H])([H])[H])C([H])=C1OC([H])([H])[H]",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.8134629,"('nist', '1223649')",345,3525283.25,4,0.57373261981,"/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",1223649,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.8134629,"('nist', '1223648')",345,3525283.25,4,0.577588686446,"/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",1223648,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",5,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.9901584,"('nist', '1225968')",345,3497340.75,3,0.538810294072,"/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",1225968,"2'-Hydroxy-2,4,5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",6,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"UJYJMZRALNAPMM-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-6-8-16(21)14(10-13)15(20)7-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)O)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.9901584,"('nist', '1208282')",345,3497340.75,3,0.515462834569,"/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",1208282,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.9901584,"('nist', '1223647')",345,3497340.75,4,0.555883906082,"/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",1223647,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.9901584,"('nist', '1225948')",345,3497340.75,5,0.51204349119,"/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",1225948,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.9901584,"('nist', '1223650')",345,3497340.75,5,0.517953208398,"/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",1223650,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[5.1652983,"('nist', '1223931')",345,2809858.5,7,0.526753862371,"/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",1223931,"4'-Hydroxy-2,3',5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LSFVPVUVPZXWOA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-14-6-8-16(23-2)12(9-14)5-7-15(20)13-10-17(24-3)19(21)18(11-13)25-4/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.1652983,"('nist', '1222692')",345,2809858.5,3,0.549481085308,"/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",1222692,"2'-Hydroxy-3,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"CEBBHGDAHZDJTP-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
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[5.3414277,"('nist', '1225948')",345,2647596.5,4,0.521268943462,"/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",1225948,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[5.5174839,"('nist', '1223930')",345,3440774.5,5,0.560032320933,"/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",1223930,"4'-Hydroxy-2,3',5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LSFVPVUVPZXWOA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-14-6-8-16(23-2)12(9-14)5-7-15(20)13-10-17(24-3)19(21)18(11-13)25-4/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)O)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.5174839,"('nist', '1225455')",345,3440774.5,4,0.560611555349,"/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",1225455,"2'-Hydroxy-2,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"IAUDUEQNUVKNBT-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+","COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[4.9324919,"('nist', '1223930')",345,2422675,4,0.551696422399,"/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",1223930,"4'-Hydroxy-2,3',5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LSFVPVUVPZXWOA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-14-6-8-16(23-2)12(9-14)5-7-15(20)13-10-17(24-3)19(21)18(11-13)25-4/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)O)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.4916195,"('nist', '1208283')",345,3272884,3,0.509198229486,"/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",1208283,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.4916195,"('nist', '1223647')",345,3272884,4,0.530491634544,"/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",1223647,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.4916195,"('nist', '1223125')",345,3272884,3,0.520570181905,"/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",1223125,"3-Hydroxy-2',4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"YZUGNKFMDOBYCA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)15(21)9-12/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.4916195,"('nist', '1225455')",345,3272884,4,0.553317334512,"/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",1225455,"2'-Hydroxy-2,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"IAUDUEQNUVKNBT-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+","COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.8177673,"('nist', '1225968')",345,5699712,3,0.559582715164,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1225968,"2'-Hydroxy-2,4,5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",6,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"UJYJMZRALNAPMM-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-6-8-16(21)14(10-13)15(20)7-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)O)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.8177673,"('nist', '1208282')",345,5699712,3,0.53349568663,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1208282,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.8177673,"('nist', '1223647')",345,5699712,4,0.549137634238,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1223647,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.8177673,"('mona', 'BML01755')",345,5699712,3,0.522284728287,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_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","BML01755","4-Hydroxy-2',3,4',6'-tetramethoxychalcone","[[104.9936, 145.0312, 177.0537, 180.038, 195.0641, 195.1021, 262.9872, 327.1275, 345.1321], [1.345533, 1.991389, 13.186222, 1.291712, 65.016146, 3.2831, 2.099031, 1.345533, 100.0]]",4,345.1333,"positive","[M+H]+",null,"10 ev",null,"LC-ESI-QTOF","C19H20O6",344.12598836,"BAHHZVVNFAOLAZ-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+","[H]OC1=C([H])C([H])=C(C([H])=C([H])C(=O)C=2C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C([H])C2OC([H])([H])[H])C([H])=C1OC([H])([H])[H]",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.8177673,"('nist', '1223930')",345,5699712,5,0.558946823739,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1223930,"4'-Hydroxy-2,3',5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LSFVPVUVPZXWOA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-14-6-8-16(23-2)12(9-14)5-7-15(20)13-10-17(24-3)19(21)18(11-13)25-4/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.9958321,"('nist', '1208280')",345,6881858,3,0.533112794286,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1208280,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.9958321,"('nist', '1223145')",345,6881858,4,0.524974438743,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1223145,"4-Hydroxy-2',3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"BAHHZVVNFAOLAZ-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC(=C(C=C2)O)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.9958321,"('nist', '1225967')",345,6881858,3,0.560339086028,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1225967,"2'-Hydroxy-2,4,5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"UJYJMZRALNAPMM-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-6-8-16(21)14(10-13)15(20)7-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)O)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.9958321,"('nist', '1222692')",345,6881858,3,0.551390748159,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1222692,"2'-Hydroxy-3,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"CEBBHGDAHZDJTP-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[4.9958321,"('nist', '1225815')",345,6881858,4,0.52822672599,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1225815,"2'-Hydroxy-3,4,5,6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"OEKOYDNDUSEWAD-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-15-7-5-6-13(20)18(15)14(21)9-8-12-10-16(23-2)19(25-4)17(11-12)24-3/h5-11,20H,1-4H3/b9-8+","COC1=CC=CC(=C1C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
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[5.3478455,"('nist', '1208283')",345,3849426,3,0.522501516012,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1208283,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
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[5.3478455,"('nist', '1222692')",345,3849426,3,0.549358717142,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1222692,"2'-Hydroxy-3,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"CEBBHGDAHZDJTP-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[5.3478455,"('nist', '1223648')",345,3849426,4,0.554212404275,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1223648,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",5,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.5225593,"('nist', '1223146')",345,7552521.5,3,0.539978130255,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1223146,"4-Hydroxy-2',3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"BAHHZVVNFAOLAZ-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC(=C(C=C2)O)OC)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.5225593,"('nist', '1225948')",345,7552521.5,4,0.530230799881,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1225948,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.5225593,"('nist', '1225455')",345,7552521.5,4,0.554510808618,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1225455,"2'-Hydroxy-2,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"IAUDUEQNUVKNBT-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+","COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.7037282,"('nist', '1225455')",345,3045579.5,4,0.507898179789,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1225455,"2'-Hydroxy-2,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"IAUDUEQNUVKNBT-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+","COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.82684,"('nist', '1223145')",345,5837821.5,4,0.525485860346,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1223145,"4-Hydroxy-2',3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"BAHHZVVNFAOLAZ-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC(=C(C=C2)O)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[4.82684,"('nist', '1223930')",345,5837821.5,5,0.54994424651,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1223930,"4'-Hydroxy-2,3',5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LSFVPVUVPZXWOA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-14-6-8-16(23-2)12(9-14)5-7-15(20)13-10-17(24-3)19(21)18(11-13)25-4/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)O)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.0060428,"('nist', '1225947')",345,6798502.5,3,0.538604609551,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1225947,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.0060428,"('nist', '1223931')",345,6798502.5,7,0.523490878535,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1223931,"4'-Hydroxy-2,3',5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LSFVPVUVPZXWOA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-14-6-8-16(23-2)12(9-14)5-7-15(20)13-10-17(24-3)19(21)18(11-13)25-4/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)O)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.0060428,"('nist', '1223125')",345,6798502.5,3,0.525399408947,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1223125,"3-Hydroxy-2',4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"YZUGNKFMDOBYCA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)15(21)9-12/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.0060428,"('nist', '1225455')",345,6798502.5,4,0.557842623316,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1225455,"2'-Hydroxy-2,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"IAUDUEQNUVKNBT-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+","COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.0060428,"('nist', '1223648')",345,6798502.5,4,0.559063151793,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1223648,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",5,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.1815466,"('nist', '1223146')",345,4690427,3,0.531220444717,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1223146,"4-Hydroxy-2',3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"BAHHZVVNFAOLAZ-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC(=C(C=C2)O)OC)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.1815466,"('nist', '1225948')",345,4690427,4,0.506178779989,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1225948,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.1815466,"('nist', '1223930')",345,4690427,5,0.537387160136,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1223930,"4'-Hydroxy-2,3',5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LSFVPVUVPZXWOA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-14-6-8-16(23-2)12(9-14)5-7-15(20)13-10-17(24-3)19(21)18(11-13)25-4/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.3646819,"('nist', '1208283')",345,3551703.5,3,0.536513394037,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1208283,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.3646819,"('nist', '1222692')",345,3551703.5,3,0.563472867632,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1222692,"2'-Hydroxy-3,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"CEBBHGDAHZDJTP-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.3646819,"('nist', '1225948')",345,3551703.5,4,0.528093697892,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1225948,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.3646819,"('nist', '1223648')",345,3551703.5,4,0.568037186062,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1223648,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",5,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.5407072,"('nist', '1225946')",345,9278524,3,0.532245425933,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1225946,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",6,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.5407072,"('nist', '1223647')",345,9278524,4,0.541345395038,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1223647,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.5407072,"('nist', '1225456')",345,9278524,5,0.553202991001,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1225456,"2'-Hydroxy-2,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"IAUDUEQNUVKNBT-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+","COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[4.7608308,"('nist', '1208283')",345,1433447.75,3,0.512446808118,"/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",1208283,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.7608308,"('nist', '1223125')",345,1433447.75,3,0.538035615151,"/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",1223125,"3-Hydroxy-2',4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"YZUGNKFMDOBYCA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)15(21)9-12/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
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[4.9350314,"('nist', '1222691')",345,9857256,4,0.525477958321,"/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",1222691,"2'-Hydroxy-3,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"CEBBHGDAHZDJTP-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
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[4.9350314,"('nist', '1223930')",345,9857256,5,0.547725544419,"/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",1223930,"4'-Hydroxy-2,3',5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LSFVPVUVPZXWOA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-14-6-8-16(23-2)12(9-14)5-7-15(20)13-10-17(24-3)19(21)18(11-13)25-4/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.1099757,"('nist', '1208281')",345,3806483.25,4,0.52480322919,"/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",1208281,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.1099757,"('nist', '1222692')",345,3806483.25,3,0.563360955945,"/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",1222692,"2'-Hydroxy-3,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"CEBBHGDAHZDJTP-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.1099757,"('nist', '1225948')",345,3806483.25,4,0.530438715699,"/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",1225948,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.1099757,"('nist', '1225795')",345,3806483.25,3,0.511133558906,"/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",1225795,"2'-Hydroxy-2,4,5,6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"CPMSKLLYXILFHA-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-15-7-5-6-13(20)19(15)14(21)9-8-12-10-17(24-3)18(25-4)11-16(12)23-2/h5-11,20H,1-4H3/b9-8+","COC1=CC=CC(=C1C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.1099757,"('nist', '1223648')",345,3806483.25,4,0.571987233679,"/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",1223648,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",5,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
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[5.287219,"('nist', '1223649')",345,3252275.25,3,0.567760688876,"/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",1223649,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.287219,"('nist', '1223930')",345,3252275.25,4,0.545547907477,"/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",1223930,"4'-Hydroxy-2,3',5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LSFVPVUVPZXWOA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-14-6-8-16(23-2)12(9-14)5-7-15(20)13-10-17(24-3)19(21)18(11-13)25-4/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)O)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.4674839,"('nist', '1225947')",345,4793563,3,0.538289603048,"/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",1225947,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[5.4674839,"('nist', '1208279')",345,4793563,3,0.536193059877,"/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",1208279,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[5.6791219,"('nist', '1223146')",345,2385784.25,3,0.501343709899,"/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",1223146,"4-Hydroxy-2',3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"BAHHZVVNFAOLAZ-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC(=C(C=C2)O)OC)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.6791219,"('nist', '1225455')",345,2385784.25,4,0.534019788013,"/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",1225455,"2'-Hydroxy-2,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"IAUDUEQNUVKNBT-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+","COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[4.8395858,"('nist', '1223145')",345,2077912,4,0.553271870992,"/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",1223145,"4-Hydroxy-2',3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"BAHHZVVNFAOLAZ-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC(=C(C=C2)O)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.8395858,"('nist', '1208282')",345,2077912,3,0.531324923102,"/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",1208282,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.8395858,"('nist', '1223647')",345,2077912,4,0.555896224936,"/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",1223647,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.8395858,"('nist', '1225948')",345,2077912,4,0.535543465093,"/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",1225948,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.8395858,"('nist', '1223650')",345,2077912,5,0.512925902601,"/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",1223650,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.0923085,"('nist', '1208281')",345,1095189.875,3,0.525086178389,"/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",1208281,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[5.4695857,"('nist', '1223931')",345,3661662,7,0.52411856019,"/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",1223931,"4'-Hydroxy-2,3',5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LSFVPVUVPZXWOA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-14-6-8-16(23-2)12(9-14)5-7-15(20)13-10-17(24-3)19(21)18(11-13)25-4/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)O)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.4695857,"('nist', '1225946')",345,3661662,3,0.539014952627,"/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",1225946,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",6,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[5.5219837,"('nist', '1208281')",345,13027487,4,0.531837011643,"/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",1208281,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.5219837,"('nist', '1223125')",345,13027487,3,0.534795376284,"/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",1223125,"3-Hydroxy-2',4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"YZUGNKFMDOBYCA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)15(21)9-12/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
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[4.821187,"('nist', '1208280')",345,4924351,3,0.518083451682,"/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",1208280,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
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[4.821187,"('nist', '1223146')",345,4924351,4,0.537919728439,"/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",1223146,"4-Hydroxy-2',3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"BAHHZVVNFAOLAZ-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC(=C(C=C2)O)OC)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.821187,"('nist', '1222692')",345,4924351,3,0.539284424033,"/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",1222692,"2'-Hydroxy-3,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"CEBBHGDAHZDJTP-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[4.821187,"('nist', '1225456')",345,4924351,5,0.552813351099,"/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",1225456,"2'-Hydroxy-2,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"IAUDUEQNUVKNBT-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+","COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
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[5.004089,"('nist', '1208279')",345,4607325,3,0.540776735334,"/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",1208279,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
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[5.178552,"('nist', '1223931')",345,3682292.75,7,0.52492851143,"/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",1223931,"4'-Hydroxy-2,3',5,5'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LSFVPVUVPZXWOA-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-14-6-8-16(23-2)12(9-14)5-7-15(20)13-10-17(24-3)19(21)18(11-13)25-4/h5-11,21H,1-4H3/b7-5+","COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.178552,"('nist', '1223647')",345,3682292.75,4,0.544853555037,"/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",1223647,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",3,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.178552,"('nist', '1225456')",345,3682292.75,5,0.551082881616,"/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",1225456,"2'-Hydroxy-2,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"IAUDUEQNUVKNBT-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+","COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.3538978,"('nist', '1225947')",345,3266924,3,0.546348041262,"/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",1225947,"2'-Hydroxy-2,4,4',5-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"AXUGKAPKSQUOCO-VMPITWQZSA-N","InChI=1S/C19H20O6/c1-22-13-6-7-14(16(21)10-13)15(20)8-5-12-9-18(24-3)19(25-4)11-17(12)23-2/h5-11,21H,1-4H3/b8-5+","COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.3538978,"('nist', '1223145')",345,3266924,3,0.547729843709,"/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",1223145,"4-Hydroxy-2',3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"BAHHZVVNFAOLAZ-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC(=C(C=C2)O)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.3538978,"('nist', '1223146')",345,3266924,3,0.541837877869,"/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",1223146,"4-Hydroxy-2',3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"BAHHZVVNFAOLAZ-SOFGYWHQSA-N","InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC(=C(C=C2)O)OC)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.3538978,"('nist', '1223650')",345,3266924,4,0.541049303543,"/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",1223650,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.3538978,"('nist', '1225815')",345,3266924,3,0.537563623464,"/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",1225815,"2'-Hydroxy-3,4,5,6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"OEKOYDNDUSEWAD-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-15-7-5-6-13(20)18(15)14(21)9-8-12-10-16(23-2)19(25-4)17(11-12)24-3/h5-11,20H,1-4H3/b9-8+","COC1=CC=CC(=C1C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.5287688,"('nist', '1208281')",345,6851806,4,0.519959752196,"/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",1208281,"7,3',4',5'-Tetramethoxyflavanone",null,4,345.1333,"positive","[M+H]+","HCD",7,"Thermo Finnigan Elite Orbitrap",null,"C19H20O6",344.125988,"CFUKYQSRIQIJIT-UHFFFAOYSA-N","InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3","COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[5.5287688,"('nist', '1222692')",345,6851806,3,0.546356357059,"/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",1222692,"2'-Hydroxy-3,4,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"CEBBHGDAHZDJTP-FNORWQNLSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-11,21H,1-4H3/b7-5+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O)OC",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[5.5287688,"('nist', '1223649')",345,6851806,4,0.580382982426,"/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",1223649,"2'-Hydroxy-2,3,4',6'-tetramethoxychalcone",null,4,345.1333,"positive","[M+H]+","HCD",9,"Thermo Finnigan Velos Orbitrap",null,"C19H20O6",344.125988,"LYUYMCWIWGASRX-CMDGGOBGSA-N","InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2OC)OC)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[6.4572546,"('nist', '1132997')",345,1170691,4,0.770587865209,"/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","nist",1132997,"(+/-)-16(17)-Epoxy-4Z,7Z,10Z,13Z,19Z-docosapentaenoic acid",null,4,345.2424,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"BCTXZWCPBLWCRV-ZYADFMMDSA-N","InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12-","CCC=CCC1C(O1)CC=CCC=CCC=CCC=CCCC(=O)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[6.4572546,"('nist', '1186865')",345,1170691,6,0.742694655367,"/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","nist",1186865,"Medroxyprogesterone",null,4,345.2424,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"FRQMUZJSZHZSGN-UHFFFAOYSA-N","InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3","CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[6.4572546,"('nist', '1067377')",345,1170691,3,0.810310838708,"/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","nist",1067377,"Medroxyprogesterone",null,2,345.2424,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C22H32O3",344.235146,"FRQMUZJSZHZSGN-UHFFFAOYSA-N","InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3","CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[6.4572546,"('nist', '1145183')",345,1170691,5,0.636806681541,"/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","nist",1145183,"Androst-4-en-3-one, 17- (1-oxopropoxy)-, (17.beta.)-",null,4,345.2424,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"PDMMFKSKQVNJMI-UHFFFAOYSA-N","InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3","CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[6.4572546,"('nist', '1067381')",345,1170691,5,0.728039281509,"/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","nist",1067381,"Medroxyprogesterone",null,2,345.2424,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C22H32O3",344.235146,"FRQMUZJSZHZSGN-UHFFFAOYSA-N","InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3","CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[6.4471512,"('nist', '1133053')",345,1200332.375,3,0.769520376474,"/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","nist",1133053,"19(20)-EpDPE",null,4,345.2424,"positive","[M+H]+","HCD",9,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"OSXOPUBJJDUAOJ-MWEXLPNRSA-N","InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14-/t20-,21+/m1/s1","CCC1C(O1)CC=CCC=CCC=CCC=CCC=CCCC(=O)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[6.4471512,"('nist', '1132998')",345,1200332.375,5,0.65936549433,"/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","nist",1132998,"(+/-)-16(17)-Epoxy-4Z,7Z,10Z,13Z,19Z-docosapentaenoic acid",null,4,345.2424,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"BCTXZWCPBLWCRV-ZYADFMMDSA-N","InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12-","CCC=CCC1C(O1)CC=CCC=CCC=CCC=CCCC(=O)O",5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,345,4.05]
[6.4471512,"('nist', '1134355')",345,1200332.375,3,0.635914212804,"/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","nist",1134355,"17-Keto-(7Z,10Z,13Z,15E,19Z)-docosapentaenoic acid",null,4,345.2424,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C22H32O3",344.235146,"PWVSFTLICCBISU-SEQVKQOISA-N","InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11,13,15-16,19H,2,4,9-10,12,14,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11+,15-3-,19-16-","CCC=CCC(=O)C=CC=CCC=CCC=CCCCCCC(=O)O",4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,345,2.25]
[4.8618482,"('nist', '1212941')",261,11978033,47,0.509678083027,"/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",1212941,"Pinolenic acid",null,4,261.2213,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H30O2",278.22458,"HXQHFNIKBKZGRP-URPRIDOGSA-N","InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-","CCCCCC=CCC=CCCC=CCCCC(=O)O",10853,"AN2","WaterND",14294.1167,4820.08187106,2.96553400593,0.0251022903297,"261.2214@4.75",0.09950395881,261,4.75]
[5.1405312,"('nist', '1212941')",261,3223251.5,50,0.530218775653,"/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",1212941,"Pinolenic acid",null,4,261.2213,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H30O2",278.22458,"HXQHFNIKBKZGRP-URPRIDOGSA-N","InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-","CCCCCC=CCC=CCCC=CCCCC(=O)O",10853,"AN2","WaterND",14294.1167,4820.08187106,2.96553400593,0.0251022903297,"261.2214@4.75",0.09950395881,261,4.75]
[5.7097898,"('nist', '1212938')",261,3285210.5,37,0.708446225399,"/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",1212938,"Pinolenic acid",null,4,261.2213,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C18H30O2",278.22458,"HXQHFNIKBKZGRP-URPRIDOGSA-N","InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-","CCCCCC=CCC=CCCC=CCCCC(=O)O",10853,"AN2","WaterND",14294.1167,4820.08187106,2.96553400593,0.0251022903297,"261.2214@4.75",0.09950395881,261,4.75]
[6.0794904,"('nist', '1212941')",261,1718303.625,37,0.524592368805,"/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",1212941,"Pinolenic acid",null,4,261.2213,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H30O2",278.22458,"HXQHFNIKBKZGRP-URPRIDOGSA-N","InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-","CCCCCC=CCC=CCCC=CCCCC(=O)O",10853,"AN2","WaterND",14294.1167,4820.08187106,2.96553400593,0.0251022903297,"261.2214@4.75",0.09950395881,261,4.75]
[4.8669604,"('nist', '1212939')",261,5614369,49,0.618088523811,"/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",1212939,"Pinolenic acid",null,4,261.2213,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H30O2",278.22458,"HXQHFNIKBKZGRP-URPRIDOGSA-N","InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-","CCCCCC=CCC=CCCC=CCCCC(=O)O",10853,"AN2","WaterND",14294.1167,4820.08187106,2.96553400593,0.0251022903297,"261.2214@4.75",0.09950395881,261,4.75]
[4.8561753,"('nist', '1212939')",261,44017756,52,0.610547595119,"/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",1212939,"Pinolenic acid",null,4,261.2213,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H30O2",278.22458,"HXQHFNIKBKZGRP-URPRIDOGSA-N","InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-","CCCCCC=CCC=CCCC=CCCCC(=O)O",10853,"AN2","WaterND",14294.1167,4820.08187106,2.96553400593,0.0251022903297,"261.2214@4.75",0.09950395881,261,4.75]
[4.8547741,"('nist', '1212937')",261,24141842,15,0.627783208216,"/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",1212937,"Pinolenic acid",null,4,261.2213,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H30O2",278.22458,"HXQHFNIKBKZGRP-URPRIDOGSA-N","InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-","CCCCCC=CCC=CCCC=CCCCC(=O)O",10853,"AN2","WaterND",14294.1167,4820.08187106,2.96553400593,0.0251022903297,"261.2214@4.75",0.09950395881,261,4.75]
[5.466362,"('nist', '1111666')",365,1981529.625,3,0.587111668559,"/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",1111666,"11.beta.,17.alpha.,20.beta.,21-Tetrahydroxypregn-4-en-3-one",null,3,365.2323,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C21H32O5",364.224974,"AWWCEQOCFFQUKS-RNEBMOADSA-N","InChI=1S/C21H32O5/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/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14?,15?,16-,17-,18?,19-,20-,21-/m0/s1","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O",4252,"AN2","WaterND",6157664.33587,1975178.8033,3.11752248738,0.0206499600727,"365.2309@5.46",0.0876219691702,365,5.46]
[5.4362149,"('nist', '1111751')",365,5371786,3,0.55151998479,"/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",1111751,"4-Pregnen-11,17,20,21-tetrol-3-one",null,3,365.2323,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C21H32O5",364.224974,"AWWCEQOCFFQUKS-ZYKJJWMMSA-N","InChI=1S/C21H32O5/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/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14?,15?,16?,17?,18?,19-,20-,21+/m0/s1","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O",4252,"AN2","WaterND",6157664.33587,1975178.8033,3.11752248738,0.0206499600727,"365.2309@5.46",0.0876219691702,365,5.46]
[5.7155891,"('nist', '1138245')",297,2290131,53,0.641592755366,"/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",1138245,"9(10)-EpOME",null,4,297.2424,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"FBUKMFOXMZRGRB-XKJZPFPASA-N","InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m1/s1","CCCCCC=CCC1C(O1)CCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.7155891,"('nist', '1138324')",297,2290131,47,0.579373827152,"/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",1138324,"12(13)-Epoxy-9Z-octadecenoic acid",null,4,297.2424,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"CCPPLLJZDQAOHD-FLIBITNWSA-N","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","CCCCCC1C(O1)CC=CCCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7683592,"('nist', '1138315')",297,1084159,39,0.505345683236,"/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",1138315,"12(13)-Epoxy-9Z-octadecenoic acid",null,4,297.2424,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"CCPPLLJZDQAOHD-FLIBITNWSA-N","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","CCCCCC1C(O1)CC=CCCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7683592,"('nist', '1139615')",297,1084159,35,0.521888960581,"/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",1139615,"12,13-DiHOME",null,4,297.2424,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"CQSLTKIXAJTQGA-GJGKEFFFSA-N","InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/t16-,17+/m1/s1","CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.7056239,"('nist', '1138256')",297,4006087.75,45,0.585732966324,"/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",1138256,"9(10)-EpOME",null,4,297.2424,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"FBUKMFOXMZRGRB-XKJZPFPASA-N","InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m1/s1","CCCCCC=CCC1C(O1)CCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7416562,"('nist', '1138315')",297,2163536.75,48,0.585383670777,"/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",1138315,"12(13)-Epoxy-9Z-octadecenoic acid",null,4,297.2424,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"CCPPLLJZDQAOHD-FLIBITNWSA-N","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","CCCCCC1C(O1)CC=CCCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7416562,"('nist', '1142660')",297,2163536.75,50,0.548840714461,"/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",1142660,"9,10-Dihydroxy-12Z-octadecenoic acid",null,4,297.2424,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"XEBKSQSGNGRGDW-CJWPDFJNSA-N","InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/t16-,17-/m0/s1","CCCCCC=CCC(C(CCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7416562,"('nist', '1139615')",297,2163536.75,37,0.575049097264,"/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",1139615,"12,13-DiHOME",null,4,297.2424,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"CQSLTKIXAJTQGA-GJGKEFFFSA-N","InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/t16-,17+/m1/s1","CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7710897,"('nist', '1139604')",297,1109832.5,27,0.619552417601,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1139604,"12,13-DiHOME",null,4,297.2424,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"CQSLTKIXAJTQGA-GJGKEFFFSA-N","InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/t16-,17+/m1/s1","CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7710897,"('nist', '1139605')",297,1109832.5,30,0.597381338456,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1139605,"12,13-DiHOME",null,4,297.2424,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"CQSLTKIXAJTQGA-GJGKEFFFSA-N","InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/t16-,17+/m1/s1","CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.6990991,"('nist', '1138246')",297,4838855,58,0.627613673986,"/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",1138246,"9(10)-EpOME",null,4,297.2424,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"FBUKMFOXMZRGRB-XKJZPFPASA-N","InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m1/s1","CCCCCC=CCC1C(O1)CCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.6990991,"('nist', '1142670')",297,4838855,44,0.614552309468,"/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",1142670,"9,10-Dihydroxy-12Z-octadecenoic acid",null,4,297.2424,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"XEBKSQSGNGRGDW-CJWPDFJNSA-N","InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/t16-,17-/m0/s1","CCCCCC=CCC(C(CCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7625432,"('nist', '1138247')",297,1926277.75,53,0.626302464012,"/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",1138247,"9(10)-EpOME",null,4,297.2424,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"FBUKMFOXMZRGRB-XKJZPFPASA-N","InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m1/s1","CCCCCC=CCC1C(O1)CCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7625432,"('nist', '1138324')",297,1926277.75,41,0.538653423325,"/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",1138324,"12(13)-Epoxy-9Z-octadecenoic acid",null,4,297.2424,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"CCPPLLJZDQAOHD-FLIBITNWSA-N","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","CCCCCC1C(O1)CC=CCCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7750278,"('nist', '1138247')",297,2352453.75,66,0.637117421345,"/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",1138247,"9(10)-EpOME",null,4,297.2424,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"FBUKMFOXMZRGRB-XKJZPFPASA-N","InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m1/s1","CCCCCC=CCC1C(O1)CCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7780072,"('nist', '1142660')",297,1090540.875,44,0.582456367572,"/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",1142660,"9,10-Dihydroxy-12Z-octadecenoic acid",null,4,297.2424,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"XEBKSQSGNGRGDW-CJWPDFJNSA-N","InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/t16-,17-/m0/s1","CCCCCC=CCC(C(CCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.7249068,"('nist', '1138245')",297,1696224.5,45,0.612511590593,"/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",1138245,"9(10)-EpOME",null,4,297.2424,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"FBUKMFOXMZRGRB-XKJZPFPASA-N","InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m1/s1","CCCCCC=CCC1C(O1)CCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.7249068,"('nist', '1139605')",297,1696224.5,46,0.565460277273,"/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",1139605,"12,13-DiHOME",null,4,297.2424,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"CQSLTKIXAJTQGA-GJGKEFFFSA-N","InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/t16-,17+/m1/s1","CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.7092696,"('nist', '1142661')",297,7451213,73,0.565571786205,"/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",1142661,"9,10-Dihydroxy-12Z-octadecenoic acid",null,4,297.2424,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"XEBKSQSGNGRGDW-CJWPDFJNSA-N","InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/t16-,17-/m0/s1","CCCCCC=CCC(C(CCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.7092696,"('nist', '1139615')",297,7451213,61,0.651400163294,"/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",1139615,"12,13-DiHOME",null,4,297.2424,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"CQSLTKIXAJTQGA-GJGKEFFFSA-N","InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/t16-,17+/m1/s1","CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7463994,"('nist', '1138244')",297,1732980.625,25,0.524042568995,"/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",1138244,"9(10)-EpOME",null,4,297.2424,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"FBUKMFOXMZRGRB-XKJZPFPASA-N","InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m1/s1","CCCCCC=CCC1C(O1)CCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7463994,"('nist', '1139615')",297,1732980.625,53,0.579789133805,"/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",1139615,"12,13-DiHOME",null,4,297.2424,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"CQSLTKIXAJTQGA-GJGKEFFFSA-N","InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/t16-,17+/m1/s1","CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.7219295,"('nist', '1142660')",297,2984774,60,0.691599906909,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1142660,"9,10-Dihydroxy-12Z-octadecenoic acid",null,4,297.2424,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"XEBKSQSGNGRGDW-CJWPDFJNSA-N","InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/t16-,17-/m0/s1","CCCCCC=CCC(C(CCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7731099,"('nist', '1138313')",297,1481662.125,49,0.590810039008,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1138313,"12(13)-Epoxy-9Z-octadecenoic acid",null,4,297.2424,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"CCPPLLJZDQAOHD-FLIBITNWSA-N","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","CCCCCC1C(O1)CC=CCCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7731099,"('nist', '1139615')",297,1481662.125,47,0.565317227289,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1139615,"12,13-DiHOME",null,4,297.2424,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"CQSLTKIXAJTQGA-GJGKEFFFSA-N","InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/t16-,17+/m1/s1","CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7731099,"('nist', '1138314')",297,1481662.125,58,0.619187864481,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1138314,"12(13)-Epoxy-9Z-octadecenoic acid",null,4,297.2424,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"CCPPLLJZDQAOHD-FLIBITNWSA-N","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","CCCCCC1C(O1)CC=CCCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7852822,"('nist', '1138314')",297,709110.375,30,0.566671941937,"/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",1138314,"12(13)-Epoxy-9Z-octadecenoic acid",null,4,297.2424,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"CCPPLLJZDQAOHD-FLIBITNWSA-N","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","CCCCCC1C(O1)CC=CCCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.6996544,"('nist', '1138256')",297,10744320,65,0.657695887856,"/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",1138256,"9(10)-EpOME",null,4,297.2424,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"FBUKMFOXMZRGRB-XKJZPFPASA-N","InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m1/s1","CCCCCC=CCC1C(O1)CCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.6996544,"('nist', '1138324')",297,10744320,64,0.638954059104,"/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",1138324,"12(13)-Epoxy-9Z-octadecenoic acid",null,4,297.2424,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"CCPPLLJZDQAOHD-FLIBITNWSA-N","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","CCCCCC1C(O1)CC=CCCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7469892,"('nist', '1138314')",297,2966810,71,0.557162643256,"/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",1138314,"12(13)-Epoxy-9Z-octadecenoic acid",null,4,297.2424,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"CCPPLLJZDQAOHD-FLIBITNWSA-N","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","CCCCCC1C(O1)CC=CCCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.7035833,"('nist', '1139615')",297,3751204.5,60,0.631451224735,"/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",1139615,"12,13-DiHOME",null,4,297.2424,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"CQSLTKIXAJTQGA-GJGKEFFFSA-N","InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/t16-,17+/m1/s1","CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.7035833,"('nist', '1138314')",297,3751204.5,69,0.589250792386,"/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",1138314,"12(13)-Epoxy-9Z-octadecenoic acid",null,4,297.2424,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"CCPPLLJZDQAOHD-FLIBITNWSA-N","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","CCCCCC1C(O1)CC=CCCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7594378,"('nist', '1138256')",297,1622008.875,52,0.583434157549,"/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",1138256,"9(10)-EpOME",null,4,297.2424,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"FBUKMFOXMZRGRB-XKJZPFPASA-N","InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m1/s1","CCCCCC=CCC1C(O1)CCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7594378,"('nist', '1138324')",297,1622008.875,53,0.562450292017,"/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",1138324,"12(13)-Epoxy-9Z-octadecenoic acid",null,4,297.2424,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"CCPPLLJZDQAOHD-FLIBITNWSA-N","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","CCCCCC1C(O1)CC=CCCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.7076206,"('nist', '1139615')",297,5173380,40,0.599494715567,"/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",1139615,"12,13-DiHOME",null,4,297.2424,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"CQSLTKIXAJTQGA-GJGKEFFFSA-N","InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/t16-,17+/m1/s1","CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7693017,"('nist', '1138315')",297,1366740.75,41,0.529129708854,"/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",1138315,"12(13)-Epoxy-9Z-octadecenoic acid",null,4,297.2424,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"CCPPLLJZDQAOHD-FLIBITNWSA-N","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","CCCCCC1C(O1)CC=CCCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7693017,"('nist', '1139604')",297,1366740.75,36,0.537337634725,"/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",1139604,"12,13-DiHOME",null,4,297.2424,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"CQSLTKIXAJTQGA-GJGKEFFFSA-N","InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/t16-,17+/m1/s1","CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[7.1478516,"('nist', '1138313')",297,8984225,3,0.519843246064,"/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",1138313,"12(13)-Epoxy-9Z-octadecenoic acid",null,4,297.2424,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"CCPPLLJZDQAOHD-FLIBITNWSA-N","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","CCCCCC1C(O1)CC=CCCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.8306338,"('nist', '1138245')",297,3163126.25,11,0.592930954747,"/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","nist",1138245,"9(10)-EpOME",null,4,297.2424,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"FBUKMFOXMZRGRB-XKJZPFPASA-N","InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m1/s1","CCCCCC=CCC1C(O1)CCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.8306338,"('nist', '1142658')",297,3163126.25,8,0.721095478805,"/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","nist",1142658,"9,10-Dihydroxy-12Z-octadecenoic acid",null,4,297.2424,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"XEBKSQSGNGRGDW-CJWPDFJNSA-N","InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/t16-,17-/m0/s1","CCCCCC=CCC(C(CCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.5990718,"('nist', '1138246')",297,8649236,90,0.707728187389,"/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",1138246,"9(10)-EpOME",null,4,297.2424,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"FBUKMFOXMZRGRB-XKJZPFPASA-N","InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m1/s1","CCCCCC=CCC1C(O1)CCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.7783585,"('nist', '1142659')",297,9075196,74,0.633642448101,"/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",1142659,"9,10-Dihydroxy-12Z-octadecenoic acid",null,4,297.2424,"positive","[M+H-H2O]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"XEBKSQSGNGRGDW-CJWPDFJNSA-N","InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/t16-,17-/m0/s1","CCCCCC=CCC(C(CCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.7783585,"('nist', '1142660')",297,9075196,85,0.699854221764,"/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",1142660,"9,10-Dihydroxy-12Z-octadecenoic acid",null,4,297.2424,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"XEBKSQSGNGRGDW-CJWPDFJNSA-N","InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/t16-,17-/m0/s1","CCCCCC=CCC(C(CCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.7783585,"('nist', '1138314')",297,9075196,75,0.619643650056,"/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",1138314,"12(13)-Epoxy-9Z-octadecenoic acid",null,4,297.2424,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"CCPPLLJZDQAOHD-FLIBITNWSA-N","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","CCCCCC1C(O1)CC=CCCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7756581,"('nist', '1139615')",297,10408447,68,0.625659605106,"/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",1139615,"12,13-DiHOME",null,4,297.2424,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"CQSLTKIXAJTQGA-GJGKEFFFSA-N","InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/t16-,17+/m1/s1","CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7756581,"('nist', '1138312')",297,10408447,22,0.531279614386,"/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",1138312,"12(13)-Epoxy-9Z-octadecenoic acid",null,4,297.2424,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"CCPPLLJZDQAOHD-FLIBITNWSA-N","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","CCCCCC1C(O1)CC=CCCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[7.1532105,"('nist', '1138311')",297,3739299.25,3,0.90124185827,"/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",1138311,"12(13)-Epoxy-9Z-octadecenoic acid",null,4,297.2424,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"CCPPLLJZDQAOHD-FLIBITNWSA-N","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","CCCCCC1C(O1)CC=CCCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.6051689,"('nist', '1142660')",297,11049268,67,0.65067445453,"/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",1142660,"9,10-Dihydroxy-12Z-octadecenoic acid",null,4,297.2424,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"XEBKSQSGNGRGDW-CJWPDFJNSA-N","InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/t16-,17-/m0/s1","CCCCCC=CCC(C(CCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.6051689,"('nist', '1138247')",297,11049268,69,0.620467474909,"/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",1138247,"9(10)-EpOME",null,4,297.2424,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"FBUKMFOXMZRGRB-XKJZPFPASA-N","InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m1/s1","CCCCCC=CCC1C(O1)CCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.7768067,"('nist', '1139606')",297,9919852,56,0.500577056143,"/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",1139606,"12,13-DiHOME",null,4,297.2424,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"CQSLTKIXAJTQGA-GJGKEFFFSA-N","InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/t16-,17+/m1/s1","CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.7768067,"('nist', '1138256')",297,9919852,49,0.620754882723,"/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",1138256,"9(10)-EpOME",null,4,297.2424,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"FBUKMFOXMZRGRB-XKJZPFPASA-N","InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m1/s1","CCCCCC=CCC1C(O1)CCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.5985449,"('nist', '1138245')",297,3937557.5,57,0.548203962253,"/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",1138245,"9(10)-EpOME",null,4,297.2424,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"FBUKMFOXMZRGRB-XKJZPFPASA-N","InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m1/s1","CCCCCC=CCC1C(O1)CCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.5985449,"('nist', '1139605')",297,3937557.5,60,0.562944449489,"/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",1139605,"12,13-DiHOME",null,4,297.2424,"positive","[M+H-H2O]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"CQSLTKIXAJTQGA-GJGKEFFFSA-N","InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/t16-,17+/m1/s1","CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7732902,"('nist', '1142661')",297,10354999,62,0.616545842651,"/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",1142661,"9,10-Dihydroxy-12Z-octadecenoic acid",null,4,297.2424,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C18H34O4",314.24571,"XEBKSQSGNGRGDW-CJWPDFJNSA-N","InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/t16-,17-/m0/s1","CCCCCC=CCC(C(CCCCCCCC(=O)O)O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[6.7732902,"('nist', '1138314')",297,10354999,60,0.599193339077,"/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",1138314,"12(13)-Epoxy-9Z-octadecenoic acid",null,4,297.2424,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C18H32O3",296.235146,"CCPPLLJZDQAOHD-FLIBITNWSA-N","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-","CCCCCC1C(O1)CC=CCCCCCCCC(=O)O",10385,"AN2","WaterND",-11956.6376975,3799.63093606,-3.14678922735,0.0198956310791,"297.2424@7.96",0.0857654063386,297,7.96]
[5.9974031,"('nist', '1212885')",263,3199757.5,44,0.704924626449,"/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",1212885,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2186982,"('nist', '1212886')",263,2938976,39,0.52117586009,"/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",1212886,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[7.2186982,"('nist', '1212840')",263,2938976,43,0.791246358685,"/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",1212840,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2186982,"('nist', '1212900')",263,2938976,40,0.556008226655,"/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",1212900,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2186982,"('nist', '1212842')",263,2938976,39,0.523151298806,"/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",1212842,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[5.8964286,"('nist', '1212888')",263,4055978.25,31,0.537420562252,"/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",1212888,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",39,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[5.8964286,"('nist', '1212900')",263,4055978.25,44,0.521332477538,"/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",1212900,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[5.8964286,"('nist', '1212839')",263,4055978.25,46,0.604744927654,"/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",1212839,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.4870789,"('nist', '1212883')",263,3060501,39,0.610223825846,"/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",1212883,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.4870789,"('nist', '1212900')",263,3060501,38,0.504473687109,"/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",1212900,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.4870789,"('nist', '1212842')",263,3060501,38,0.62665508622,"/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",1212842,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2275439,"('nist', '1212882')",263,8201191,21,0.618002887599,"/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",1212882,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[7.2275439,"('nist', '1212842')",263,8201191,38,0.646626935956,"/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",1212842,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[5.8869958,"('nist', '1212887')",263,4607889.5,36,0.578745994363,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1212887,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",34,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[5.8869958,"('nist', '1212838')",263,4607889.5,20,0.622262517571,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1212838,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[5.8869958,"('nist', '1212842')",263,4607889.5,39,0.67712638191,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1212842,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2060696,"('nist', '1212841')",263,8890118,40,0.724431782858,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1212841,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[7.2060696,"('nist', '1212884')",263,8890118,41,0.71391438469,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1212884,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2060696,"('nist', '1212839')",263,8890118,38,0.647301667964,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1212839,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[5.9078657,"('nist', '1212887')",263,1409425.5,26,0.552968419175,"/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",1212887,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",34,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[5.9078657,"('nist', '1212839')",263,1409425.5,26,0.591360389777,"/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",1212839,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[7.2228523,"('nist', '1212841')",263,5607051.5,44,0.73082905843,"/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",1212841,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2228523,"('nist', '1212882')",263,5607051.5,19,0.63597996594,"/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",1212882,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.3015325,"('nist', '1212886')",263,3642146,47,0.546479859448,"/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",1212886,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[7.3015325,"('nist', '1212838')",263,3642146,20,0.728218049263,"/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",1212838,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.3015325,"('nist', '1212900')",263,3642146,46,0.526232002167,"/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",1212900,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[5.9128293,"('nist', '1212882')",263,2715284.75,21,0.687331962256,"/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",1212882,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[5.9128293,"('nist', '1212884')",263,2715284.75,50,0.756380398539,"/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",1212884,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[5.9128293,"('nist', '1212853')",263,2715284.75,44,0.573468481268,"/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",1212853,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[7.2254783,"('nist', '1212885')",263,4486256.5,50,0.687053847521,"/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",1212885,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2254783,"('nist', '1212884')",263,4486256.5,54,0.753369552415,"/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",1212884,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.0075658,"('nist', '1212840')",263,4448213.5,51,0.766227114311,"/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",1212840,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.0075658,"('nist', '1212900')",263,4448213.5,47,0.574714460314,"/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",1212900,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[7.2304548,"('nist', '1212886')",263,2875823,40,0.522450136134,"/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",1212886,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2304548,"('nist', '1212838')",263,2875823,19,0.758468824872,"/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",1212838,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2304548,"('nist', '1212853')",263,2875823,39,0.566082703239,"/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",1212853,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[5.8829445,"('nist', '1212841')",263,20661474,50,0.662002345557,"/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",1212841,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[5.8829445,"('nist', '1212884')",263,20661474,51,0.751244143936,"/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",1212884,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.0559465,"('nist', '1212840')",263,4261464,48,0.740177960638,"/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",1212840,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.0559465,"('nist', '1212838')",263,4261464,20,0.715026609923,"/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",1212838,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.0559465,"('nist', '1212842')",263,4261464,45,0.522273891811,"/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",1212842,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.3700428,"('nist', '1212838')",263,8471780,20,0.742452721706,"/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",1212838,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.3700428,"('nist', '1212900')",263,8471780,50,0.567513657831,"/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",1212900,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.5521737,"('nist', '1212841')",263,1873933.75,43,0.670310700163,"/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",1212841,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.5521737,"('nist', '1212883')",263,1873933.75,40,0.739941511576,"/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",1212883,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[7.219294,"('nist', '1212886')",263,10312866,47,0.518368209843,"/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",1212886,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.219294,"('nist', '1212883')",263,10312866,48,0.707674274718,"/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",1212883,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.219294,"('nist', '1212884')",263,10312866,52,0.728592735297,"/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",1212884,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.006479,"('nist', '1212886')",263,3448679,43,0.545543533782,"/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",1212886,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.006479,"('nist', '1212900')",263,3448679,44,0.573578742501,"/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",1212900,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.006479,"('nist', '1212842')",263,3448679,43,0.54816016449,"/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",1212842,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2326058,"('nist', '1212838')",263,1455573.375,19,0.735090112394,"/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",1212838,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2326058,"('nist', '1212853')",263,1455573.375,31,0.527893433333,"/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",1212853,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.0240156,"('nist', '1212883')",263,3740002,44,0.731390401784,"/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",1212883,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.0240156,"('nist', '1212884')",263,3740002,50,0.784326498981,"/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",1212884,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.501795,"('nist', '1212840')",263,1917353,42,0.765138814466,"/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",1212840,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.501795,"('nist', '1212882')",263,1917353,20,0.6931929576,"/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",1212882,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.501795,"('nist', '1212842')",263,1917353,38,0.509246534386,"/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",1212842,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2384744,"('nist', '1212882')",263,2050904,19,0.726237728441,"/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",1212882,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2384744,"('nist', '1212885')",263,2050904,38,0.698073923484,"/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",1212885,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.0035951,"('nist', '1212841')",263,6606092,52,0.64899174899,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1212841,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.0035951,"('nist', '1212884')",263,6606092,53,0.726924953696,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1212884,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.0035951,"('nist', '1212839')",263,6606092,48,0.68659368231,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1212839,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.4927144,"('nist', '1212882')",263,2683018,21,0.678192609015,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1212882,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.4927144,"('nist', '1212842')",263,2683018,39,0.56320797801,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1212842,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[7.2192078,"('nist', '1212886')",263,4797046.5,47,0.543569496434,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1212886,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2192078,"('nist', '1212885')",263,4797046.5,48,0.69640277375,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1212885,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.0256781,"('nist', '1212841')",263,1758964.625,39,0.656782530522,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1212841,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.0256781,"('nist', '1212840')",263,1758964.625,38,0.733133719932,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1212840,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.0256781,"('nist', '1212839')",263,1758964.625,36,0.689075512962,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1212839,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.0256781,"('nist', '1212853')",263,1758964.625,35,0.536948199856,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1212853,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.3298824,"('nist', '1212838')",263,1445638.875,19,0.696464375305,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1212838,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[5.9948396,"('nist', '1212886')",263,22681556,46,0.665673726097,"/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",1212886,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[5.9948396,"('nist', '1212840')",263,22681556,47,0.690626646546,"/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",1212840,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[5.9948396,"('nist', '1212884')",263,22681556,48,0.692635692438,"/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",1212884,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.3995065,"('nist', '1212887')",263,2857916.25,36,0.532594982875,"/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",1212887,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",34,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.3995065,"('nist', '1212882')",263,2857916.25,19,0.651232408405,"/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",1212882,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.3995065,"('nist', '1212900')",263,2857916.25,34,0.510484991614,"/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",1212900,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.5745093,"('nist', '1212887')",263,2143980,33,0.576699468751,"/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",1212887,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",34,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.5745093,"('nist', '1212838')",263,2143980,19,0.599228411352,"/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",1212838,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.5745093,"('nist', '1212884')",263,2143980,38,0.677351281827,"/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",1212884,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[7.2301417,"('nist', '1212882')",263,2229172.75,18,0.652812258704,"/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",1212882,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[7.2301417,"('nist', '1212882')",263,2229172.75,18,0.652812258704,"/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",1212882,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2301417,"('nist', '1212842')",263,2229172.75,34,0.652280637392,"/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",1212842,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.514213,"('nist', '1212886')",263,2471179.75,38,0.545041589315,"/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",1212886,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.514213,"('nist', '1212885')",263,2471179.75,39,0.689248903731,"/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",1212885,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.514213,"('nist', '1212853')",263,2471179.75,37,0.562270554534,"/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",1212853,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[5.8943805,"('nist', '1212885')",263,3845845.5,43,0.683086000224,"/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",1212885,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[5.8943805,"('nist', '1212839')",263,3845845.5,44,0.709835688551,"/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",1212839,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[7.210848,"('nist', '1212883')",263,7384368,49,0.702213461924,"/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",1212883,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.210848,"('nist', '1212842')",263,7384368,49,0.515801880978,"/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",1212842,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[7.2234153,"('nist', '1212886')",263,3300506,44,0.525438348498,"/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",1212886,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2234153,"('nist', '1212885')",263,3300506,46,0.68972205763,"/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",1212885,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[5.8870942,"('nist', '1212841')",263,9301358,54,0.653271394049,"/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",1212841,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",23,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[5.8870942,"('nist', '1212882')",263,9301358,21,0.71087631825,"/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",1212882,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[5.8870942,"('nist', '1212839')",263,9301358,51,0.70361552863,"/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",1212839,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[5.8870942,"('nist', '1212853')",263,9301358,49,0.57998372765,"/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",1212853,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.3842337,"('nist', '1212884')",263,5279126.5,52,0.749560120064,"/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",1212884,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.3842337,"('nist', '1212853')",263,5279126.5,46,0.574928545237,"/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",1212853,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[7.2079383,"('nist', '1212840')",263,10778963,56,0.739067425155,"/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",1212840,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2079383,"('nist', '1212900')",263,10778963,52,0.544099129652,"/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",1212900,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[5.9145364,"('nist', '1212887')",263,1751156.75,32,0.594581916732,"/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",1212887,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",34,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[5.9145364,"('nist', '1212882')",263,1751156.75,18,0.551483997824,"/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",1212882,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[5.9145364,"('nist', '1212843')",263,1751156.75,32,0.62839686062,"/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",1212843,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",34,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[7.2204105,"('nist', '1212887')",263,6449014.5,34,0.558038052532,"/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",1212887,"Conjugated linoleic acid (9E,11E)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",34,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"JBYXPOFIGCOSSB-GOJKSUSPSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-","CCCCCCC=CC=CCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[7.2204105,"('nist', '1212838')",263,6449014.5,19,0.62750920998,"/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",1212838,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[7.2204105,"('nist', '1212839')",263,6449014.5,36,0.611990868516,"/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",1212839,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",13,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.4660846,"('nist', '1212838')",263,4402341.5,20,0.757305772808,"/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",1212838,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.4660846,"('nist', '1212838')",263,4402341.5,20,0.757305772808,"/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",1212838,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.4739074,"('nist', '1212844')",263,6236251,35,0.500888921096,"/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",1212844,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",39,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.4739074,"('nist', '1212840')",263,6236251,50,0.736418097045,"/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",1212840,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",7474,"AN2","WaterND",16041.9882875,6451.68580901,2.48648008635,0.0473875495596,"263.2375@6.97",0.152277917118,263,6.97]
[6.4739074,"('nist', '1212838')",263,6236251,20,0.649567510252,"/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",1212838,"Conjugated linoleic Acid (10E,12Z)",null,4,263.2369,"positive","[M+H-H2O]+","HCD",7,"Thermo Finnigan Velos Orbitrap",null,"C18H32O2",280.24023,"GKJZMAHZJGSBKD-NMMTYZSQSA-N","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+","CCCCCC=CC=CCCCCCCCCC(=O)O",4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,263,2.51]
[6.1825553,"('nist', '1129474')",317,12937009,3,0.804305475946,"/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",1129474,"13S-Hydroxy-9Z,11E,15Z-octadecatrienoic acid",null,4,317.2087,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"KLLGGGQNRTVBSU-FQSPHKRJSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1","CCC=CCC(C=CC=CCCCCCCCC(=O)O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4259824,"('nist', '1137239')",317,1902568.375,3,0.831982048479,"/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",1137239,"12(S)-HpEPE",null,4,317.2111,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"HDMYXONNVAOHFR-UOLHMMFFSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1","CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)OO",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4259824,"('nist', '1069781')",317,1902568.375,3,0.582000403801,"/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",1069781,"15-Deoxy-.DELTA.12,14-prostaglandin J2",null,2,317.2111,"positive","[M+H]+","Q-TOF",8,"Agilent QTOF 6530",null,"C20H28O3",316.203844,"VHRUMKCAEVRUBK-GODQJPCRSA-N","InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1","CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4470034,"('nist', '1218081')",317,3548449,10,0.578983876134,"/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",1218081,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4470034,"('nist', '1206838')",317,3548449,12,0.545799143639,"/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",1206838,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4470034,"('nist', '1140252')",317,3548449,3,0.744775467813,"/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",1140252,"15(S)-HpEPE",null,4,317.2111,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"FPMFSFWYWZLDKP-DBVSHIMFSA-N","InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1","CCC=CCC(C=CC=CCC=CCC=CCCCC(=O)O)OO",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.207175,"('nist', '1137238')",317,3856563.25,3,0.802663673221,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1137238,"12(S)-HpEPE",null,4,317.2111,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"HDMYXONNVAOHFR-UOLHMMFFSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1","CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)OO",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4175418,"('nist', '1129475')",317,4436543,11,0.538967210231,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1129475,"13S-Hydroxy-9Z,11E,15Z-octadecatrienoic acid",null,4,317.2087,"positive","[M+Na]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"KLLGGGQNRTVBSU-FQSPHKRJSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1","CCC=CCC(C=CC=CCCCCCCCC(=O)O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4175418,"('nist', '1218081')",317,4436543,6,0.60751456206,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1218081,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4175418,"('nist', '1215419')",317,4436543,5,0.507542831239,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1215419,"Bicyclo-prostaglandin E2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"CGCZPIJMGKLVTQ-PUQPOMETSA-N","InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m0/s1","CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.1314973,"('nist', '1134138')",317,3149017.75,6,0.669755039884,"/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",1134138,"11-Oxo-15S-hydroxy-5Z,9,13E-prostatrienoic acid",null,4,317.2111,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"UQOQENZZLBSFKO-POPPZSFYSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1","CCCCCC(C=CC1C(C=CC1=O)CC=CCCCC(=O)O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.1314973,"('nist', '1069781')",317,3149017.75,5,0.658069021274,"/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",1069781,"15-Deoxy-.DELTA.12,14-prostaglandin J2",null,2,317.2111,"positive","[M+H]+","Q-TOF",8,"Agilent QTOF 6530",null,"C20H28O3",316.203844,"VHRUMKCAEVRUBK-GODQJPCRSA-N","InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1","CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.310833,"('nist', '1206837')",317,12339251,4,0.757674090078,"/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",1206837,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4877639,"('nist', '1206836')",317,4030728.5,3,0.895394776738,"/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",1206836,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4877639,"('nist', '1206838')",317,4030728.5,11,0.550143826663,"/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",1206838,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4299917,"('nist', '1215418')",317,3665204.75,3,0.746006926579,"/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",1215418,"Bicyclo-prostaglandin E2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"CGCZPIJMGKLVTQ-PUQPOMETSA-N","InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m0/s1","CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4299917,"('nist', '1137240')",317,3665204.75,11,0.591396368762,"/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",1137240,"12(S)-HpEPE",null,4,317.2111,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"HDMYXONNVAOHFR-UOLHMMFFSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1","CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)OO",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4299917,"('nist', '1205665')",317,3665204.75,3,0.612391497643,"/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",1205665,"9-Oxo-prosta-5Z,10,12Z,14E-tetraenoic acid",null,4,317.2111,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H28O3",316.203844,"BHHHGDAJJMEHST-NBIYZLHXSA-N","InChI=1S/C20H28O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,12,15-16,18H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-6+,10-7-,17-12-/t18-/m1/s1","CCCCCC=CC=C1C=CC(=O)C1CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4333488,"('nist', '1137240')",317,7487171,6,0.559530909796,"/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",1137240,"12(S)-HpEPE",null,4,317.2111,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"HDMYXONNVAOHFR-UOLHMMFFSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1","CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)OO",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4333488,"('nist', '1140253')",317,7487171,5,0.798200816409,"/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",1140253,"15(S)-HpEPE",null,4,317.2111,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"FPMFSFWYWZLDKP-DBVSHIMFSA-N","InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1","CCC=CCC(C=CC=CCC=CCC=CCCCC(=O)O)OO",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4333488,"('nist', '1140254')",317,7487171,6,0.576659877492,"/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",1140254,"15(S)-HpEPE",null,4,317.2111,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"FPMFSFWYWZLDKP-DBVSHIMFSA-N","InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1","CCC=CCC(C=CC=CCC=CCC=CCCCC(=O)O)OO",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4457652,"('nist', '1137239')",317,1987415.25,6,0.802929875386,"/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",1137239,"12(S)-HpEPE",null,4,317.2111,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"HDMYXONNVAOHFR-UOLHMMFFSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1","CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)OO",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4457652,"('nist', '1069781')",317,1987415.25,4,0.618553788067,"/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",1069781,"15-Deoxy-.DELTA.12,14-prostaglandin J2",null,2,317.2111,"positive","[M+H]+","Q-TOF",8,"Agilent QTOF 6530",null,"C20H28O3",316.203844,"VHRUMKCAEVRUBK-GODQJPCRSA-N","InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1","CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4457652,"('nist', '1210729')",317,1987415.25,7,0.529566125984,"/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",1210729,"Prostaglandin B2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"PRFXRIUZNKLRHM-UBNQNMCKSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+","CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4275869,"('nist', '1129473')",317,3788007.25,3,0.893962689918,"/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",1129473,"13S-Hydroxy-9Z,11E,15Z-octadecatrienoic acid",null,4,317.2087,"positive","[M+Na]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"KLLGGGQNRTVBSU-FQSPHKRJSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1","CCC=CCC(C=CC=CCCCCCCCC(=O)O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4275869,"('nist', '1206837')",317,3788007.25,7,0.749830292267,"/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",1206837,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.2002296,"('nist', '1137239')",317,4504057.5,3,0.777489006204,"/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",1137239,"12(S)-HpEPE",null,4,317.2111,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"HDMYXONNVAOHFR-UOLHMMFFSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1","CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)OO",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.1891763,"('nist', '1206837')",317,32715694,3,0.73519928285,"/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",1206837,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.3601598,"('nist', '1206836')",317,2059788.5,3,0.924213319797,"/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",1206836,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.3601598,"('nist', '1069780')",317,2059788.5,5,0.634336042256,"/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",1069780,"15-Deoxy-.DELTA.12,14-prostaglandin J2",null,2,317.2111,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C20H28O3",316.203844,"VHRUMKCAEVRUBK-GODQJPCRSA-N","InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1","CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.194666,"('nist', '1137240')",317,11581701,3,0.534184655177,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1137240,"12(S)-HpEPE",null,4,317.2111,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"HDMYXONNVAOHFR-UOLHMMFFSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1","CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)OO",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4326639,"('nist', '1129473')",317,5089185.5,3,0.889204074247,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1129473,"13S-Hydroxy-9Z,11E,15Z-octadecatrienoic acid",null,4,317.2087,"positive","[M+Na]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"KLLGGGQNRTVBSU-FQSPHKRJSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1","CCC=CCC(C=CC=CCCCCCCCC(=O)O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4326639,"('nist', '1069781')",317,5089185.5,6,0.598294587851,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1069781,"15-Deoxy-.DELTA.12,14-prostaglandin J2",null,2,317.2111,"positive","[M+H]+","Q-TOF",8,"Agilent QTOF 6530",null,"C20H28O3",316.203844,"VHRUMKCAEVRUBK-GODQJPCRSA-N","InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1","CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4326639,"('nist', '1140905')",317,5089185.5,7,0.676362728737,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1140905,"Bicyclo-prostaglandin E2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"CGCZPIJMGKLVTQ-PUQPOMETSA-N","InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m0/s1","CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.2270469,"('nist', '1139062')",317,3350925.75,3,0.785276440223,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1139062,"20-Carboxyarachidonic acid",null,4,317.2111,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"BGOJKUCHTMYINI-DTLRTWKJSA-N","InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","C(CCC(=O)O)CC=CCC=CCC=CCC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.2270469,"('nist', '1137238')",317,3350925.75,3,0.787883601919,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1137238,"12(S)-HpEPE",null,4,317.2111,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"HDMYXONNVAOHFR-UOLHMMFFSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1","CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)OO",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.2270469,"('nist', '1069779')",317,3350925.75,3,0.63908657213,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1069779,"15-Deoxy-.DELTA.12,14-prostaglandin J2",null,2,317.2111,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C20H28O3",316.203844,"VHRUMKCAEVRUBK-GODQJPCRSA-N","InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1","CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.5166546,"('nist', '1218081')",317,3215422,4,0.635605169492,"/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",1218081,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.5166546,"('nist', '1069780')",317,3215422,4,0.611038883344,"/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",1069780,"15-Deoxy-.DELTA.12,14-prostaglandin J2",null,2,317.2111,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C20H28O3",316.203844,"VHRUMKCAEVRUBK-GODQJPCRSA-N","InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1","CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4259126,"('nist', '1215418')",317,2464798.75,3,0.745694140635,"/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",1215418,"Bicyclo-prostaglandin E2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"CGCZPIJMGKLVTQ-PUQPOMETSA-N","InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m0/s1","CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4259126,"('nist', '1134137')",317,2464798.75,4,0.791475512532,"/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",1134137,"11-Oxo-15S-hydroxy-5Z,9,13E-prostatrienoic acid",null,4,317.2111,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"UQOQENZZLBSFKO-POPPZSFYSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1","CCCCCC(C=CC1C(C=CC1=O)CC=CCCCC(=O)O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.1192922,"('nist', '1129474')",317,2889369,7,0.711572275374,"/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",1129474,"13S-Hydroxy-9Z,11E,15Z-octadecatrienoic acid",null,4,317.2087,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"KLLGGGQNRTVBSU-FQSPHKRJSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1","CCC=CCC(C=CC=CCCCCCCCC(=O)O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.1192922,"('nist', '1215418')",317,2889369,4,0.684119474331,"/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",1215418,"Bicyclo-prostaglandin E2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"CGCZPIJMGKLVTQ-PUQPOMETSA-N","InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m0/s1","CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.1192922,"('nist', '1134137')",317,2889369,11,0.704553588249,"/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",1134137,"11-Oxo-15S-hydroxy-5Z,9,13E-prostatrienoic acid",null,4,317.2111,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"UQOQENZZLBSFKO-POPPZSFYSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1","CCCCCC(C=CC1C(C=CC1=O)CC=CCCCC(=O)O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.1192922,"('nist', '1140905')",317,2889369,8,0.618503646523,"/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",1140905,"Bicyclo-prostaglandin E2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"CGCZPIJMGKLVTQ-PUQPOMETSA-N","InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m0/s1","CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.1192922,"('nist', '1106494')",317,2889369,4,0.536576320326,"/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",1106494,"8-iso-Prostaglandin A2",null,3,317.2111,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"MYHXHCUNDDAEOZ-UKUWKSPLSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18-/m0/s1","CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4665132,"('nist', '1218081')",317,12424511,3,0.726092866379,"/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",1218081,"15-Deoxy-.DELTA.12,14-prostaglandin D2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C20H30O4",334.214409,"QUGBPWLPAUHDTI-CSKMZLCOSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+","CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4340895,"('nist', '1069782')",317,2932763.25,11,0.504226908995,"/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",1069782,"15-Deoxy-.DELTA.12,14-prostaglandin J2",null,2,317.2111,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C20H28O3",316.203844,"VHRUMKCAEVRUBK-GODQJPCRSA-N","InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1","CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4340895,"('nist', '1134137')",317,2932763.25,11,0.723100262149,"/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",1134137,"11-Oxo-15S-hydroxy-5Z,9,13E-prostatrienoic acid",null,4,317.2111,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"UQOQENZZLBSFKO-POPPZSFYSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1","CCCCCC(C=CC1C(C=CC1=O)CC=CCCCC(=O)O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4340895,"('nist', '1140252')",317,2932763.25,3,0.808648474555,"/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",1140252,"15(S)-HpEPE",null,4,317.2111,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"FPMFSFWYWZLDKP-DBVSHIMFSA-N","InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1","CCC=CCC(C=CC=CCC=CCC=CCCCC(=O)O)OO",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4211286,"('nist', '1129475')",317,4220255.5,15,0.581614877186,"/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",1129475,"13S-Hydroxy-9Z,11E,15Z-octadecatrienoic acid",null,4,317.2087,"positive","[M+Na]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"KLLGGGQNRTVBSU-FQSPHKRJSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1","CCC=CCC(C=CC=CCCCCCCCC(=O)O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.4211286,"('nist', '1140253')",317,4220255.5,8,0.776018845038,"/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",1140253,"15(S)-HpEPE",null,4,317.2111,"positive","[M+H-H2O]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"FPMFSFWYWZLDKP-DBVSHIMFSA-N","InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1","CCC=CCC(C=CC=CCC=CCC=CCCCC(=O)O)OO",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.2038203,"('nist', '1129475')",317,6807499,22,0.625425779856,"/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",1129475,"13S-Hydroxy-9Z,11E,15Z-octadecatrienoic acid",null,4,317.2087,"positive","[M+Na]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"KLLGGGQNRTVBSU-FQSPHKRJSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1","CCC=CCC(C=CC=CCCCCCCCC(=O)O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.2038203,"('nist', '1205664')",317,6807499,3,0.781749157775,"/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",1205664,"9-Oxo-prosta-5Z,10,12Z,14E-tetraenoic acid",null,4,317.2111,"positive","[M+H]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H28O3",316.203844,"BHHHGDAJJMEHST-NBIYZLHXSA-N","InChI=1S/C20H28O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,12,15-16,18H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-6+,10-7-,17-12-/t18-/m1/s1","CCCCCC=CC=C1C=CC(=O)C1CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.2038203,"('nist', '1205663')",317,6807499,3,0.853656764617,"/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",1205663,"9-Oxo-prosta-5Z,10,12Z,14E-tetraenoic acid",null,4,317.2111,"positive","[M+H]+","HCD",5,"Thermo Finnigan Elite Orbitrap",null,"C20H28O3",316.203844,"BHHHGDAJJMEHST-NBIYZLHXSA-N","InChI=1S/C20H28O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,12,15-16,18H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-6+,10-7-,17-12-/t18-/m1/s1","CCCCCC=CC=C1C=CC(=O)C1CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.2038203,"('nist', '1205665')",317,6807499,6,0.576577495287,"/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",1205665,"9-Oxo-prosta-5Z,10,12Z,14E-tetraenoic acid",null,4,317.2111,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C20H28O3",316.203844,"BHHHGDAJJMEHST-NBIYZLHXSA-N","InChI=1S/C20H28O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,12,15-16,18H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-6+,10-7-,17-12-/t18-/m1/s1","CCCCCC=CC=C1C=CC(=O)C1CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.2038203,"('nist', '1106494')",317,6807499,5,0.564487278628,"/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",1106494,"8-iso-Prostaglandin A2",null,3,317.2111,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C20H30O4",334.214409,"MYHXHCUNDDAEOZ-UKUWKSPLSA-N","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18-/m0/s1","CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.2028461,"('nist', '1129474')",317,6901729,6,0.814252275198,"/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",1129474,"13S-Hydroxy-9Z,11E,15Z-octadecatrienoic acid",null,4,317.2087,"positive","[M+Na]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C18H30O3",294.219496,"KLLGGGQNRTVBSU-FQSPHKRJSA-N","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1","CCC=CCC(C=CC=CCCCCCCCC(=O)O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.2028461,"('nist', '1137240')",317,6901729,38,0.542320872128,"/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",1137240,"12(S)-HpEPE",null,4,317.2111,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"HDMYXONNVAOHFR-UOLHMMFFSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1","CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)OO",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.2028461,"('nist', '1206837')",317,6901729,18,0.707334897402,"/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",1206837,"13,14-Dihydro-15-ketoprostaglandin J2",null,4,317.2111,"positive","[M+H-H2O]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"GCYWVCQBMLYQGZ-DAXSKMNVSA-N","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-","CCCCCC(=O)CCC1C(C=CC1=O)CC=CCCCC(=O)O",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[6.2028461,"('nist', '1137238')",317,6901729,16,0.771461360257,"/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",1137238,"12(S)-HpEPE",null,4,317.2111,"positive","[M+H-H2O]+","HCD",8,"Thermo Finnigan Elite Orbitrap",null,"C20H30O4",334.214409,"HDMYXONNVAOHFR-UOLHMMFFSA-N","InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1","CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)OO",3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,317,2.71]
[8.4578708,"('nist', '1148842')",395,1239602.75,34,0.633851676566,"/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",1148842,"4,4-Dimethylcholest-8(9),24-dien-3.beta.-ol",null,4,395.3672,"positive","[M+H-H2O]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C29H48O",412.370516,"CHGIKSSZNBCNDW-ABNXXCFBSA-N",null,null,8723,"AN2","WaterND",-236316.48045,79419.5672817,-2.97554480008,0.0247790409768,"395.3669@7.64",0.0988111110224,395,7.64]
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[9.4924341,"('nist', '1168920')",399,1756723.125,35,0.629530186318,"/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",1168920,"Dihydrotachysterol",null,4,399.3621,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C28H46O",398.354866,"ILYCWAKSDCYMBB-PBDFLTHWSA-N","InChI=1S/C28H46O/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/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1","CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O",11534,"AN2","WaterND",-81936.5341975,14160.0856016,-5.78644342293,0.00116554244624,"399.3630@7.81",0.0138157686506,399,7.81]
[5.0990917,"('mona', 'PR100076')",399,2852809,3,0.582774284785,"/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","PR100076","S-(5'-Adenosyl)-L-methionine","[[250.0971, 398.6728, 398.843, 398.9208, 399.0087, 399.0478, 399.1472, 400.1519], [2.466, 1.153, 0.9425, 1.07, 1.87, 1.811, 17.69, 1.209]]",4,399.14503,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C15H22N6O5S",398.137238804,"MEFKEPWMEQBLKI-AIRLBKTGSA-N","InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1","[H]OC1([H])C([H])(O[H])C([H])(OC1([H])N2C([H])=NC=3C(=NC([H])=NC32)N([H])[H])C([H])([H])[S+](C([H])([H])[H])C([H])([H])C([H])([H])C([H])(N([H])[H])C(=O)[O-]",1193,"AN2","WaterND",-1888352.52438,729310.656242,-2.58922930607,0.0412546032252,"399.1443@4.68",0.138292996275,399,4.68]
[9.5047482,"('nist', '1168919')",399,2780885.5,32,0.726105821161,"/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",1168919,"Dihydrotachysterol",null,4,399.3621,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C28H46O",398.354866,"ILYCWAKSDCYMBB-PBDFLTHWSA-N","InChI=1S/C28H46O/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/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1","CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O",1193,"AN2","WaterND",-1888352.52438,729310.656242,-2.58922930607,0.0412546032252,"399.1443@4.68",0.138292996275,399,4.68]
[9.5215354,"('nist', '1168920')",399,3185226.25,50,0.612160410579,"/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",1168920,"Dihydrotachysterol",null,4,399.3621,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C28H46O",398.354866,"ILYCWAKSDCYMBB-PBDFLTHWSA-N","InChI=1S/C28H46O/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/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1","CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O",11534,"AN2","WaterND",-81936.5341975,14160.0856016,-5.78644342293,0.00116554244624,"399.3630@7.81",0.0138157686506,399,7.81]
[9.4993031,"('nist', '1168920')",399,1381193.875,30,0.626219288314,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1168920,"Dihydrotachysterol",null,4,399.3621,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C28H46O",398.354866,"ILYCWAKSDCYMBB-PBDFLTHWSA-N","InChI=1S/C28H46O/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/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1","CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O",1193,"AN2","WaterND",-1888352.52438,729310.656242,-2.58922930607,0.0412546032252,"399.1443@4.68",0.138292996275,399,4.68]
[9.4721751,"('nist', '1168920')",399,2383774.5,48,0.627229086975,"/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",1168920,"Dihydrotachysterol",null,4,399.3621,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C28H46O",398.354866,"ILYCWAKSDCYMBB-PBDFLTHWSA-N","InChI=1S/C28H46O/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/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1","CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O",11534,"AN2","WaterND",-81936.5341975,14160.0856016,-5.78644342293,0.00116554244624,"399.3630@7.81",0.0138157686506,399,7.81]
[9.648148,"('nist', '1168919')",399,667208.0625,11,0.735875748642,"/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",1168919,"Dihydrotachysterol",null,4,399.3621,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C28H46O",398.354866,"ILYCWAKSDCYMBB-PBDFLTHWSA-N","InChI=1S/C28H46O/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/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1","CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O",1193,"AN2","WaterND",-1888352.52438,729310.656242,-2.58922930607,0.0412546032252,"399.1443@4.68",0.138292996275,399,4.68]
[9.5433969,"('nist', '1168920')",399,2568550.5,37,0.566561231876,"/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",1168920,"Dihydrotachysterol",null,4,399.3621,"positive","[M+H]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C28H46O",398.354866,"ILYCWAKSDCYMBB-PBDFLTHWSA-N","InChI=1S/C28H46O/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/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1","CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O",11534,"AN2","WaterND",-81936.5341975,14160.0856016,-5.78644342293,0.00116554244624,"399.3630@7.81",0.0138157686506,399,7.81]
[9.5388266,"('nist', '1168919')",399,620596.6875,11,0.694271894062,"/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",1168919,"Dihydrotachysterol",null,4,399.3621,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C28H46O",398.354866,"ILYCWAKSDCYMBB-PBDFLTHWSA-N","InChI=1S/C28H46O/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/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1","CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O",1193,"AN2","WaterND",-1888352.52438,729310.656242,-2.58922930607,0.0412546032252,"399.1443@4.68",0.138292996275,399,4.68]
[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",6945,"AN2","WaterND",-355051.0508,130574.671347,-2.71914183002,0.0346822786432,"197.1288@2.44",0.122832191717,197,2.44]
[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,"AN2","WaterND",-1134467.74884,223366.506285,-5.07895193289,0.00226788261056,"197.0600@3.82",0.021218278195,197,3.82]
[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",8166,"AN2","WaterND",-24820.7949125,10066.9494176,-2.46557262611,0.0487495309209,"197.1539@5.94",0.155220199372,197,5.94]
[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",8166,"AN2","WaterND",-24820.7949125,10066.9494176,-2.46557262611,0.0487495309209,"197.1539@5.94",0.155220199372,197,5.94]
[2.7638154,"('nist', '1161958')",197,7961773.5,4,0.53420775239,"/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",1161958,"Uric acid, 1,3-dimethyl-",null,4,197.0669,"positive","[M+H]+","HCD",19,"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",6945,"AN2","WaterND",-355051.0508,130574.671347,-2.71914183002,0.0346822786432,"197.1288@2.44",0.122832191717,197,2.44]
[3.2356964,"('nist', '1073884')",153,6931822,7,0.553645339599,"/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",1073884,"Benzaldehyde, 2-hydroxy-4-methoxy-",null,2,153.0546,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C8H8O3",152.047344,"WZUODJNEIXSNEU-UHFFFAOYSA-N","InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3","COC1=CC(=C(C=C1)C=O)O",1315,"AN2","WaterND",1012330.6499,390547.767819,2.59207895503,0.0410970021337,"153.0547@2.15",0.137998632457,153,2.15]
[3.2356964,"('nist', '1073806')",153,6931822,6,0.546908866797,"/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",1073806,"Benzaldehyde, 2-hydroxy-5-methoxy-",null,2,153.0546,"positive","[M+H]+","Q-TOF",20,"Agilent QTOF 6530",null,"C8H8O3",152.047344,"FZHSPPYCNDYIKD-UHFFFAOYSA-N","InChI=1S/C8H8O3/c1-11-7-2-3-8(10)6(4-7)5-9/h2-5,10H,1H3","COC1=CC(=C(C=C1)O)C=O",2862,"AN2","WaterND",1132423.08982,399487.584239,2.83468907296,0.0297738246396,"153.0547@2.57",0.111174556601,153,2.57]
[3.2356964,"('nist', '1073803')",153,6931822,5,0.538643663911,"/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",1073803,"Benzaldehyde, 2-hydroxy-5-methoxy-",null,2,153.0546,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C8H8O3",152.047344,"FZHSPPYCNDYIKD-UHFFFAOYSA-N","InChI=1S/C8H8O3/c1-11-7-2-3-8(10)6(4-7)5-9/h2-5,10H,1H3","COC1=CC(=C(C=C1)O)C=O",1315,"AN2","WaterND",1012330.6499,390547.767819,2.59207895503,0.0410970021337,"153.0547@2.15",0.137998632457,153,2.15]
[3.0544138,"('nist', '1068593')",153,4439466,4,0.531424292069,"/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",1068593,"Benzaldehyde, 2-hydroxy-3-methoxy-",null,2,153.0546,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H8O3",152.047344,"JJVNINGBHGBWJH-UHFFFAOYSA-N","InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3","COC1=CC=CC(=C1O)C=O",2862,"AN2","WaterND",1132423.08982,399487.584239,2.83468907296,0.0297738246396,"153.0547@2.57",0.111174556601,153,2.57]
[3.0544138,"('nist', '1073885')",153,4439466,8,0.54190231394,"/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",1073885,"Benzaldehyde, 2-hydroxy-4-methoxy-",null,2,153.0546,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C8H8O3",152.047344,"WZUODJNEIXSNEU-UHFFFAOYSA-N","InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3","COC1=CC(=C(C=C1)C=O)O",1315,"AN2","WaterND",1012330.6499,390547.767819,2.59207895503,0.0410970021337,"153.0547@2.15",0.137998632457,153,2.15]
[3.6556108,"('nist', '1208678')",315,17097446,3,0.599282011075,"/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",1208678,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",6604,"AN2","WaterND",-1645920.8406,467622.064848,-3.51976727431,0.0125220846812,"315.1009@2.80",0.063506999219,315,2.8]
[3.6656527,"('mona', 'BML01656')",315,10110710,3,0.660650270178,"/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","BML01656","3,7-Dihydroxy-3',4'-dimethoxyflavone","[[271.0613, 299.0549, 300.0662, 315.0852], [13.452915, 47.982063, 19.282511, 100.0]]",4,315.0863,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C17H14O6",314.079038168,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","[H]OC1=C([H])C([H])=C2C(OC(C=3C([H])=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H])=C(O[H])C2=O)=C1[H]",8392,"AN2","WaterND",-718622.49513,215297.678589,-3.33780884141,0.0156542138862,"315.1011@2.66",0.0732247692501,315,2.66]
[3.6656527,"('nist', '1200621')",315,10110710,3,0.520658759702,"/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",1200621,"Sulfaphenazole",null,4,315.091,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C15H14N4O2S",314.083746,"QWCJHSGMANYXCW-UHFFFAOYSA-N","InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2","C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N",6604,"AN2","WaterND",-1645920.8406,467622.064848,-3.51976727431,0.0125220846812,"315.1009@2.80",0.063506999219,315,2.8]
[3.66297,"('mona', 'BML01656')",315,16308580,3,0.732609689246,"/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","BML01656","3,7-Dihydroxy-3',4'-dimethoxyflavone","[[271.0613, 299.0549, 300.0662, 315.0852], [13.452915, 47.982063, 19.282511, 100.0]]",4,315.0863,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C17H14O6",314.079038168,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","[H]OC1=C([H])C([H])=C2C(OC(C=3C([H])=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H])=C(O[H])C2=O)=C1[H]",10892,"AN2","WaterND",-83062.212885,30607.1970896,-2.71381311533,0.034928637047,"315.0981@4.43",0.12336722609,315,4.43]
[3.6768305,"('nist', '1208679')",315,7121610.5,6,0.674934416737,"/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",1208679,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",10892,"AN2","WaterND",-83062.212885,30607.1970896,-2.71381311533,0.034928637047,"315.0981@4.43",0.12336722609,315,4.43]
[3.843116,"('nist', '1208678')",315,29442270,3,0.550226496633,"/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",1208678,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",8392,"AN2","WaterND",-718622.49513,215297.678589,-3.33780884141,0.0156542138862,"315.1011@2.66",0.0732247692501,315,2.66]
[3.7743006,"('mona', 'BML01656')",315,10016066,4,0.658917245945,"/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","BML01656","3,7-Dihydroxy-3',4'-dimethoxyflavone","[[271.0613, 299.0549, 300.0662, 315.0852], [13.452915, 47.982063, 19.282511, 100.0]]",4,315.0863,"positive","[M+H]+",null,"20 ev",null,"LC-ESI-QTOF","C17H14O6",314.079038168,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","[H]OC1=C([H])C([H])=C2C(OC(C=3C([H])=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H])=C(O[H])C2=O)=C1[H]",6604,"AN2","WaterND",-1645920.8406,467622.064848,-3.51976727431,0.0125220846812,"315.1009@2.80",0.063506999219,315,2.8]
[3.7743006,"('nist', '1208679')",315,10016066,10,0.653212455892,"/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",1208679,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",6604,"AN2","WaterND",-1645920.8406,467622.064848,-3.51976727431,0.0125220846812,"315.1009@2.80",0.063506999219,315,2.8]
[3.7868102,"('nist', '1200621')",315,5174191,3,0.687435593717,"/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",1200621,"Sulfaphenazole",null,4,315.091,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C15H14N4O2S",314.083746,"QWCJHSGMANYXCW-UHFFFAOYSA-N","InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2","C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N",8392,"AN2","WaterND",-718622.49513,215297.678589,-3.33780884141,0.0156542138862,"315.1011@2.66",0.0732247692501,315,2.66]
[3.7607061,"('nist', '1208680')",315,12252869,11,0.542898291211,"/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",1208680,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",31,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",6604,"AN2","WaterND",-1645920.8406,467622.064848,-3.51976727431,0.0125220846812,"315.1009@2.80",0.063506999219,315,2.8]
[3.7607061,"('nist', '1200621')",315,12252869,3,0.645216891492,"/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",1200621,"Sulfaphenazole",null,4,315.091,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C15H14N4O2S",314.083746,"QWCJHSGMANYXCW-UHFFFAOYSA-N","InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2","C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N",10892,"AN2","WaterND",-83062.212885,30607.1970896,-2.71381311533,0.034928637047,"315.0981@4.43",0.12336722609,315,4.43]
[3.7789716,"('nist', '1208688')",315,6791450.5,15,0.525565976343,"/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",1208688,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",10892,"AN2","WaterND",-83062.212885,30607.1970896,-2.71381311533,0.034928637047,"315.0981@4.43",0.12336722609,315,4.43]
[3.7789716,"('nist', '1208678')",315,6791450.5,4,0.634584869158,"/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",1208678,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",8392,"AN2","WaterND",-718622.49513,215297.678589,-3.33780884141,0.0156542138862,"315.1011@2.66",0.0732247692501,315,2.66]
[3.7902542,"('nist', '1208678')",315,6054924,4,0.522084963857,"/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",1208678,"3,7-Dihydroxy-3',4'-dimethoxyflavone",null,4,315.0863,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C17H14O6",314.079039,"LTSJJOKAWSCMBC-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)OC",8392,"AN2","WaterND",-718622.49513,215297.678589,-3.33780884141,0.0156542138862,"315.1011@2.66",0.0732247692501,315,2.66]
[4.2708298,"('nist', '1159245')",301,6056397,4,0.584522275243,"/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",1159245,"5,7-Dimethoxy-4'-hydroxyflavanone",null,4,301.1071,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C17H16O5",300.099773,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC",4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,301,4.13]
[4.2708298,"('nist', '1159245')",301,6056397,4,0.584522275243,"/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",1159245,"5,7-Dimethoxy-4'-hydroxyflavanone",null,4,301.1071,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C17H16O5",300.099773,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC",8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,301,2.85]
[4.2708298,"('nist', '1223068')",301,6056397,3,0.605904180191,"/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",1223068,"2,2'-Dihydroxy-4',6'-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",5,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"ONIYXBSQSPCBOF-BQYQJAHWSA-N","InChI=1S/C17H16O5/c1-21-12-9-15(20)17(16(10-12)22-2)14(19)8-7-11-5-3-4-6-13(11)18/h3-10,18,20H,1-2H3/b8-7+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=CC=C2O)O",4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,301,4.13]
[4.2708298,"('nist', '1159243')",301,6056397,3,0.624233603549,"/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",1159243,"5,7-Dimethoxy-4'-hydroxyflavanone",null,4,301.1071,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C17H16O5",300.099773,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC",8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,301,2.85]
[4.2708298,"('mona', 'BML01806')",301,6056397,3,0.606016652545,"/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","BML01806","4'-Hydroxy-5,7-dimethoxyflavanone","[[147.0451, 181.0494, 181.0731, 181.0916, 301.106], [6.461538, 60.430769, 1.846154, 1.415385, 100.0]]",4,301.1071,"positive","[M+H]+",null,"10 ev",null,"LC-ESI-QTOF","C17H16O5",300.099773612,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","[H]OC1=C([H])C([H])=C(C([H])=C1[H])C2([H])OC=3C([H])=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C3C(=O)C2([H])[H]",4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,301,3.8]
[4.2708298,"('mona', 'EQ357101')",301,6056397,5,0.541048990773,"/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","EQ357101","8phiC8SPC","[[57.0699, 59.0491, 69.0698, 71.0855, 107.0493, 117.0698, 131.0855, 151.0211, 153.0004, 165.0369, 171.0103, 172.1249, 173.1326, 179.0526, 181.0318, 185.0267, 195.0472, 199.0424, 201.0732, 213.058, 217.053, 219.0839, 231.0687, 237.0944, 247.0789, 255.105, 265.0893, 269.1212, 273.1155, 283.0998, 301.1105], [0.382684, 0.151163, 0.14319, 2.107224, 0.323235, 0.687751, 0.471165, 0.110309, 0.144317, 0.163293, 0.481276, 0.20957, 2.294488, 0.111203, 0.180292, 7.945116, 0.36812, 7.327649, 0.21484, 2.666086, 0.120639, 0.635074, 0.241939, 1.836326, 0.13659, 2.745167, 0.436024, 0.107958, 0.243112, 16.713765, 100.0]]",4,301.1104,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C14H20O5S",300.10314474,"KCKCVKAROJRVBA-UHFFFAOYSA-N","InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19)","[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(C([H])=C1[H])S(=O)(=O)O[H]",10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,301,4.26]
[4.2623307,"('nist', '1222364')",301,5178146.5,5,0.616999740623,"/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",1222364,"4,2'-Dihydroxy-4',6'-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"UXUFMIJZNYXWDX-VMPITWQZSA-N","InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b8-5+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=C(C=C2)O)O",4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,301,3.8]
[4.2623307,"('nist', '1224181')",301,5178146.5,9,0.614221120417,"/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",1224181,"2',4'-Dihydroxy-3,4-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"ZMMIEHPFMMRMMN-XVNBXDOJSA-N","InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)OC",10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,301,4.26]
[4.2623307,"('nist', '1224160')",301,5178146.5,4,0.645796605235,"/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",1224160,"2',4'-Dihydroxy-2,3-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"JUCNRAJYHMZLOT-RMKNXTFCSA-N","InChI=1S/C17H16O5/c1-21-16-5-3-4-11(17(16)22-2)6-9-14(19)13-8-7-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b9-6+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2)O)O",8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,301,2.85]
[4.2623307,"('nist', '1222362')",301,5178146.5,3,0.760010643557,"/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",1222362,"4,2'-Dihydroxy-4',6'-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"UXUFMIJZNYXWDX-VMPITWQZSA-N","InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b8-5+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=C(C=C2)O)O",4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,301,4.13]
[4.2623307,"('nist', '1159246')",301,5178146.5,7,0.555246943699,"/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",1159246,"5,7-Dimethoxy-4'-hydroxyflavanone",null,4,301.1071,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C17H16O5",300.099773,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC",8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,301,2.85]
[4.2623307,"('mona', 'EQ357101')",301,5178146.5,3,0.707826759993,"/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","EQ357101","8phiC8SPC","[[57.0699, 59.0491, 69.0698, 71.0855, 107.0493, 117.0698, 131.0855, 151.0211, 153.0004, 165.0369, 171.0103, 172.1249, 173.1326, 179.0526, 181.0318, 185.0267, 195.0472, 199.0424, 201.0732, 213.058, 217.053, 219.0839, 231.0687, 237.0944, 247.0789, 255.105, 265.0893, 269.1212, 273.1155, 283.0998, 301.1105], [0.382684, 0.151163, 0.14319, 2.107224, 0.323235, 0.687751, 0.471165, 0.110309, 0.144317, 0.163293, 0.481276, 0.20957, 2.294488, 0.111203, 0.180292, 7.945116, 0.36812, 7.327649, 0.21484, 2.666086, 0.120639, 0.635074, 0.241939, 1.836326, 0.13659, 2.745167, 0.436024, 0.107958, 0.243112, 16.713765, 100.0]]",4,301.1104,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C14H20O5S",300.10314474,"KCKCVKAROJRVBA-UHFFFAOYSA-N","InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19)","[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(C([H])=C1[H])S(=O)(=O)O[H]",4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,301,3.8]
[4.2681348,"('nist', '1222364')",301,6296012,5,0.624836103106,"/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",1222364,"4,2'-Dihydroxy-4',6'-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"UXUFMIJZNYXWDX-VMPITWQZSA-N","InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b8-5+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=C(C=C2)O)O",10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,301,4.26]
[4.2681348,"('nist', '1224181')",301,6296012,8,0.611046191623,"/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",1224181,"2',4'-Dihydroxy-3,4-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"ZMMIEHPFMMRMMN-XVNBXDOJSA-N","InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)OC",4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,301,3.8]
[4.2681348,"('nist', '1222363')",301,6296012,4,0.747736615274,"/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",1222363,"4,2'-Dihydroxy-4',6'-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",12,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"UXUFMIJZNYXWDX-VMPITWQZSA-N","InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b8-5+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=C(C=C2)O)O",10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,301,4.26]
[4.2681348,"('nist', '1224160')",301,6296012,5,0.626038305866,"/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",1224160,"2',4'-Dihydroxy-2,3-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"JUCNRAJYHMZLOT-RMKNXTFCSA-N","InChI=1S/C17H16O5/c1-21-16-5-3-4-11(17(16)22-2)6-9-14(19)13-8-7-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b9-6+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2)O)O",4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,301,3.8]
[4.2681348,"('nist', '1222362')",301,6296012,3,0.766946465283,"/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",1222362,"4,2'-Dihydroxy-4',6'-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"UXUFMIJZNYXWDX-VMPITWQZSA-N","InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b8-5+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=C(C=C2)O)O",4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,301,3.8]
[4.2681348,"('mona', 'BML01806')",301,6296012,3,0.743364118843,"/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","BML01806","4'-Hydroxy-5,7-dimethoxyflavanone","[[147.0451, 181.0494, 181.0731, 181.0916, 301.106], [6.461538, 60.430769, 1.846154, 1.415385, 100.0]]",4,301.1071,"positive","[M+H]+",null,"10 ev",null,"LC-ESI-QTOF","C17H16O5",300.099773612,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","[H]OC1=C([H])C([H])=C(C([H])=C1[H])C2([H])OC=3C([H])=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C3C(=O)C2([H])[H]",4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,301,4.13]
[4.2681348,"('nist', '1159244')",301,6296012,4,0.747287614884,"/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",1159244,"5,7-Dimethoxy-4'-hydroxyflavanone",null,4,301.1071,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C17H16O5",300.099773,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC",8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,301,2.85]
[4.2712764,"('nist', '1224159')",301,5258219.5,3,0.732810903133,"/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",1224159,"2',4'-Dihydroxy-2,3-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"JUCNRAJYHMZLOT-RMKNXTFCSA-N","InChI=1S/C17H16O5/c1-21-16-5-3-4-11(17(16)22-2)6-9-14(19)13-8-7-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b9-6+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2)O)O",4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,301,4.13]
[4.2712764,"('nist', '1224160')",301,5258219.5,5,0.623436388339,"/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",1224160,"2',4'-Dihydroxy-2,3-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"JUCNRAJYHMZLOT-RMKNXTFCSA-N","InChI=1S/C17H16O5/c1-21-16-5-3-4-11(17(16)22-2)6-9-14(19)13-8-7-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b9-6+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2)O)O",4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,301,3.8]
[4.2712764,"('nist', '1159243')",301,5258219.5,3,0.799856507731,"/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",1159243,"5,7-Dimethoxy-4'-hydroxyflavanone",null,4,301.1071,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C17H16O5",300.099773,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC",4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,301,4.13]
[4.2712764,"('nist', '1159246')",301,5258219.5,7,0.563342188582,"/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",1159246,"5,7-Dimethoxy-4'-hydroxyflavanone",null,4,301.1071,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C17H16O5",300.099773,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC",8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,301,2.85]
[4.2712764,"('nist', '1159244')",301,5258219.5,4,0.753150806997,"/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",1159244,"5,7-Dimethoxy-4'-hydroxyflavanone",null,4,301.1071,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C17H16O5",300.099773,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC",8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,301,2.85]
[4.2780104,"('nist', '1222364')",301,3886868.25,5,0.604530489302,"/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",1222364,"4,2'-Dihydroxy-4',6'-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"UXUFMIJZNYXWDX-VMPITWQZSA-N","InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b8-5+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=C(C=C2)O)O",10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,301,4.26]
[4.2780104,"('nist', '1224159')",301,3886868.25,3,0.731767766705,"/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",1224159,"2',4'-Dihydroxy-2,3-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"JUCNRAJYHMZLOT-RMKNXTFCSA-N","InChI=1S/C17H16O5/c1-21-16-5-3-4-11(17(16)22-2)6-9-14(19)13-8-7-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b9-6+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2)O)O",8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,301,2.85]
[4.2780104,"('nist', '1159243')",301,3886868.25,3,0.802569362039,"/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",1159243,"5,7-Dimethoxy-4'-hydroxyflavanone",null,4,301.1071,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C17H16O5",300.099773,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC",4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,301,4.13]
[4.2780104,"('nist', '1159243')",301,3886868.25,3,0.802569362039,"/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",1159243,"5,7-Dimethoxy-4'-hydroxyflavanone",null,4,301.1071,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C17H16O5",300.099773,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC",8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,301,2.85]
[4.2780104,"('nist', '1223069')",301,3886868.25,4,0.737860515381,"/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",1223069,"2,2'-Dihydroxy-4',6'-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"ONIYXBSQSPCBOF-BQYQJAHWSA-N","InChI=1S/C17H16O5/c1-21-12-9-15(20)17(16(10-12)22-2)14(19)8-7-11-5-3-4-6-13(11)18/h3-10,18,20H,1-2H3/b8-7+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=CC=C2O)O",4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,301,3.8]
[4.2780104,"('mona', 'BML01806')",301,3886868.25,3,0.736674401297,"/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","BML01806","4'-Hydroxy-5,7-dimethoxyflavanone","[[147.0451, 181.0494, 181.0731, 181.0916, 301.106], [6.461538, 60.430769, 1.846154, 1.415385, 100.0]]",4,301.1071,"positive","[M+H]+",null,"10 ev",null,"LC-ESI-QTOF","C17H16O5",300.099773612,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","[H]OC1=C([H])C([H])=C(C([H])=C1[H])C2([H])OC=3C([H])=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C3C(=O)C2([H])[H]",4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,301,4.13]
[3.7018409,"('nist', '1224180')",301,6081318,4,0.542791977198,"/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",1224180,"2',4'-Dihydroxy-3,4-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"ZMMIEHPFMMRMMN-XVNBXDOJSA-N","InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)OC",4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,301,3.8]
[3.7018409,"('nist', '1159244')",301,6081318,3,0.53271943898,"/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",1159244,"5,7-Dimethoxy-4'-hydroxyflavanone",null,4,301.1071,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C17H16O5",300.099773,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC",10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,301,4.26]
[3.7090974,"('nist', '1222364')",301,3503121.5,5,0.539559809959,"/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",1222364,"4,2'-Dihydroxy-4',6'-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"UXUFMIJZNYXWDX-VMPITWQZSA-N","InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b8-5+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=C(C=C2)O)O",4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,301,3.8]
[3.7090974,"('nist', '1224159')",301,3503121.5,3,0.649503487465,"/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",1224159,"2',4'-Dihydroxy-2,3-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"JUCNRAJYHMZLOT-RMKNXTFCSA-N","InChI=1S/C17H16O5/c1-21-16-5-3-4-11(17(16)22-2)6-9-14(19)13-8-7-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b9-6+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2)O)O",10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,301,4.26]
[3.7090974,"('nist', '1223070')",301,3503121.5,3,0.540269310905,"/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",1223070,"2,2'-Dihydroxy-4',6'-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",12,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"ONIYXBSQSPCBOF-BQYQJAHWSA-N","InChI=1S/C17H16O5/c1-21-12-9-15(20)17(16(10-12)22-2)14(19)8-7-11-5-3-4-6-13(11)18/h3-10,18,20H,1-2H3/b8-7+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=CC=C2O)O",8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,301,2.85]
[4.25961,"('nist', '1159245')",301,8133327.5,4,0.7143600022,"/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",1159245,"5,7-Dimethoxy-4'-hydroxyflavanone",null,4,301.1071,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C17H16O5",300.099773,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC",4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,301,3.8]
[4.25961,"('nist', '1224181')",301,8133327.5,9,0.595391872704,"/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",1224181,"2',4'-Dihydroxy-3,4-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"ZMMIEHPFMMRMMN-XVNBXDOJSA-N","InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)OC",4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,301,4.13]
[4.25961,"('nist', '1159243')",301,8133327.5,3,0.782756620372,"/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",1159243,"5,7-Dimethoxy-4'-hydroxyflavanone",null,4,301.1071,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C17H16O5",300.099773,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC",4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,301,3.8]
[4.25961,"('nist', '1222362')",301,8133327.5,3,0.768153733781,"/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",1222362,"4,2'-Dihydroxy-4',6'-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"UXUFMIJZNYXWDX-VMPITWQZSA-N","InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b8-5+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=C(C=C2)O)O",10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,301,4.26]
[4.25961,"('nist', '1223069')",301,8133327.5,4,0.752765605599,"/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",1223069,"2,2'-Dihydroxy-4',6'-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"ONIYXBSQSPCBOF-BQYQJAHWSA-N","InChI=1S/C17H16O5/c1-21-12-9-15(20)17(16(10-12)22-2)14(19)8-7-11-5-3-4-6-13(11)18/h3-10,18,20H,1-2H3/b8-7+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=CC=C2O)O",4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,301,3.8]
[4.25961,"('nist', '1159244')",301,8133327.5,4,0.751359882038,"/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",1159244,"5,7-Dimethoxy-4'-hydroxyflavanone",null,4,301.1071,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C17H16O5",300.099773,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC",4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,301,3.8]
[4.266429,"('nist', '1224180')",301,4064833.25,3,0.768628766592,"/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",1224180,"2',4'-Dihydroxy-3,4-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"ZMMIEHPFMMRMMN-XVNBXDOJSA-N","InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+","COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)OC",10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,301,4.26]
[4.266429,"('nist', '1224159')",301,4064833.25,3,0.723523969215,"/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",1224159,"2',4'-Dihydroxy-2,3-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"JUCNRAJYHMZLOT-RMKNXTFCSA-N","InChI=1S/C17H16O5/c1-21-16-5-3-4-11(17(16)22-2)6-9-14(19)13-8-7-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b9-6+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2)O)O",8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,301,2.85]
[4.266429,"('nist', '1224160')",301,4064833.25,5,0.619523414541,"/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",1224160,"2',4'-Dihydroxy-2,3-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"JUCNRAJYHMZLOT-RMKNXTFCSA-N","InChI=1S/C17H16O5/c1-21-16-5-3-4-11(17(16)22-2)6-9-14(19)13-8-7-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b9-6+","COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2)O)O",4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,301,4.13]
[4.266429,"('nist', '1159243')",301,4064833.25,3,0.788787233692,"/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",1159243,"5,7-Dimethoxy-4'-hydroxyflavanone",null,4,301.1071,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C17H16O5",300.099773,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC",8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,301,2.85]
[4.266429,"('nist', '1223069')",301,4064833.25,4,0.740934243736,"/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",1223069,"2,2'-Dihydroxy-4',6'-dimethoxychalcone",null,4,301.1071,"positive","[M+H]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C17H16O5",300.099773,"ONIYXBSQSPCBOF-BQYQJAHWSA-N","InChI=1S/C17H16O5/c1-21-12-9-15(20)17(16(10-12)22-2)14(19)8-7-11-5-3-4-6-13(11)18/h3-10,18,20H,1-2H3/b8-7+","COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=CC=C2O)O",4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,301,4.13]
[4.266429,"('nist', '1159244')",301,4064833.25,4,0.756288441567,"/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",1159244,"5,7-Dimethoxy-4'-hydroxyflavanone",null,4,301.1071,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C17H16O5",300.099773,"REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC",8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,301,2.85]
[3.3480699,"('nist', '1147433')",301,11772024,3,0.564048603994,"/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",1147433,"Oxadixyl",null,4,301.1159,"positive","[M+Na]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C14H18N2O4",278.126657,"UWVQIROCRJWDKL-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O",4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,301,3.8]
[5.0955209,"('nist', '1140605')",387,6804579,4,0.715765438849,"/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",1140605,"15-Keto-17-phenyl trinor prostaglandin F2.alpha.",null,4,387.2166,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C23H30O5",386.209324,"HHEYLKRDELKWGI-RKJYIPPQSA-N","InChI=1S/C23H30O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,19-22,25-26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t19-,20-,21+,22-/m1/s1","C1C(C(C(C1O)C=CC(=O)CCC2=CC=CC=C2)CC=CCCCC(=O)O)O",9066,"AN2","WaterND",427411.517565,158711.401225,2.6930107999,0.0359084390944,"387.2024@3.13",0.125741587476,387,3.13]
[6.2471426,"('mona', 'EQ363801')",327,1478306.125,4,0.790111235201,"/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","EQ363801","Triphenyl phosphate (TPP)","[[77.0388, 152.0624, 326.0701, 327.0781], [0.312129, 0.128446, 0.108573, 100.0]]",4,327.0781,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C18H15O4P",326.07079559,"XZZNDPSIHUTMOC-UHFFFAOYSA-N","InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H","[H]C=1C([H])=C([H])C(OP(=O)(OC=2C([H])=C([H])C([H])=C([H])C2[H])OC=3C([H])=C([H])C([H])=C([H])C3[H])=C([H])C1[H]",6473,"AN2","WaterND",-564965.030425,187378.054327,-3.01510778545,0.023545013126,"327.1011@2.25",0.0955697239297,327,2.25]
[6.2471426,"('mona', 'SM879502')",327,1478306.125,15,0.738542767342,"/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","SM879502","Triphenylphosphate","[[51.0232, 53.0388, 65.0387, 77.0386, 81.0335, 93.0335, 94.0413, 95.0492, 98.9842, 105.0447, 109.0648, 121.0284, 138.9943, 151.0542, 152.0621, 153.0699, 157.0048, 168.057, 169.0648, 170.0727, 171.0805, 175.0155, 179.0603, 181.0758, 187.0309, 202.0776, 215.0257, 216.0338, 226.0768, 227.0856, 228.0934, 229.1013, 233.0363, 244.0881, 247.0519, 251.0468, 291.0577, 309.0678, 327.0782], [0.450885, 1.436234, 0.148483, 3.505684, 0.185296, 0.185729, 0.621701, 7.201924, 0.139293, 2.101884, 0.152716, 0.155041, 0.24588, 0.347771, 11.93536, 10.804645, 0.225151, 3.239485, 1.281514, 0.186351, 1.49837, 1.051234, 0.418403, 0.130674, 0.501875, 0.399761, 3.286571, 0.175092, 0.11357, 0.924371, 4.108352, 2.013155, 15.529062, 0.14584, 0.92156, 8.2345, 0.198938, 0.642806, 100.0]]",4,327.0781,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C18H15O4P",326.07079559,"XZZNDPSIHUTMOC-UHFFFAOYSA-N","InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H","[H]C=1C([H])=C([H])C(OP(=O)(OC=2C([H])=C([H])C([H])=C([H])C2[H])OC=3C([H])=C([H])C([H])=C([H])C3[H])=C([H])C1[H]",1972,"AN2","WaterND",-8772239.73575,3328818.21688,-2.63524144733,0.0387865686086,"327.2528@6.73",0.132359378365,327,6.73]
[6.2402032,"('mona', 'EQ363802')",327,2618976.25,15,0.673506574519,"/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","EQ363802","Triphenyl phosphate (TPP)","[[77.0387, 95.0492, 98.9842, 105.0448, 152.0619, 153.07, 171.0805, 175.0156, 215.0258, 227.0852, 228.0935, 229.1014, 233.0364, 251.0469, 291.0572, 309.0678, 326.0708, 327.0781], [0.573396, 0.476499, 0.239819, 0.152276, 0.789507, 4.164953, 1.192731, 0.333194, 1.191207, 0.127715, 1.238677, 2.267117, 8.05281, 3.303263, 0.148404, 0.778013, 0.119217, 100.0]]",4,327.0781,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C18H15O4P",326.07079559,"XZZNDPSIHUTMOC-UHFFFAOYSA-N","InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H","[H]C=1C([H])=C([H])C(OP(=O)(OC=2C([H])=C([H])C([H])=C([H])C2[H])OC=3C([H])=C([H])C([H])=C([H])C3[H])=C([H])C1[H]",11149,"AN2","WaterND",-230274.550815,65778.7501455,-3.50074378588,0.0128147434567,"327.0801@4.09",0.0645138866957,327,4.09]
[6.2402032,"('mona', 'EQ363803')",327,2618976.25,28,0.587064185343,"/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","EQ363803","Triphenyl phosphate (TPP)","[[50.0151, 51.0228, 53.0386, 55.0178, 65.0386, 77.0385, 81.0335, 93.0336, 94.0413, 95.0492, 98.9842, 105.0448, 111.0442, 121.0284, 128.062, 129.0101, 138.9945, 140.0022, 141.0701, 143.0855, 151.0544, 152.0622, 153.0699, 154.0776, 155.0605, 157.0051, 168.0571, 169.0649, 170.0727, 171.0805, 175.0156, 179.0605, 181.076, 187.0309, 189.0464, 202.0777, 203.0855, 205.0413, 214.0782, 215.0258, 216.0336, 226.0775, 227.0857, 228.0935, 229.1014, 233.0364, 244.0884, 247.0521, 250.0394, 251.0469, 291.0571, 309.0677, 327.0782], [0.754418, 0.66038, 7.548125, 0.532936, 0.514078, 19.478959, 0.743473, 1.893732, 0.633494, 25.342338, 1.330981, 14.415624, 0.457643, 0.847958, 0.203237, 0.171818, 0.684945, 0.385407, 0.367183, 0.527714, 2.273814, 51.936574, 76.716799, 0.240736, 0.179086, 1.154168, 7.004488, 4.341042, 0.744379, 9.160706, 5.177037, 2.211662, 1.084653, 1.69808, 0.354222, 2.499837, 0.66379, 0.615412, 0.155422, 35.362046, 0.950185, 0.466269, 4.759134, 26.454317, 13.140467, 100.0, 0.547519, 1.250215, 0.238488, 65.079285, 2.029426, 2.996555, 59.992303]]",4,327.0781,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C18H15O4P",326.07079559,"XZZNDPSIHUTMOC-UHFFFAOYSA-N","InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H","[H]C=1C([H])=C([H])C(OP(=O)(OC=2C([H])=C([H])C([H])=C([H])C2[H])OC=3C([H])=C([H])C([H])=C([H])C3[H])=C([H])C1[H]",1972,"AN2","WaterND",-8772239.73575,3328818.21688,-2.63524144733,0.0387865686086,"327.2528@6.73",0.132359378365,327,6.73]
[6.8137174,"('nist', '1212776')",327,6035856,4,0.511207863061,"/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","nist",1212776,"1,2-Dioctanoyl-sn-glycerol",null,4,327.253,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Velos Orbitrap",null,"C19H36O5",344.256275,"ZQBULZYTDGUSSK-KRWDZBQOSA-N","InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1","CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC",1972,"AN2","WaterND",-8772239.73575,3328818.21688,-2.63524144733,0.0387865686086,"327.2528@6.73",0.132359378365,327,6.73]
[6.2121455,"('mona', 'EQ363801')",327,19437876,3,0.861793112584,"/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","EQ363801","Triphenyl phosphate (TPP)","[[77.0388, 152.0624, 326.0701, 327.0781], [0.312129, 0.128446, 0.108573, 100.0]]",4,327.0781,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C18H15O4P",326.07079559,"XZZNDPSIHUTMOC-UHFFFAOYSA-N","InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H","[H]C=1C([H])=C([H])C(OP(=O)(OC=2C([H])=C([H])C([H])=C([H])C2[H])OC=3C([H])=C([H])C([H])=C([H])C3[H])=C([H])C1[H]",11149,"AN2","WaterND",-230274.550815,65778.7501455,-3.50074378588,0.0128147434567,"327.0801@4.09",0.0645138866957,327,4.09]
[6.2121455,"('mona', 'SM879502')",327,19437876,25,0.742342096602,"/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","SM879502","Triphenylphosphate","[[51.0232, 53.0388, 65.0387, 77.0386, 81.0335, 93.0335, 94.0413, 95.0492, 98.9842, 105.0447, 109.0648, 121.0284, 138.9943, 151.0542, 152.0621, 153.0699, 157.0048, 168.057, 169.0648, 170.0727, 171.0805, 175.0155, 179.0603, 181.0758, 187.0309, 202.0776, 215.0257, 216.0338, 226.0768, 227.0856, 228.0934, 229.1013, 233.0363, 244.0881, 247.0519, 251.0468, 291.0577, 309.0678, 327.0782], [0.450885, 1.436234, 0.148483, 3.505684, 0.185296, 0.185729, 0.621701, 7.201924, 0.139293, 2.101884, 0.152716, 0.155041, 0.24588, 0.347771, 11.93536, 10.804645, 0.225151, 3.239485, 1.281514, 0.186351, 1.49837, 1.051234, 0.418403, 0.130674, 0.501875, 0.399761, 3.286571, 0.175092, 0.11357, 0.924371, 4.108352, 2.013155, 15.529062, 0.14584, 0.92156, 8.2345, 0.198938, 0.642806, 100.0]]",4,327.0781,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C18H15O4P",326.07079559,"XZZNDPSIHUTMOC-UHFFFAOYSA-N","InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H","[H]C=1C([H])=C([H])C(OP(=O)(OC=2C([H])=C([H])C([H])=C([H])C2[H])OC=3C([H])=C([H])C([H])=C([H])C3[H])=C([H])C1[H]",6473,"AN2","WaterND",-564965.030425,187378.054327,-3.01510778545,0.023545013126,"327.1011@2.25",0.0955697239297,327,2.25]
[6.2124857,"('mona', 'SM824902')",327,12993565,37,0.721929223748,"/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","SM824902","Triphenylphosphate","[[51.0232, 53.0388, 65.0387, 77.0386, 81.0335, 93.0335, 94.0413, 95.0492, 98.9842, 105.0447, 109.0648, 111.044, 121.0284, 138.9941, 141.0698, 143.0855, 151.0542, 152.0621, 153.0699, 157.0049, 168.057, 169.0648, 170.0726, 171.0804, 175.0155, 179.0603, 181.0759, 187.0308, 202.0777, 203.0856, 215.0256, 216.0341, 226.078, 227.0855, 228.0934, 229.1013, 233.0363, 244.0887, 247.052, 251.0468, 291.0571, 309.0675, 326.071, 327.0782], [0.329919, 1.341449, 0.197309, 3.434897, 0.227195, 0.243044, 0.701669, 7.646315, 0.242187, 2.287364, 0.171678, 0.140128, 0.145981, 0.158686, 0.196264, 0.111091, 0.493696, 12.90627, 13.520521, 0.203536, 3.626176, 1.244387, 0.218447, 1.928423, 1.156554, 0.39551, 0.17742, 0.693306, 0.526069, 0.159181, 3.482517, 0.200943, 0.133473, 0.904261, 4.796912, 2.657945, 18.627858, 0.160597, 0.933974, 10.00363, 0.24424, 0.777054, 0.106264, 100.0]]",4,327.0781,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C18H15O4P",326.07079559,"XZZNDPSIHUTMOC-UHFFFAOYSA-N","InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H","[H]C=1C([H])=C([H])C(OP(=O)(OC=2C([H])=C([H])C([H])=C([H])C2[H])OC=3C([H])=C([H])C([H])=C([H])C3[H])=C([H])C1[H]",1972,"AN2","WaterND",-8772239.73575,3328818.21688,-2.63524144733,0.0387865686086,"327.2528@6.73",0.132359378365,327,6.73]
[7.7249096,"('nist', '1215515')",379,1002361.6875,3,0.706978801926,"/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",1215515,"9S,11R,15S-Trihydroxy-13E-prostaenoic acid",null,4,379.2455,"positive","[M+Na]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C20H36O5",356.256275,"DZUXGQBLFALXCR-CDIPTNKSSA-N","InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1","CCCCCC(C=CC1C(CC(C1CCCCCCC(=O)O)O)O)O",5453,"AN2","WaterND",1610820.03805,438755.24032,3.67134085253,0.0104375822151,"379.2465@6.23",0.0561101305513,379,6.23]
[7.7189265,"('nist', '1215517')",379,1447800.375,3,0.713984668943,"/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",1215517,"9S,11R,15S-Trihydroxy-13E-prostaenoic acid",null,4,379.2455,"positive","[M+Na]+","HCD",34,"Thermo Finnigan Velos Orbitrap",null,"C20H36O5",356.256275,"DZUXGQBLFALXCR-CDIPTNKSSA-N","InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1","CCCCCC(C=CC1C(CC(C1CCCCCCC(=O)O)O)O)O",5453,"AN2","WaterND",1610820.03805,438755.24032,3.67134085253,0.0104375822151,"379.2465@6.23",0.0561101305513,379,6.23]
[7.7059187,"('nist', '1215348')",379,1498207.375,7,0.573526614324,"/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",1215348,"16,16-Dimethyl-6-ketoprostaglandin E1",null,4,379.2479,"positive","[M+H-H2O]+","HCD",18,"Thermo Finnigan Velos Orbitrap",null,"C22H36O6",396.251188,"BWEWJWWBXZXMHO-XDCFTEKWSA-N","InChI=1S/C22H36O6/c1-4-5-12-22(2,3)20(26)11-10-16-17(19(25)14-18(16)24)13-15(23)8-6-7-9-21(27)28/h10-11,16-18,20,24,26H,4-9,12-14H2,1-3H3,(H,27,28)/b11-10+/t16-,17-,18-,20-/m1/s1","CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC(=O)CCCCC(=O)O)O)O",5453,"AN2","WaterND",1610820.03805,438755.24032,3.67134085253,0.0104375822151,"379.2465@6.23",0.0561101305513,379,6.23]
[8.4110584,"('nist', '1168938')",381,1843517.875,42,0.56717256812,"/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",1168938,"Dihydrotachysterol",null,4,381.3516,"positive","[M+H-H2O]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C28H46O",398.354866,"ILYCWAKSDCYMBB-PBDFLTHWSA-N","InChI=1S/C28H46O/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/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1","CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O",7430,"AN2","WaterND",-480738.96485,52080.5496016,-9.23068148334,{"v":9.12550971256e-05,"d":"9.13E-05"},"381.3519@7.41",0.00259342534563,381,7.41]
[8.4110584,"('nist', '1168941')",381,1843517.875,52,0.503531790826,"/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",1168941,"Dihydrotachysterol",null,4,381.3516,"positive","[M+H-H2O]+","HCD",49,"Thermo Finnigan Elite Orbitrap",null,"C28H46O",398.354866,"ILYCWAKSDCYMBB-PBDFLTHWSA-N","InChI=1S/C28H46O/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/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1","CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O",8134,"AN2","WaterND",-335666.363275,31696.9354566,-10.5898680248,{"v":4.17353210513e-05,"d":"4.17E-05"},"381.3522@7.29",0.0015511960475,381,7.29]
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[7.4017509,"('nist', '1168942')",381,3629363,55,0.521321360779,"/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",1168942,"Dihydrotachysterol",null,4,381.3516,"positive","[M+H-H2O]+","HCD",61,"Thermo Finnigan Elite Orbitrap",null,"C28H46O",398.354866,"ILYCWAKSDCYMBB-PBDFLTHWSA-N","InChI=1S/C28H46O/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/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1","CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O",3973,"AN2","WaterND",-568093.1914,231116.155649,-2.45804188722,0.0492501607809,"381.1339@4.65",0.156188800647,381,4.65]
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[8.4014018,"('nist', '1168939')",381,5840294.5,69,0.56426048322,"/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",1168939,"Dihydrotachysterol",null,4,381.3516,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C28H46O",398.354866,"ILYCWAKSDCYMBB-PBDFLTHWSA-N","InChI=1S/C28H46O/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/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1","CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O",7430,"AN2","WaterND",-480738.96485,52080.5496016,-9.23068148334,{"v":9.12550971256e-05,"d":"9.13E-05"},"381.3519@7.41",0.00259342534563,381,7.41]
[8.4110037,"('nist', '1168939')",381,4525998,70,0.559675536594,"/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",1168939,"Dihydrotachysterol",null,4,381.3516,"positive","[M+H-H2O]+","HCD",30,"Thermo Finnigan Elite Orbitrap",null,"C28H46O",398.354866,"ILYCWAKSDCYMBB-PBDFLTHWSA-N","InChI=1S/C28H46O/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/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1","CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O",8134,"AN2","WaterND",-335666.363275,31696.9354566,-10.5898680248,{"v":4.17353210513e-05,"d":"4.17E-05"},"381.3522@7.29",0.0015511960475,381,7.29]
[1.1306957,"('nist', '1063468')",157,3108444.75,3,0.715642735718,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1063468,"cis-Aconitic acid",null,2,157.0132,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C6H6O6",174.016438,"GTZCVFVGUGFEME-IWQZZHSRSA-N","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-","C(C(=CC(=O)O)C(=O)O)C(=O)O",3200,"AN2","WaterND",95473.41405,35706.7331439,2.67382103161,0.0368383616622,"157.0837@2.37",0.127807232422,157,2.37]
[1.1306957,"('nist', '1063472')",157,3108444.75,3,0.590044796054,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1063472,"cis-Aconitic acid",null,2,157.0132,"positive","[M+H-H2O]+","Q-TOF",23,"Agilent QTOF 6530",null,"C6H6O6",174.016438,"GTZCVFVGUGFEME-IWQZZHSRSA-N","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-","C(C(=CC(=O)O)C(=O)O)C(=O)O",1258,"AN2","WaterND",-2074720.18367,596137.557503,-3.48027088306,0.013138162902,"157.0134@1.82",0.0656316716543,157,1.82]
[1.1306957,"('nist', '1063467')",157,3108444.75,3,0.6515273447,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1063467,"cis-Aconitic acid",null,2,157.0132,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C6H6O6",174.016438,"GTZCVFVGUGFEME-IWQZZHSRSA-N","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-","C(C(=CC(=O)O)C(=O)O)C(=O)O",3200,"AN2","WaterND",95473.41405,35706.7331439,2.67382103161,0.0368383616622,"157.0837@2.37",0.127807232422,157,2.37]
[1.4809584,"('nist', '1063468')",157,1885432.125,3,0.610153382623,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1063468,"cis-Aconitic acid",null,2,157.0132,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C6H6O6",174.016438,"GTZCVFVGUGFEME-IWQZZHSRSA-N","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-","C(C(=CC(=O)O)C(=O)O)C(=O)O",1258,"AN2","WaterND",-2074720.18367,596137.557503,-3.48027088306,0.013138162902,"157.0134@1.82",0.0656316716543,157,1.82]
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[1.8547573,"('nist', '1063467')",157,1766169,3,0.802079012808,"/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",1063467,"cis-Aconitic acid",null,2,157.0132,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C6H6O6",174.016438,"GTZCVFVGUGFEME-IWQZZHSRSA-N","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-","C(C(=CC(=O)O)C(=O)O)C(=O)O",1258,"AN2","WaterND",-2074720.18367,596137.557503,-3.48027088306,0.013138162902,"157.0134@1.82",0.0656316716543,157,1.82]
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[1.9744873,"('nist', '1063471')",157,1292486.375,5,0.585747370066,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1063471,"cis-Aconitic acid",null,2,157.0132,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C6H6O6",174.016438,"GTZCVFVGUGFEME-IWQZZHSRSA-N","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-","C(C(=CC(=O)O)C(=O)O)C(=O)O",1258,"AN2","WaterND",-2074720.18367,596137.557503,-3.48027088306,0.013138162902,"157.0134@1.82",0.0656316716543,157,1.82]
[1.9744873,"('nist', '1063467')",157,1292486.375,3,0.739529613856,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1063467,"cis-Aconitic acid",null,2,157.0132,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C6H6O6",174.016438,"GTZCVFVGUGFEME-IWQZZHSRSA-N","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-","C(C(=CC(=O)O)C(=O)O)C(=O)O",3200,"AN2","WaterND",95473.41405,35706.7331439,2.67382103161,0.0368383616622,"157.0837@2.37",0.127807232422,157,2.37]
[1.067815,"('nist', '1063467')",157,1866789,3,0.859781556126,"/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",1063467,"cis-Aconitic acid",null,2,157.0132,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C6H6O6",174.016438,"GTZCVFVGUGFEME-IWQZZHSRSA-N","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-","C(C(=CC(=O)O)C(=O)O)C(=O)O",1258,"AN2","WaterND",-2074720.18367,596137.557503,-3.48027088306,0.013138162902,"157.0134@1.82",0.0656316716543,157,1.82]
[1.9357507,"('nist', '1063466')",157,970645.5,4,0.778332358894,"/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",1063466,"cis-Aconitic acid",null,2,157.0132,"positive","[M+H-H2O]+","Q-TOF",5,"Agilent QTOF 6530",null,"C6H6O6",174.016438,"GTZCVFVGUGFEME-IWQZZHSRSA-N","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-","C(C(=CC(=O)O)C(=O)O)C(=O)O",3200,"AN2","WaterND",95473.41405,35706.7331439,2.67382103161,0.0368383616622,"157.0837@2.37",0.127807232422,157,2.37]
[1.9357507,"('nist', '1063467')",157,970645.5,3,0.804895611846,"/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",1063467,"cis-Aconitic acid",null,2,157.0132,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C6H6O6",174.016438,"GTZCVFVGUGFEME-IWQZZHSRSA-N","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-","C(C(=CC(=O)O)C(=O)O)C(=O)O",1258,"AN2","WaterND",-2074720.18367,596137.557503,-3.48027088306,0.013138162902,"157.0134@1.82",0.0656316716543,157,1.82]
[1.5327586,"('nist', '1063468')",157,874462.25,3,0.747442946262,"/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",1063468,"cis-Aconitic acid",null,2,157.0132,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C6H6O6",174.016438,"GTZCVFVGUGFEME-IWQZZHSRSA-N","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-","C(C(=CC(=O)O)C(=O)O)C(=O)O",1258,"AN2","WaterND",-2074720.18367,596137.557503,-3.48027088306,0.013138162902,"157.0134@1.82",0.0656316716543,157,1.82]
[1.5327586,"('nist', '1063468')",157,874462.25,3,0.747442946262,"/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",1063468,"cis-Aconitic acid",null,2,157.0132,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C6H6O6",174.016438,"GTZCVFVGUGFEME-IWQZZHSRSA-N","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-","C(C(=CC(=O)O)C(=O)O)C(=O)O",3200,"AN2","WaterND",95473.41405,35706.7331439,2.67382103161,0.0368383616622,"157.0837@2.37",0.127807232422,157,2.37]
[1.7102708,"('nist', '1063471')",157,1165688,5,0.596371166717,"/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",1063471,"cis-Aconitic acid",null,2,157.0132,"positive","[M+H-H2O]+","Q-TOF",20,"Agilent QTOF 6530",null,"C6H6O6",174.016438,"GTZCVFVGUGFEME-IWQZZHSRSA-N","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-","C(C(=CC(=O)O)C(=O)O)C(=O)O",1258,"AN2","WaterND",-2074720.18367,596137.557503,-3.48027088306,0.013138162902,"157.0134@1.82",0.0656316716543,157,1.82]
[1.7102708,"('nist', '1063469')",157,1165688,4,0.722923715443,"/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",1063469,"cis-Aconitic acid",null,2,157.0132,"positive","[M+H-H2O]+","Q-TOF",15,"Agilent QTOF 6530",null,"C6H6O6",174.016438,"GTZCVFVGUGFEME-IWQZZHSRSA-N","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-","C(C(=CC(=O)O)C(=O)O)C(=O)O",3200,"AN2","WaterND",95473.41405,35706.7331439,2.67382103161,0.0368383616622,"157.0837@2.37",0.127807232422,157,2.37]
[1.8840358,"('nist', '1063465')",157,1849610,3,0.642937209718,"/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",1063465,"cis-Aconitic acid",null,2,157.0132,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C6H6O6",174.016438,"GTZCVFVGUGFEME-IWQZZHSRSA-N","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-","C(C(=CC(=O)O)C(=O)O)C(=O)O",1258,"AN2","WaterND",-2074720.18367,596137.557503,-3.48027088306,0.013138162902,"157.0134@1.82",0.0656316716543,157,1.82]
[2.0614048,"('nist', '1063468')",157,1181119.875,3,0.789067747604,"/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",1063468,"cis-Aconitic acid",null,2,157.0132,"positive","[M+H-H2O]+","Q-TOF",10,"Agilent QTOF 6530",null,"C6H6O6",174.016438,"GTZCVFVGUGFEME-IWQZZHSRSA-N","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-","C(C(=CC(=O)O)C(=O)O)C(=O)O",1258,"AN2","WaterND",-2074720.18367,596137.557503,-3.48027088306,0.013138162902,"157.0134@1.82",0.0656316716543,157,1.82]
[6.4948123,"('nist', '1105992')",326,1426798.125,11,0.603421534194,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1105992,"N-Oleoylethanolamine",null,3,326.3054,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H39NO2",325.29808,"BOWVQLFMWHZBEF-KTKRTIGZSA-N","InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-","CCCCCCCCC=CCCCCCCCC(=O)NCCO",7117,"AN2","WaterND",-255868.3086,91591.884656,-2.79356964387,0.0314292209745,"326.3058@7.33",0.114854408906,326,7.33]
[6.4766921,"('nist', '1105992')",326,3988769.5,13,0.63310627521,"/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",1105992,"N-Oleoylethanolamine",null,3,326.3054,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C20H39NO2",325.29808,"BOWVQLFMWHZBEF-KTKRTIGZSA-N","InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-","CCCCCCCCC=CCCCCCCCC(=O)NCCO",7117,"AN2","WaterND",-255868.3086,91591.884656,-2.79356964387,0.0314292209745,"326.3058@7.33",0.114854408906,326,7.33]
[7.3244903,"('nist', '1105991')",326,2975712.25,6,0.840460719023,"/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",1105991,"N-Oleoylethanolamine",null,3,326.3054,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C20H39NO2",325.29808,"BOWVQLFMWHZBEF-KTKRTIGZSA-N","InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-","CCCCCCCCC=CCCCCCCCC(=O)NCCO",7117,"AN2","WaterND",-255868.3086,91591.884656,-2.79356964387,0.0314292209745,"326.3058@7.33",0.114854408906,326,7.33]
[7.2851476,"('nist', '1105991')",326,4777231,6,0.871090094845,"/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",1105991,"N-Oleoylethanolamine",null,3,326.3054,"positive","[M+H]+","Q-TOF",10,"Agilent QTOF 6530",null,"C20H39NO2",325.29808,"BOWVQLFMWHZBEF-KTKRTIGZSA-N","InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-","CCCCCCCCC=CCCCCCCCC(=O)NCCO",7117,"AN2","WaterND",-255868.3086,91591.884656,-2.79356964387,0.0314292209745,"326.3058@7.33",0.114854408906,326,7.33]
[7.2860571,"('nist', '1106000')",326,4104229,20,0.512695873225,"/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",1106000,"N-Oleoylethanolamine",null,3,326.3054,"positive","[M+H]+","Q-TOF",35,"Agilent QTOF 6530",null,"C20H39NO2",325.29808,"BOWVQLFMWHZBEF-KTKRTIGZSA-N","InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-","CCCCCCCCC=CCCCCCCCC(=O)NCCO",7117,"AN2","WaterND",-255868.3086,91591.884656,-2.79356964387,0.0314292209745,"326.3058@7.33",0.114854408906,326,7.33]
[7.2860571,"('nist', '1105995')",326,4104229,23,0.5460772255,"/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",1105995,"N-Oleoylethanolamine",null,3,326.3054,"positive","[M+H]+","Q-TOF",23,"Agilent QTOF 6530",null,"C20H39NO2",325.29808,"BOWVQLFMWHZBEF-KTKRTIGZSA-N","InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-","CCCCCCCCC=CCCCCCCCC(=O)NCCO",7117,"AN2","WaterND",-255868.3086,91591.884656,-2.79356964387,0.0314292209745,"326.3058@7.33",0.114854408906,326,7.33]
[3.853139,"('nist', '1097729')",159,5748354,4,0.508497386542,"/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",1097729,"Val-Ala-Lys",null,2,159.1128,"positive","[M+2H]2+","Q-TOF",2,"Agilent QTOF 6530",null,"C14H28N4O4",316.211056,"RUCNAYOMFXRIKJ-UHFFFAOYSA-N","InChI=1S/C14H28N4O4/c1-8(2)11(16)13(20)17-9(3)12(19)18-10(14(21)22)6-4-5-7-15/h8-11H,4-7,15-16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)","CC(C)C(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)N",1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,159,2.28]
[4.8364809,"('nist', '1097729')",159,4184566,4,0.557148163336,"/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",1097729,"Val-Ala-Lys",null,2,159.1128,"positive","[M+2H]2+","Q-TOF",2,"Agilent QTOF 6530",null,"C14H28N4O4",316.211056,"RUCNAYOMFXRIKJ-UHFFFAOYSA-N","InChI=1S/C14H28N4O4/c1-8(2)11(16)13(20)17-9(3)12(19)18-10(14(21)22)6-4-5-7-15/h8-11H,4-7,15-16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)","CC(C)C(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)N",1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,159,2.28]
[6.8266342,"('nist', '1097729')",159,2838281.25,4,0.561090944503,"/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",1097729,"Val-Ala-Lys",null,2,159.1128,"positive","[M+2H]2+","Q-TOF",2,"Agilent QTOF 6530",null,"C14H28N4O4",316.211056,"RUCNAYOMFXRIKJ-UHFFFAOYSA-N","InChI=1S/C14H28N4O4/c1-8(2)11(16)13(20)17-9(3)12(19)18-10(14(21)22)6-4-5-7-15/h8-11H,4-7,15-16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)","CC(C)C(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)N",1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,159,2.28]
[7.7514573,"('nist', '1097729')",159,2749867,4,0.591079406589,"/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",1097729,"Val-Ala-Lys",null,2,159.1128,"positive","[M+2H]2+","Q-TOF",2,"Agilent QTOF 6530",null,"C14H28N4O4",316.211056,"RUCNAYOMFXRIKJ-UHFFFAOYSA-N","InChI=1S/C14H28N4O4/c1-8(2)11(16)13(20)17-9(3)12(19)18-10(14(21)22)6-4-5-7-15/h8-11H,4-7,15-16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)","CC(C)C(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)N",1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,159,2.28]
[9.4582704,"('nist', '1097730')",159,452644.5,4,0.547296649842,"/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",1097730,"Val-Ala-Lys",null,2,159.1128,"positive","[M+2H]2+","Q-TOF",3,"Agilent QTOF 6530",null,"C14H28N4O4",316.211056,"RUCNAYOMFXRIKJ-UHFFFAOYSA-N","InChI=1S/C14H28N4O4/c1-8(2)11(16)13(20)17-9(3)12(19)18-10(14(21)22)6-4-5-7-15/h8-11H,4-7,15-16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)","CC(C)C(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)N",1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,159,2.28]
[6.9360321,"('nist', '1097729')",159,1598892.75,4,0.532404891957,"/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",1097729,"Val-Ala-Lys",null,2,159.1128,"positive","[M+2H]2+","Q-TOF",2,"Agilent QTOF 6530",null,"C14H28N4O4",316.211056,"RUCNAYOMFXRIKJ-UHFFFAOYSA-N","InChI=1S/C14H28N4O4/c1-8(2)11(16)13(20)17-9(3)12(19)18-10(14(21)22)6-4-5-7-15/h8-11H,4-7,15-16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)","CC(C)C(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)N",1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,159,2.28]
[7.6793824,"('nist', '1097729')",159,2058063.25,4,0.52163917167,"/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",1097729,"Val-Ala-Lys",null,2,159.1128,"positive","[M+2H]2+","Q-TOF",2,"Agilent QTOF 6530",null,"C14H28N4O4",316.211056,"RUCNAYOMFXRIKJ-UHFFFAOYSA-N","InChI=1S/C14H28N4O4/c1-8(2)11(16)13(20)17-9(3)12(19)18-10(14(21)22)6-4-5-7-15/h8-11H,4-7,15-16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)","CC(C)C(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)N",1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,159,2.28]
[2.5965365,"('nist', '1186417')",174,12051335,9,0.650464016049,"/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",1186417,"5-Methoxytryptamine",null,4,174.0913,"positive","[M+H-NH3]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C11H14N2O",190.110613,"JTEJPPKMYBDEMY-UHFFFAOYSA-N","InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3","COC1=CC2=C(C=C1)NC=C2CCN",8819,"AN2","WaterND",-623559.293967,216685.898578,-2.87771053889,0.0281418401285,"174.0872@6.03",0.107408265588,174,6.03]
[2.5957219,"('nist', '1186419')",174,6383247,15,0.614959917147,"/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",1186419,"5-Methoxytryptamine",null,4,174.0913,"positive","[M+H-NH3]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C11H14N2O",190.110613,"JTEJPPKMYBDEMY-UHFFFAOYSA-N","InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3","COC1=CC2=C(C=C1)NC=C2CCN",4113,"AN2","WaterND",-2735397.4525,899792.97168,-3.04002980529,0.0228020020474,"174.1126@3.08",0.0937093853329,174,3.08]
[2.5957219,"('nist', '1177138')",174,6383247,7,0.771216605051,"/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",1177138,"Pyroquilon",null,4,174.0913,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C11H11NO",173.084064,"XRJLAOUDSILTFT-UHFFFAOYSA-N",null,null,8819,"AN2","WaterND",-623559.293967,216685.898578,-2.87771053889,0.0281418401285,"174.0872@6.03",0.107408265588,174,6.03]
[2.5945495,"('nist', '1186417')",174,3901548,11,0.833731135228,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1186417,"5-Methoxytryptamine",null,4,174.0913,"positive","[M+H-NH3]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C11H14N2O",190.110613,"JTEJPPKMYBDEMY-UHFFFAOYSA-N","InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3","COC1=CC2=C(C=C1)NC=C2CCN",4113,"AN2","WaterND",-2735397.4525,899792.97168,-3.04002980529,0.0228020020474,"174.1126@3.08",0.0937093853329,174,3.08]
[2.5945495,"('nist', '1177138')",174,3901548,7,0.759585257819,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1177138,"Pyroquilon",null,4,174.0913,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C11H11NO",173.084064,"XRJLAOUDSILTFT-UHFFFAOYSA-N",null,null,8819,"AN2","WaterND",-623559.293967,216685.898578,-2.87771053889,0.0281418401285,"174.0872@6.03",0.107408265588,174,6.03]
[2.54836,"('nist', '1186417')",174,8872491,11,0.775234294562,"/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",1186417,"5-Methoxytryptamine",null,4,174.0913,"positive","[M+H-NH3]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C11H14N2O",190.110613,"JTEJPPKMYBDEMY-UHFFFAOYSA-N","InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3","COC1=CC2=C(C=C1)NC=C2CCN",1705,"AN2","WaterND",-4153039.208,1293887.39588,-3.20973774166,0.0183730988612,"174.1269@2.21",0.0812322965954,174,2.21]
[2.54836,"('nist', '1177139')",174,8872491,10,0.531335535008,"/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",1177139,"Pyroquilon",null,4,174.0913,"positive","[M+H]+","HCD",27,"Thermo Finnigan Elite Orbitrap",null,"C11H11NO",173.084064,"XRJLAOUDSILTFT-UHFFFAOYSA-N",null,null,209,"AN2","WaterND",-104193687.75,29642048.074,-3.51506371928,0.0125937513099,"174.1318@2.25",0.0637317655864,174,2.25]
[6.1197635,"('nist', '1222246')",351,1821225.5,4,0.679973018043,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1222246,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",6,"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,"AN2","WaterND",-657745.01775,184447.675779,-3.56602497144,0.011840787558,"351.2532@6.15",0.0612378413783,351,6.15]
[6.1197635,"('nist', '1222246')",351,1821225.5,4,0.679973018043,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1222246,"15(R)-15-Methylprostaglandin F2.alpha.",null,4,351.253,"positive","[M+H-H2O]+","HCD",6,"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",12270,"AN2","WaterND",-14953.110595,1821.71688613,-8.20825162726,1.76376779222E-4,"351.2526@7.97",0.0040218047583,351,7.97]
[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,"AN2","WaterND",-657745.01775,184447.675779,-3.56602497144,0.011840787558,"351.2532@6.15",0.0612378413783,351,6.15]
[2.3618901,"('nist', '1066670')",169,4121050,5,0.533281449192,"/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",1066670,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",1840,"AN2","WaterND",-773733.996925,238091.299895,-3.24973653917,0.0174721141494,"169.0497@4.37",0.0783754250978,169,4.37]
[3.1267614,"('nist', '1228540')",169,4849606.5,3,0.519554395541,"/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",1228540,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",11,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",1840,"AN2","WaterND",-773733.996925,238091.299895,-3.24973653917,0.0174721141494,"169.0497@4.37",0.0783754250978,169,4.37]
[1.9835294,"('nist', '1066672')",169,1836284.75,6,0.593114532002,"/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",1066672,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",1840,"AN2","WaterND",-773733.996925,238091.299895,-3.24973653917,0.0174721141494,"169.0497@4.37",0.0783754250978,169,4.37]
[1.1485233,"('nist', '1228539')",169,427423.25,3,0.501243257449,"/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",1228539,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",8,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",1840,"AN2","WaterND",-773733.996925,238091.299895,-3.24973653917,0.0174721141494,"169.0497@4.37",0.0783754250978,169,4.37]
[2.6025644,"('nist', '1228541')",169,6305699,3,0.564889092129,"/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",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",1840,"AN2","WaterND",-773733.996925,238091.299895,-3.24973653917,0.0174721141494,"169.0497@4.37",0.0783754250978,169,4.37]
[1.8306011,"('nist', '1066671')",169,2156259,6,0.560192804165,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1066671,"Vanillic acid",null,2,169.0495,"positive","[M+H]+","Q-TOF",5,"Agilent QTOF 6530",null,"C8H8O4",168.042258,"WKOLLVMJNQIZCI-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)","COC1=C(C=CC(=C1)C(=O)O)O",1840,"AN2","WaterND",-773733.996925,238091.299895,-3.24973653917,0.0174721141494,"169.0497@4.37",0.0783754250978,169,4.37]
[2.496996,"('nist', '1228541')",169,5379249,3,0.54015621782,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",1840,"AN2","WaterND",-773733.996925,238091.299895,-3.24973653917,0.0174721141494,"169.0497@4.37",0.0783754250978,169,4.37]
[2.5190934,"('nist', '1228541')",169,7529868.5,4,0.579324315303,"/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",1228541,"Gallacetophenone",null,4,169.0495,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C8H8O4",168.042258,"XIROXSOOOAZHLL-UHFFFAOYSA-N","InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3","CC(=O)C1=C(C(=C(C=C1)O)O)O",1840,"AN2","WaterND",-773733.996925,238091.299895,-3.24973653917,0.0174721141494,"169.0497@4.37",0.0783754250978,169,4.37]
[4.6816515,"('nist', '1157410')",217,3135182.25,7,0.554696214264,"/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",1157410,"7-Allyloxy-4-methylcoumarin",null,4,217.0859,"positive","[M+H]+","HCD",4,"Thermo Finnigan Elite Orbitrap",null,"C13H12O3",216.078644,"GLCBOQQZRISLFQ-UHFFFAOYSA-N","InChI=1S/C13H12O3/c1-3-6-15-10-4-5-11-9(2)7-13(14)16-12(11)8-10/h3-5,7-8H,1,6H2,2H3","CC1=CC(=O)OC2=C1C=CC(=C2)OCC=C",5610,"AN2","WaterND",17321324.5549,7051994.67674,2.45623052042,0.0493713829872,"217.0974@2.25",0.156479492211,217,2.25]
[2.6387805,"('mona', 'EQ333303')",302,3095879.75,5,0.685290579333,"/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","EQ333303","Dihydrocodeine","[[58.0652, 67.0543, 83.0493, 137.0598, 143.0493, 151.0756, 157.0649, 157.1012, 158.0727, 161.0596, 163.0754, 165.0698, 167.0856, 169.0647, 171.0805, 173.0963, 175.0756, 177.0911, 179.0705, 181.0649, 183.0806, 184.0885, 185.06, 185.0962, 186.0678, 187.0753, 189.0912, 192.1022, 193.0647, 194.0725, 195.0805, 196.0884, 197.0961, 198.0677, 199.0754, 199.1117, 201.091, 203.1065, 209.0963, 211.0755, 212.0828, 213.0911, 215.1069, 217.1105, 217.1225, 221.0964, 225.0911, 227.1068, 229.0863, 241.1225, 243.1018, 245.1174, 253.1228, 256.1095, 269.1413, 271.1328, 274.1435, 284.1647, 287.1519, 302.1752], [0.384322, 0.223169, 0.174726, 1.285778, 0.492357, 0.156421, 0.50908, 0.203682, 0.192453, 0.739828, 0.754047, 0.17758, 0.77197, 0.346495, 1.164937, 1.00202, 0.637431, 0.393181, 0.20842, 0.581026, 2.742868, 0.230381, 0.233529, 1.858414, 0.309915, 1.039318, 2.806498, 0.250904, 0.208534, 0.182145, 5.133031, 0.549511, 0.4149, 0.163997, 15.108976, 2.158457, 13.893524, 0.335923, 0.793004, 1.04923, 0.391107, 3.342151, 0.677694, 0.176065, 3.381568, 0.461189, 1.127008, 11.242542, 0.198734, 0.514767, 4.905894, 15.407686, 0.755588, 0.155352, 0.689066, 0.265758, 0.315979, 1.675615, 0.287157, 100.0]]",4,302.1751,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C18H23NO3",301.167793596,"RBOXVHNMENFORY-DNJOTXNNSA-N","InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1","[H]OC1([H])C([H])([H])C([H])([H])C2([H])C3([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C42C5=C(OC14[H])C(OC([H])([H])[H])=C([H])C([H])=C5C3([H])[H]",2537,"AN2","WaterND",-1860319.93595,516972.213582,-3.59849115112,0.01138711887,"302.1716@2.61",0.0594989726786,302,2.61]
[2.6810834,"('nist', '1220337')",411,9482509,3,0.787124120551,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1220337,"Secologanin",null,4,411.1262,"positive","[M+Na]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C17H24O10",388.136948,"CSKKDSFETGLMSB-DMRIHPSCSA-N","InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8?,9?,11-,12-,13+,14-,16+,17+/m1/s1","COC(=O)C1=COC(C(C1CC=O)C=C)OC2C(C(C(C(O2)CO)O)O)O",6229,"AN2","WaterND",712853.65985,270246.440565,2.63779111525,0.0386544841484,"411.1999@3.15",0.132082712404,411,3.15]
[2.6126912,"('nist', '1220337')",411,14105880,3,0.735183150568,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1220337,"Secologanin",null,4,411.1262,"positive","[M+Na]+","HCD",20,"Thermo Finnigan Velos Orbitrap",null,"C17H24O10",388.136948,"CSKKDSFETGLMSB-DMRIHPSCSA-N","InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8?,9?,11-,12-,13+,14-,16+,17+/m1/s1","COC(=O)C1=COC(C(C1CC=O)C=C)OC2C(C(C(C(O2)CO)O)O)O",6229,"AN2","WaterND",712853.65985,270246.440565,2.63779111525,0.0386544841484,"411.1999@3.15",0.132082712404,411,3.15]
[2.7884686,"('nist', '1220338')",411,3757036.75,3,0.588956060087,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1220338,"Secologanin",null,4,411.1262,"positive","[M+Na]+","HCD",28,"Thermo Finnigan Velos Orbitrap",null,"C17H24O10",388.136948,"CSKKDSFETGLMSB-DMRIHPSCSA-N","InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8?,9?,11-,12-,13+,14-,16+,17+/m1/s1","COC(=O)C1=COC(C(C1CC=O)C=C)OC2C(C(C(C(O2)CO)O)O)O",6229,"AN2","WaterND",712853.65985,270246.440565,2.63779111525,0.0386544841484,"411.1999@3.15",0.132082712404,411,3.15]
[2.2344534,"('metatlas', 'dd0233a19fe741c9aa3dfdfba356b88d')",132,2711861.5,6,0.508130701203,"/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","metatlas","dd0233a19fe741c9aa3dfdfba356b88d","l-isoleucine","[[53.1997, 58.0659, 58.3278, 67.9673, 69.0707, 69.987, 74.0882, 80.9538, 86.0971, 87.1004, 90.6052, 94.5782, 103.055, 114.878, 120.844, 123.931, 125.585, 132.102], [1841.98, 1867.08, 1749.56, 1978.15, 53737.6, 2161.92, 1717.07, 1926.45, 580540.0, 21792.3, 1947.1, 2134.16, 3875.6, 2338.24, 2095.93, 2045.53, 2350.61, 15201.1]]",4,132.102,"positive",null,"cid",0,null,null,"C6H13NO2",131.094628656,"AGPKZVBTJJNPAG-WHFBIAKZSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",null,2746,"AN2","WaterND",-598841.4595,199824.682831,-2.99683428001,0.0241065006985,"132.1021@3.14",0.0970926187827,132,3.14]
[1.0840631,"('nist', '1188559')",132,971367.25,3,0.563100324293,"/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",1188559,"L-Isoleucine",null,4,132.1019,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2",131.094628,"AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","CCC(C)C(C(=O)[O-])[NH3+]",1661,"AN2","WaterND",-1137174.39062,344825.037023,-3.29783011246,0.016452321916,"132.1021@2.35",0.0755481046831,132,2.35]
[1.0840631,"('nist', '1188555')",132,971367.25,3,0.629328841197,"/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",1188555,"L-Isoleucine",null,4,132.1019,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2",131.094628,"AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","CCC(C)C(C(=O)[O-])[NH3+]",2746,"AN2","WaterND",-598841.4595,199824.682831,-2.99683428001,0.0241065006985,"132.1021@3.14",0.0970926187827,132,3.14]
[1.0840631,"('metatlas', 'a95ea83e819246da8cfdbea92a641f94')",132,971367.25,4,0.60357923047,"/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","metatlas","a95ea83e819246da8cfdbea92a641f94","L-Norleucine","[[52.9132, 53.9553, 59.2875, 59.702, 69.0708, 86.0972, 87.0951, 87.1004, 108.5, 112.235, 129.305, 132.102], [3900.74, 3582.72, 3552.06, 3946.27, 151035.0, 4236450.0, 8567.77, 147192.0, 4662.17, 4573.49, 4070.92, 75282.1]]",4,132.102,"positive",null,"cid",0,null,null,"C6H13NO2",131.094628656,"LRQKBLKVPFOOQJ-YFKPBYRVSA-N","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",null,1661,"AN2","WaterND",-1137174.39062,344825.037023,-3.29783011246,0.016452321916,"132.1021@2.35",0.0755481046831,132,2.35]
[2.2658277,"('nist', '1188559')",132,2000634.25,3,0.500338535314,"/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",1188559,"L-Isoleucine",null,4,132.1019,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2",131.094628,"AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","CCC(C)C(C(=O)[O-])[NH3+]",1661,"AN2","WaterND",-1137174.39062,344825.037023,-3.29783011246,0.016452321916,"132.1021@2.35",0.0755481046831,132,2.35]
[2.2658277,"('nist', '1188557')",132,2000634.25,3,0.508233334701,"/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",1188557,"L-Isoleucine",null,4,132.1019,"positive","[M+H]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C6H13NO2",131.094628,"AGPKZVBTJJNPAG-UHFFFAOYSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)","CCC(C)C(C(=O)[O-])[NH3+]",2746,"AN2","WaterND",-598841.4595,199824.682831,-2.99683428001,0.0241065006985,"132.1021@3.14",0.0970926187827,132,3.14]
[2.2658277,"('metatlas', '4d60ac06c206441e88226f9d8f1f124e')",132,2000634.25,4,0.515921717958,"/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","metatlas","4d60ac06c206441e88226f9d8f1f124e","isoleucine","[[51.0053, 51.6623, 54.0121, 54.328, 55.2777, 58.0977, 58.9816, 69.071, 86.0974, 87.1008, 121.602, 132.103], [2034.43, 2228.71, 2164.29, 2066.56, 2245.5, 2105.72, 2254.36, 41822.8, 433756.0, 22292.9, 2518.69, 5459.25]]",4,132.102,"positive",null,"cid",0,null,null,"C6H13NO2",131.094628656,"AGPKZVBTJJNPAG-WHFBIAKZSA-N","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",null,1661,"AN2","WaterND",-1137174.39062,344825.037023,-3.29783011246,0.016452321916,"132.1021@2.35",0.0755481046831,132,2.35]
[3.3170493,"('mona', 'ET160202')",247,3101521,4,0.587523511097,"/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","ET160202","PRI_247.1079_16.2","[[59.049, 174.0787, 175.0864, 189.0654, 201.102, 203.1184, 205.0971, 229.0974, 247.1076], [0.125271, 9.535805, 1.806128, 0.146429, 100.0, 0.234315, 0.422944, 1.421412, 46.623709]]",4,247.1077,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C13H14N2O3",246.100442308,"KCYRVQQKJYMPAM-UHFFFAOYSA-N","InChI=1S/C13H14N2O3/c1-8(13(16)17)15-11-7-10(18-2)6-9-4-3-5-14-12(9)11/h3-8,15H,1-2H3,(H,16,17)","[H]OC(=O)C([H])(N([H])C1=C([H])C(OC([H])([H])[H])=C([H])C2=C([H])C([H])=C([H])N=C21)C([H])([H])[H]",6738,"AN2","WaterND",-434517.1211,143268.852059,-3.03287919779,0.0230125461048,"247.0967@5.42",0.0942982404183,247,5.42]
[3.3170493,"('mona', 'ET160201')",247,3101521,3,0.501712237083,"/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","ET160201","PRI_247.1079_16.2","[[174.0784, 175.0863, 189.0655, 201.1021, 229.0972, 247.1075], [1.471406, 0.44339, 0.200107, 27.351032, 1.209318, 100.0]]",4,247.1077,"positive","[M+H]+","HCD","15 (nominal)",null,"LC-ESI-QFT","C13H14N2O3",246.100442308,"KCYRVQQKJYMPAM-UHFFFAOYSA-N","InChI=1S/C13H14N2O3/c1-8(13(16)17)15-11-7-10(18-2)6-9-4-3-5-14-12(9)11/h3-8,15H,1-2H3,(H,16,17)","[H]OC(=O)C([H])(N([H])C1=C([H])C(OC([H])([H])[H])=C([H])C2=C([H])C([H])=C([H])N=C21)C([H])([H])[H]",9526,"AN2","WaterND",656096.058612,254646.742004,2.57649500422,0.0419667620871,"246.5988@4.23",0.139873201327,247,4.23]
[3.5158572,"('nist', '1143723')",194,4402073,5,0.518694376961,"/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",1143723,"Methyldopa",null,4,194.0812,"positive","[M+H-H2O]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C10H13NO4",211.084458,"CJCSPKMFHVPWAR-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)","CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N",10901,"AN2","WaterND",-219999.971718,85362.1614968,-2.57725399474,0.0419239523357,"194.0798@2.73",0.139770498602,194,2.73]
[4.0173544,"('nist', '1127594')",194,9752682,6,0.510967476111,"/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",1127594,"Hippuric acid, methyl ester",null,4,194.0812,"positive","[M+H]+","HCD",1,"Thermo Finnigan Elite Orbitrap",null,"C10H11NO3",193.073894,"XTKVNQKOTKPCKM-UHFFFAOYSA-N","InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)","COC(=O)CNC(=O)C1=CC=CC=C1",455,"AN2","WaterND",-163116575.618,46153088.5152,-3.53425048822,0.0123042228037,"194.0451@2.86",0.0628534871145,194,2.86]
[4.0173544,"('nist', '1143721')",194,9752682,3,0.800582976626,"/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",1143721,"Methyldopa",null,4,194.0812,"positive","[M+H-H2O]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C10H13NO4",211.084458,"CJCSPKMFHVPWAR-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)","CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N",455,"AN2","WaterND",-163116575.618,46153088.5152,-3.53425048822,0.0123042228037,"194.0451@2.86",0.0628534871145,194,2.86]
[4.0173544,"('nist', '1127595')",194,9752682,6,0.554665613708,"/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",1127595,"Hippuric acid, methyl ester",null,4,194.0812,"positive","[M+H]+","HCD",3,"Thermo Finnigan Elite Orbitrap",null,"C10H11NO3",193.073894,"XTKVNQKOTKPCKM-UHFFFAOYSA-N","InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)","COC(=O)CNC(=O)C1=CC=CC=C1",10901,"AN2","WaterND",-219999.971718,85362.1614968,-2.57725399474,0.0419239523357,"194.0798@2.73",0.139770498602,194,2.73]
[4.0257809,"('nist', '1073285')",194,16091132,3,0.527783725881,"/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",1073285,"Hippuric acid, methyl ester",null,2,194.0812,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H11NO3",193.073894,"XTKVNQKOTKPCKM-UHFFFAOYSA-N","InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)","COC(=O)CNC(=O)C1=CC=CC=C1",455,"AN2","WaterND",-163116575.618,46153088.5152,-3.53425048822,0.0123042228037,"194.0451@2.86",0.0628534871145,194,2.86]
[4.0257809,"('nist', '1112490')",194,16091132,4,0.565608973356,"/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",1112490,"6-Maleimidocaproic acid",null,3,194.0812,"positive","[M+H-H2O]+","Q-TOF",3,"Agilent QTOF 6530",null,"C10H13NO4",211.084458,"WOJKKJKETHYEAC-UHFFFAOYSA-N","InChI=1S/C10H13NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,14,15)","C1=CC(=O)N(C1=O)CCCCCC(=O)O",10901,"AN2","WaterND",-219999.971718,85362.1614968,-2.57725399474,0.0419239523357,"194.0798@2.73",0.139770498602,194,2.73]
[4.9997143,"('nist', '1152948')",223,3133133.5,6,0.67934800493,"/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",1152948,"Cyclotrisiloxane, hexamethyl-",null,4,223.0637,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H18O3Si3",222.056374,"HTDJPCNNEPUOOQ-UHFFFAOYSA-N","InChI=1S/C6H18O3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h1-6H3","C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C",9221,"AN2","WaterND",-57967.85745,13102.5887377,-4.4241530136,0.00445100313515,"223.0605@3.41",0.0326080405726,223,3.41]
[4.9985708,"('nist', '1152949')",223,4690008.5,6,0.802624647815,"/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",1152949,"Cyclotrisiloxane, hexamethyl-",null,4,223.0637,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C6H18O3Si3",222.056374,"HTDJPCNNEPUOOQ-UHFFFAOYSA-N","InChI=1S/C6H18O3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h1-6H3","C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C",9221,"AN2","WaterND",-57967.85745,13102.5887377,-4.4241530136,0.00445100313515,"223.0605@3.41",0.0326080405726,223,3.41]
[4.9985708,"('nist', '1152951')",223,4690008.5,6,0.737411266441,"/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",1152951,"Cyclotrisiloxane, hexamethyl-",null,4,223.0637,"positive","[M+H]+","HCD",26,"Thermo Finnigan Elite Orbitrap",null,"C6H18O3Si3",222.056374,"HTDJPCNNEPUOOQ-UHFFFAOYSA-N","InChI=1S/C6H18O3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h1-6H3","C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C",9221,"AN2","WaterND",-57967.85745,13102.5887377,-4.4241530136,0.00445100313515,"223.0605@3.41",0.0326080405726,223,3.41]
[3.505141,"('mona', 'SM844801')",223,52203024,17,0.810075791393,"/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","SM844801","Acetamiprid","[[56.0497, 63.0231, 72.9839, 73.0761, 81.0335, 90.0338, 91.0417, 98.9996, 126.0105, 144.021, 146.0712, 155.0371, 168.0321, 181.0526, 182.0482, 187.0979, 196.0636, 206.048, 223.0745], [35.91206, 0.155595, 0.268792, 0.157989, 0.176301, 2.902771, 0.264741, 1.054476, 100.0, 0.947882, 0.222616, 0.304454, 0.153443, 1.20609, 0.347222, 1.941278, 1.018974, 0.923784, 59.553835]]",4,223.0745,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C10H11ClN4",222.067224032,"WCXDHFDTOYPNIE-UHFFFAOYSA-N","InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3","[H]C=1N=C(Cl)C([H])=C([H])C1C([H])([H])N(C(=NC#N)C([H])([H])[H])C([H])([H])[H]",9221,"AN2","WaterND",-57967.85745,13102.5887377,-4.4241530136,0.00445100313515,"223.0605@3.41",0.0326080405726,223,3.41]
[4.9911841,"('nist', '1152952')",223,1953966,9,0.592253451436,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1152952,"Cyclotrisiloxane, hexamethyl-",null,4,223.0637,"positive","[M+H]+","HCD",33,"Thermo Finnigan Elite Orbitrap",null,"C6H18O3Si3",222.056374,"HTDJPCNNEPUOOQ-UHFFFAOYSA-N","InChI=1S/C6H18O3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h1-6H3","C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C",9221,"AN2","WaterND",-57967.85745,13102.5887377,-4.4241530136,0.00445100313515,"223.0605@3.41",0.0326080405726,223,3.41]
[4.997694,"('nist', '1152948')",223,2128813.25,5,0.684866730729,"/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","nist",1152948,"Cyclotrisiloxane, hexamethyl-",null,4,223.0637,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H18O3Si3",222.056374,"HTDJPCNNEPUOOQ-UHFFFAOYSA-N","InChI=1S/C6H18O3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h1-6H3","C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C",9221,"AN2","WaterND",-57967.85745,13102.5887377,-4.4241530136,0.00445100313515,"223.0605@3.41",0.0326080405726,223,3.41]
[4.9941331,"('nist', '1152948')",223,1955568.625,5,0.672297686437,"/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","nist",1152948,"Cyclotrisiloxane, hexamethyl-",null,4,223.0637,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C6H18O3Si3",222.056374,"HTDJPCNNEPUOOQ-UHFFFAOYSA-N","InChI=1S/C6H18O3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h1-6H3","C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C",9221,"AN2","WaterND",-57967.85745,13102.5887377,-4.4241530136,0.00445100313515,"223.0605@3.41",0.0326080405726,223,3.41]
[4.9941331,"('nist', '1152950')",223,1955568.625,7,0.643381500025,"/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","nist",1152950,"Cyclotrisiloxane, hexamethyl-",null,4,223.0637,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C6H18O3Si3",222.056374,"HTDJPCNNEPUOOQ-UHFFFAOYSA-N","InChI=1S/C6H18O3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h1-6H3","C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C",9221,"AN2","WaterND",-57967.85745,13102.5887377,-4.4241530136,0.00445100313515,"223.0605@3.41",0.0326080405726,223,3.41]
[3.1477823,"('nist', '1164508')",321,3662962.75,4,0.81445356234,"/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",1164508,"Bavachinin",null,4,321.1485,"positive","[M+H-H2O]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C21H22O4",338.15181,"VOCGSQHKPZSIKB-UHFFFAOYSA-N","InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3","CC(=CCC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC=C(C=C3)O)OC)C",8069,"AN2","WaterND",-244842.752925,97358.8623006,-2.51484813133,0.0456034216626,"321.1462@3.12",0.148448405982,321,3.12]
[4.0690576,"('nist', '1112559')",167,4579756,5,0.56566429317,"/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",1112559,"3,4-Dihydroxymandelic acid",null,3,167.0339,"positive","[M+H-H2O]+","Q-TOF",7,"Agilent QTOF 6530",null,"C8H8O5",184.037173,"RGHMISIYKIHAJW-UHFFFAOYSA-N","InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)","C1=CC(=C(C=C1C(C(=O)O)O)O)O",11841,"AN2","WaterND",-66306.227055,13378.1266296,-4.95631629829,0.00256168242069,"167.0338@8.45",0.0230830841445,167,8.45]
[4.0690576,"('nist', '1112557')",167,4579756,6,0.595031535755,"/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",1112557,"3,4-Dihydroxymandelic acid",null,3,167.0339,"positive","[M+H-H2O]+","Q-TOF",4,"Agilent QTOF 6530",null,"C8H8O5",184.037173,"RGHMISIYKIHAJW-UHFFFAOYSA-N","InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)","C1=CC(=C(C=C1C(C(=O)O)O)O)O",11841,"AN2","WaterND",-66306.227055,13378.1266296,-4.95631629829,0.00256168242069,"167.0338@8.45",0.0230830841445,167,8.45]
[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,"AN2","WaterND",-66306.227055,13378.1266296,-4.95631629829,0.00256168242069,"167.0338@8.45",0.0230830841445,167,8.45]
[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,"AN2","WaterND",-66306.227055,13378.1266296,-4.95631629829,0.00256168242069,"167.0338@8.45",0.0230830841445,167,8.45]
[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,"AN2","WaterND",-66306.227055,13378.1266296,-4.95631629829,0.00256168242069,"167.0338@8.45",0.0230830841445,167,8.45]
[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,"AN2","WaterND",-66306.227055,13378.1266296,-4.95631629829,0.00256168242069,"167.0338@8.45",0.0230830841445,167,8.45]
[5.8700843,"('nist', '1198402')",149,1417786.5,7,0.506872905489,"/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",1198402,"3-Phenoxypropionic acid",null,4,149.0597,"positive","[M+H-H2O]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C9H10O3",166.062994,"BUSOTUQRURCMCM-UHFFFAOYSA-N","InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)","C1=CC=C(C=C1)OCCC(=O)O",4326,"AN2","WaterND",-658366.40035,211125.581056,-3.11836394745,0.0206278417151,"149.0473@2.87",0.0876105442627,149,2.87]
[5.8700843,"('nist', '1198399')",149,1417786.5,4,0.536007938644,"/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",1198399,"3-Phenoxypropionic acid",null,4,149.0597,"positive","[M+H-H2O]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C9H10O3",166.062994,"BUSOTUQRURCMCM-UHFFFAOYSA-N","InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)","C1=CC=C(C=C1)OCCC(=O)O",7339,"AN2","WaterND",-412977.027325,158219.190709,-2.61015762673,0.0401119398463,"149.0598@4.41",0.135709733766,149,4.41]
[3.6071587,"('nist', '1158157')",214,8099546,6,0.614671470862,"/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",1158157,"3-Cyano-4-ethyl-6-methylcoumarin",null,4,214.0863,"positive","[M+H]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"IERFIFFZNPLCNQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c1-3-9-10-6-8(2)4-5-12(10)16-13(15)11(9)7-14/h4-6H,3H2,1-2H3","CCC1=C(C(=O)OC2=C1C=C(C=C2)C)C#N",10636,"AN2","WaterND",135725.73144,47912.5970409,2.83277759551,0.0298486618617,"214.1073@2.40",0.11140186035,214,2.4]
[3.6071587,"('nist', '1158155')",214,8099546,6,0.679480361312,"/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",1158155,"3-Cyano-4-ethyl-6-methylcoumarin",null,4,214.0863,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"IERFIFFZNPLCNQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c1-3-9-10-6-8(2)4-5-12(10)16-13(15)11(9)7-14/h4-6H,3H2,1-2H3","CCC1=C(C(=O)OC2=C1C=C(C=C2)C)C#N",12221,"AN2","WaterND",-60744.73755,17084.5393702,-3.55553850378,0.0119915651564,"214.0335@3.54",0.0617115516737,214,3.54]
[3.9766148,"('nist', '1158158')",214,13140501,9,0.6441906109,"/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",1158158,"3-Cyano-4-ethyl-6-methylcoumarin",null,4,214.0863,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"IERFIFFZNPLCNQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c1-3-9-10-6-8(2)4-5-12(10)16-13(15)11(9)7-14/h4-6H,3H2,1-2H3","CCC1=C(C(=O)OC2=C1C=C(C=C2)C)C#N",10636,"AN2","WaterND",135725.73144,47912.5970409,2.83277759551,0.0298486618617,"214.1073@2.40",0.11140186035,214,2.4]
[3.9766148,"('nist', '1158156')",214,13140501,8,0.728989317304,"/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",1158156,"3-Cyano-4-ethyl-6-methylcoumarin",null,4,214.0863,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"IERFIFFZNPLCNQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c1-3-9-10-6-8(2)4-5-12(10)16-13(15)11(9)7-14/h4-6H,3H2,1-2H3","CCC1=C(C(=O)OC2=C1C=C(C=C2)C)C#N",6147,"AN2","WaterND",-468135.687475,125758.94404,-3.72248424198,0.00982348506544,"214.0596@2.86",0.0537891202925,214,2.86]
[4.5826756,"('nist', '1158158')",214,12046054,5,0.624881210085,"/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",1158158,"3-Cyano-4-ethyl-6-methylcoumarin",null,4,214.0863,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"IERFIFFZNPLCNQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c1-3-9-10-6-8(2)4-5-12(10)16-13(15)11(9)7-14/h4-6H,3H2,1-2H3","CCC1=C(C(=O)OC2=C1C=C(C=C2)C)C#N",9329,"AN2","WaterND",449823.750965,177683.18625,2.53160560916,0.0445829781856,"214.0859@3.17",0.146044661743,214,3.17]
[4.5826756,"('nist', '1158156')",214,12046054,4,0.733270356204,"/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",1158156,"3-Cyano-4-ethyl-6-methylcoumarin",null,4,214.0863,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"IERFIFFZNPLCNQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c1-3-9-10-6-8(2)4-5-12(10)16-13(15)11(9)7-14/h4-6H,3H2,1-2H3","CCC1=C(C(=O)OC2=C1C=C(C=C2)C)C#N",6147,"AN2","WaterND",-468135.687475,125758.94404,-3.72248424198,0.00982348506544,"214.0596@2.86",0.0537891202925,214,2.86]
[3.5990824,"('nist', '1158157')",214,7382820.5,11,0.564061034785,"/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",1158157,"3-Cyano-4-ethyl-6-methylcoumarin",null,4,214.0863,"positive","[M+H]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"IERFIFFZNPLCNQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c1-3-9-10-6-8(2)4-5-12(10)16-13(15)11(9)7-14/h4-6H,3H2,1-2H3","CCC1=C(C(=O)OC2=C1C=C(C=C2)C)C#N",9329,"AN2","WaterND",449823.750965,177683.18625,2.53160560916,0.0445829781856,"214.0859@3.17",0.146044661743,214,3.17]
[3.5990824,"('nist', '1158154')",214,7382820.5,11,0.607238180831,"/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",1158154,"3-Cyano-4-ethyl-6-methylcoumarin",null,4,214.0863,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"IERFIFFZNPLCNQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c1-3-9-10-6-8(2)4-5-12(10)16-13(15)11(9)7-14/h4-6H,3H2,1-2H3","CCC1=C(C(=O)OC2=C1C=C(C=C2)C)C#N",6147,"AN2","WaterND",-468135.687475,125758.94404,-3.72248424198,0.00982348506544,"214.0596@2.86",0.0537891202925,214,2.86]
[3.5990824,"('nist', '1158156')",214,7382820.5,11,0.59048741613,"/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",1158156,"3-Cyano-4-ethyl-6-methylcoumarin",null,4,214.0863,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"IERFIFFZNPLCNQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c1-3-9-10-6-8(2)4-5-12(10)16-13(15)11(9)7-14/h4-6H,3H2,1-2H3","CCC1=C(C(=O)OC2=C1C=C(C=C2)C)C#N",9329,"AN2","WaterND",449823.750965,177683.18625,2.53160560916,0.0445829781856,"214.0859@3.17",0.146044661743,214,3.17]
[3.5990824,"('nist', '1189758')",214,7382820.5,4,0.63031081769,"/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",1189758,"Benzyl nicotinate",null,4,214.0863,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"KVYGGMBOZFWZBQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2","C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2",12221,"AN2","WaterND",-60744.73755,17084.5393702,-3.55553850378,0.0119915651564,"214.0335@3.54",0.0617115516737,214,3.54]
[3.5990824,"('nist', '1189759')",214,7382820.5,4,0.612714074354,"/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",1189759,"Benzyl nicotinate",null,4,214.0863,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"KVYGGMBOZFWZBQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2","C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2",10636,"AN2","WaterND",135725.73144,47912.5970409,2.83277759551,0.0298486618617,"214.1073@2.40",0.11140186035,214,2.4]
[3.9834393,"('nist', '1158154')",214,20891426,12,0.589255610466,"/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",1158154,"3-Cyano-4-ethyl-6-methylcoumarin",null,4,214.0863,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"IERFIFFZNPLCNQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c1-3-9-10-6-8(2)4-5-12(10)16-13(15)11(9)7-14/h4-6H,3H2,1-2H3","CCC1=C(C(=O)OC2=C1C=C(C=C2)C)C#N",12221,"AN2","WaterND",-60744.73755,17084.5393702,-3.55553850378,0.0119915651564,"214.0335@3.54",0.0617115516737,214,3.54]
[4.5743291,"('nist', '1189763')",214,8176033.5,3,0.513087255673,"/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",1189763,"Benzyl nicotinate",null,4,214.0863,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"KVYGGMBOZFWZBQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2","C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2",6147,"AN2","WaterND",-468135.687475,125758.94404,-3.72248424198,0.00982348506544,"214.0596@2.86",0.0537891202925,214,2.86]
[4.5743291,"('nist', '1158158')",214,8176033.5,12,0.530994510266,"/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",1158158,"3-Cyano-4-ethyl-6-methylcoumarin",null,4,214.0863,"positive","[M+H]+","HCD",21,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"IERFIFFZNPLCNQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c1-3-9-10-6-8(2)4-5-12(10)16-13(15)11(9)7-14/h4-6H,3H2,1-2H3","CCC1=C(C(=O)OC2=C1C=C(C=C2)C)C#N",9329,"AN2","WaterND",449823.750965,177683.18625,2.53160560916,0.0445829781856,"214.0859@3.17",0.146044661743,214,3.17]
[4.5743291,"('nist', '1189756')",214,8176033.5,3,0.76735191554,"/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",1189756,"Benzyl nicotinate",null,4,214.0863,"positive","[M+H]+","HCD",6,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"KVYGGMBOZFWZBQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2","C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2",12221,"AN2","WaterND",-60744.73755,17084.5393702,-3.55553850378,0.0119915651564,"214.0335@3.54",0.0617115516737,214,3.54]
[4.5743291,"('nist', '1189762')",214,8176033.5,3,0.664016067287,"/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",1189762,"Benzyl nicotinate",null,4,214.0863,"positive","[M+H]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"KVYGGMBOZFWZBQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2","C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2",10636,"AN2","WaterND",135725.73144,47912.5970409,2.83277759551,0.0298486618617,"214.1073@2.40",0.11140186035,214,2.4]
[4.5743291,"('nist', '1189759')",214,8176033.5,3,0.741988132368,"/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",1189759,"Benzyl nicotinate",null,4,214.0863,"positive","[M+H]+","HCD",12,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"KVYGGMBOZFWZBQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2","C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2",12221,"AN2","WaterND",-60744.73755,17084.5393702,-3.55553850378,0.0119915651564,"214.0335@3.54",0.0617115516737,214,3.54]
[4.5743291,"('nist', '1158155')",214,8176033.5,11,0.671674000552,"/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",1158155,"3-Cyano-4-ethyl-6-methylcoumarin",null,4,214.0863,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C13H11NO2",213.078979,"IERFIFFZNPLCNQ-UHFFFAOYSA-N","InChI=1S/C13H11NO2/c1-3-9-10-6-8(2)4-5-12(10)16-13(15)11(9)7-14/h4-6H,3H2,1-2H3","CCC1=C(C(=O)OC2=C1C=C(C=C2)C)C#N",10636,"AN2","WaterND",135725.73144,47912.5970409,2.83277759551,0.0298486618617,"214.1073@2.40",0.11140186035,214,2.4]
[3.9439084,"('nist', '1114967')",211,2675485.25,48,0.547591264565,"/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",1114967,"Jasmonic acid",null,3,211.1329,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C12H18O3",210.125594,"ZNJFBWYDHIGLCU-HWKXXFMVSA-N","InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1","CCC=CCC1C(CCC1=O)CC(=O)O",13021,"AN2","WaterND",-11925.54077,1635.81371035,-7.29028048521,0.00033941795111,"211.1402@6.84",0.00626766714158,211,6.84]
[3.9439084,"('nist', '1114971')",211,2675485.25,44,0.51397312876,"/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",1114971,"Jasmonic acid",null,3,211.1329,"positive","[M+H]+","Q-TOF",25,"Agilent QTOF 6530",null,"C12H18O3",210.125594,"ZNJFBWYDHIGLCU-HWKXXFMVSA-N","InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1","CCC=CCC1C(CCC1=O)CC(=O)O",1196,"AN2","WaterND",-2426121.58072,886992.863324,-2.73522108355,0.03395010545,"211.0215@1.84",0.12108559189,211,1.84]
[5.3450594,"('mona', 'SM881701')",182,2152744.25,3,0.735545280114,"/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","SM881701","2-(Methylthio)benzothiazole","[[109.0105, 135.0137, 136.0216, 166.9858, 182.0092], [0.21073, 0.891981, 0.340283, 20.218073, 100.0]]",4,182.0093,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H7NS2",181.001991224,"UTBVIMLZIRIFFR-UHFFFAOYSA-N","InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3","[H]C=1C([H])=C([H])C=2SC(=NC2C1[H])SC([H])([H])[H]",12506,"AN2","WaterND",-40309.454105,11198.0502524,-3.599685052,0.0113708065559,"182.0273@3.27",0.0594425822303,182,3.27]
[5.3450594,"('mona', 'UF419801')",182,2152744.25,3,0.690421047433,"/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","UF419801","2-(Methylthio)benzothiazole","[[109.011, 135.0143, 136.0222, 150.0376, 166.9865, 182.0099], [0.657737, 2.170346, 0.678628, 0.178345, 51.833111, 100.0]]",4,182.0093,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C8H7NS2",181.001991224,"UTBVIMLZIRIFFR-UHFFFAOYSA-N","InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3","[H]C=1C([H])=C([H])C=2SC(=NC2C1[H])SC([H])([H])[H]",12264,"AN2","WaterND",13139.718265,5310.15930005,2.47444898025,0.0481663222043,"182.0094@5.32",0.153910321219,182,5.32]
[5.3310726,"('mona', 'EQ364603')",182,3136633.75,5,0.781473901155,"/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","EQ364603","2-(Methylsulfanyl)-1,3-benzothiazole","[[109.0104, 124.034, 135.0135, 136.0214, 150.0371, 166.9856, 182.0089], [0.365928, 0.122755, 1.230677, 0.525359, 0.101174, 29.383334, 100.0]]",4,182.0093,"positive","[M+H]+","HCD","45 (nominal)",null,"LC-ESI-QFT","C8H7NS2",181.001991224,"UTBVIMLZIRIFFR-UHFFFAOYSA-N","InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3","[H]C=1C([H])=C([H])C=2SC(=NC2C1[H])SC([H])([H])[H]",12506,"AN2","WaterND",-40309.454105,11198.0502524,-3.599685052,0.0113708065559,"182.0273@3.27",0.0594425822303,182,3.27]
[5.3310726,"('mona', 'EQ364605')",182,3136633.75,9,0.647122923163,"/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","EQ364605","2-(Methylsulfanyl)-1,3-benzothiazole","[[63.9435, 65.0383, 78.967, 91.0416, 96.0025, 103.0414, 108.0025, 109.0105, 109.0521, 123.0135, 124.0339, 135.0135, 136.0214, 139.9747, 149.0294, 150.0369, 165.9779, 166.9855, 182.009], [0.890713, 0.156809, 0.127429, 1.182797, 0.12963, 0.289543, 0.182503, 3.369056, 0.547431, 2.842968, 0.197796, 4.937277, 0.904624, 0.638059, 0.17713, 0.140605, 0.318519, 100.0, 15.740736]]",4,182.0093,"positive","[M+H]+","HCD","75 (nominal)",null,"LC-ESI-QFT","C8H7NS2",181.001991224,"UTBVIMLZIRIFFR-UHFFFAOYSA-N","InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3","[H]C=1C([H])=C([H])C=2SC(=NC2C1[H])SC([H])([H])[H]",12506,"AN2","WaterND",-40309.454105,11198.0502524,-3.599685052,0.0113708065559,"182.0273@3.27",0.0594425822303,182,3.27]
[6.3308388,"('nist', '1212391')",309,2345688.25,11,0.533691650625,"/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",1212391,"Gestrinone",null,4,309.1849,"positive","[M+H]+","HCD",15,"Thermo Finnigan Velos Orbitrap",null,"C21H24O2",308.17763,"BJJXHLWLUDYTGC-FSBVDMTNSA-N","InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19?,20+,21+/m1/s1","CCC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(C#C)O",9924,"AN2","WaterND",103282.79641,36756.3017527,2.80993439179,0.0307588417389,"309.1812@3.14",0.113257078193,309,3.14]
[{"$nulls":24},391,"AN2","WaterND",-50970651.95,15260811.0904,-3.33997004799,0.0156122970868,"212.0556@2.89",0.0730873787287,212,2.89]
[{"$nulls":24},3610,"AN2","WaterND",-4744220.3371,1876081.0668,-2.52879282301,0.0447525611629,"557.2719@2.87",0.146353309759,557,2.87]
[{"$nulls":24},779,"AN2","WaterND",-3464450.46618,975688.844551,-3.55077388199,0.0120607727701,"139.0027@1.92",0.0619357092628,139,1.92]
[{"$nulls":24},6035,"AN2","WaterND",-3347482.65794,1217067.5686,-2.750449313,0.0332719313803,"245.0922@2.93",0.119397765458,245,2.93]
[{"$nulls":24},5751,"AN2","WaterND",-662231.623025,194430.613837,-3.40600489788,0.0143891800179,"244.9976@1.47",0.0692821180035,245,1.47]
[{"$nulls":24},11387,"AN2","WaterND",-35352.75879,11289.7256082,-3.13140992233,0.0202882033229,"245.1903@6.51",0.0867205192944,245,6.51]
[{"$nulls":24},5117,"AN2","WaterND",-3329466.74589,932747.71726,-3.56952548292,0.0117909238856,"843.2959@4.62",0.0610476983402,843,4.62]
[{"$nulls":24},5870,"AN2","WaterND",-2684538.1014,660933.089892,-4.06173959582,0.00663744348603,"217.5731@3.82",0.0418390540975,218,3.82]
[{"$nulls":24},4414,"AN2","WaterND",2144624.45432,868730.766883,2.46868711928,0.0485440545357,"218.1009@2.28",0.154777759872,218,2.28]
[{"$nulls":24},777,"AN2","WaterND",-2647314.82675,643411.88468,-4.114494758,0.00625473645653,"316.2126@2.70",0.0402294272215,316,2.7]
[{"$nulls":24},3408,"AN2","WaterND",-2597419.56122,859692.113806,-3.02133696414,0.0233568670364,"747.2097@2.85",0.0952122832275,747,2.85]
[{"$nulls":24},2164,"AN2","WaterND",-2438969.19238,944449.297328,-2.582424699,0.0416335369584,"423.2729@6.17",0.13914225933,423,6.17]
[{"$nulls":24},1734,"AN2","WaterND",-2285780.66905,667487.501926,-3.42445463391,0.0140665808477,"175.1323@2.23",0.0683359599904,175,2.23]
[{"$nulls":24},5089,"AN2","WaterND",-753502.559075,135958.512087,-5.54215067162,0.00145665604089,"175.1190@4.23",0.0159370480643,175,4.23]
[{"$nulls":24},3624,"AN2","WaterND",-2183325.72311,848021.29227,-2.57461191483,0.0420731754401,"325.1446@3.57",0.139996136189,325,3.57]
[{"$nulls":24},2047,"AN2","WaterND",-2181896.66738,684602.136398,-3.1871017506,0.0189054139932,"391.1354@2.86",0.0827520224828,391,2.86]
[{"$nulls":24},3369,"AN2","WaterND",-2135727.81085,866582.677026,-2.46454016157,0.0488178490597,"288.1547@2.27",0.155310737814,288,2.27]
[{"$nulls":24},9692,"AN2","WaterND",-307657.15625,114589.492612,-2.68486358773,0.0363001476476,"287.5578@2.67",0.126564651404,288,2.67]
[{"$nulls":24},10326,"AN2","WaterND",-185198.98928,68392.2098241,-2.7078959688,0.035204395334,"288.1350@2.77",0.124040403517,288,2.77]
[{"$nulls":24},4316,"AN2","WaterND",-2047706.2111,695098.960373,-2.94592040535,0.0257489334953,"375.1324@3.71",0.101002044466,375,3.71]
[{"$nulls":24},3644,"AN2","WaterND",-1979977.48097,335269.51291,-5.90562936603,0.00104802851397,"643.3371@4.79",0.0129591718866,643,4.79]
[{"$nulls":24},7608,"AN2","WaterND",-1967036.33022,688668.884208,-2.85628750671,0.0289421135621,"463.1850@3.90",0.109365595121,463,3.9]
[{"$nulls":24},2524,"AN2","WaterND",-1937613.71093,663820.767798,-2.91888082585,0.0266701339303,"141.1024@1.23",0.103638967234,141,1.23]
[{"$nulls":24},1908,"AN2","WaterND",-687312.41405,254467.337101,-2.70098481747,0.0355294283897,"141.1023@3.21",0.12486126141,141,3.21]
[{"$nulls":24},1550,"AN2","WaterND",-663878.140625,159140.607235,-4.17164513923,0.00586778146313,"141.1023@4.95",0.0386716004573,141,4.95]
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934///CHEBI:82437///EINECS 205-920-8///BRN 1912415///1,2,3,4-1,2,3,4-Dibenzanthracene///Db(a,c)A///ACMC-209flp///AC1L1SGP///BCR094_FLUKA///UNII-6OC62KCV5A///AC1Q1J0K///6OC62KCV5A///DSSTox_CID_29101///DSSTox_RID_83320///DSSTox_GSID_49245///D31206_ALDRICH///CHEMBL166266///CTK1A2061///RAASUWZPTOJQAY-UHFFFAOYSA-N///ZINC2242728///Tox21_202967///0961AB///ANW-24491///AR-1H9027///Naphtho[2',3':9,10]phenanthrene///ZINC02242728///AKOS015905974///MCULE-1519651659///TRA0055143///VZ20326///NCGC00260513-01///AJ-34175///AK-81538///CAS-215-58-7///LS-41573///LS-60310",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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934///CHEBI:82437///EINECS 205-920-8///BRN 1912415///1,2,3,4-1,2,3,4-Dibenzanthracene///Db(a,c)A///ACMC-209flp///AC1L1SGP///BCR094_FLUKA///UNII-6OC62KCV5A///AC1Q1J0K///6OC62KCV5A///DSSTox_CID_29101///DSSTox_RID_83320///DSSTox_GSID_49245///D31206_ALDRICH///CHEMBL166266///CTK1A2061///RAASUWZPTOJQAY-UHFFFAOYSA-N///ZINC2242728///Tox21_202967///0961AB///ANW-24491///AR-1H9027///Naphtho[2',3':9,10]phenanthrene///ZINC02242728///AKOS015905974///MCULE-1519651659///TRA0055143///VZ20326///NCGC00260513-01///AJ-34175///AK-81538///CAS-215-58-7///LS-41573///LS-60310",null,104861,"CHEBI:82437","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82437",null,"C22H14",{"$nulls":3},"InChI=1S/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H","RAASUWZPTOJQAY-UHFFFAOYSA-N",null,"C19388","http://www.genome.jp/dbget-bin/www_bget?C19388",null,null,"CPD-17680",278.109550448,"Benzo[b]triphenylene","InChI=1S/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H","RAASUWZPTOJQAY-UHFFFAOYSA-N","InChI=1S/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H","RAASUWZPTOJQAY-UHFFFAOYSA-N",0,1,0,9164,"http://pubchem.ncbi.nlm.nih.gov/compound/9164","chebi","Benzo[b]triphenylene///benzo[f]tetraphene///215-58-7///Benzotriphenylene///Dibenzo[a,c]anthracene///1,2:3,4-Dibenzanthracene///Dibenz[a,c]anthracene///Dibenz(a,c)anthracene///Benzo(b)triphenylene///Dibenzo(a,c)anthracene///1,2,3,4-DIBENZANTHRACENE///1,2:3,4-Dibenzoanthracene///2,3-Benztriphenylene///2,3-Benzotriphenylene///CCRIS 934///CHEBI:82437///EINECS 205-920-8///BRN 1912415///1,2,3,4-1,2,3,4-Dibenzanthracene///Db(a,c)A///ACMC-209flp///AC1L1SGP///BCR094_FLUKA///UNII-6OC62KCV5A///AC1Q1J0K///6OC62KCV5A///DSSTox_CID_29101///DSSTox_RID_83320///DSSTox_GSID_49245///D31206_ALDRICH///CHEMBL166266///CTK1A2061///RAASUWZPTOJQAY-UHFFFAOYSA-N///ZINC2242728///Tox21_202967///0961AB///ANW-24491///AR-1H9027///Naphtho[2',3':9,10]phenanthrene///ZINC02242728///AKOS015905974///MCULE-1519651659///TRA0055143///VZ20326///NCGC00260513-01///AJ-34175///AK-81538///CAS-215-58-7///LS-41573///LS-60310",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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1912415///1,2,3,4-1,2,3,4-Dibenzanthracene///Db(a,c)A///ACMC-209flp///AC1L1SGP///BCR094_FLUKA///UNII-6OC62KCV5A///AC1Q1J0K///6OC62KCV5A///DSSTox_CID_29101///DSSTox_RID_83320///DSSTox_GSID_49245///D31206_ALDRICH///CHEMBL166266///CTK1A2061///RAASUWZPTOJQAY-UHFFFAOYSA-N///ZINC2242728///Tox21_202967///0961AB///ANW-24491///AR-1H9027///Naphtho[2',3':9,10]phenanthrene///ZINC02242728///AKOS015905974///MCULE-1519651659///TRA0055143///VZ20326///NCGC00260513-01///AJ-34175///AK-81538///CAS-215-58-7///LS-41573///LS-60310",null,104861,"CHEBI:82437","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82437",null,"C22H14",{"$nulls":3},"InChI=1S/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H","RAASUWZPTOJQAY-UHFFFAOYSA-N",null,"C19388","http://www.genome.jp/dbget-bin/www_bget?C19388",{"$nulls":3},278.109550448,"Benzo[b]triphenylene","InChI=1S/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H","RAASUWZPTOJQAY-UHFFFAOYSA-N","InChI=1S/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H","RAASUWZPTOJQAY-UHFFFAOYSA-N",0,1,0,9164,"http://pubchem.ncbi.nlm.nih.gov/compound/9164","chebi","Benzo[b]triphenylene///benzo[f]tetraphene///215-58-7///Benzotriphenylene///Dibenzo[a,c]anthracene///1,2:3,4-Dibenzanthracene///Dibenz[a,c]anthracene///Dibenz(a,c)anthracene///Benzo(b)triphenylene///Dibenzo(a,c)anthracene///1,2,3,4-DIBENZANTHRACENE///1,2:3,4-Dibenzoanthracene///2,3-Benztriphenylene///2,3-Benzotriphenylene///CCRIS 934///CHEBI:82437///EINECS 205-920-8///BRN 1912415///1,2,3,4-1,2,3,4-Dibenzanthracene///Db(a,c)A///ACMC-209flp///AC1L1SGP///BCR094_FLUKA///UNII-6OC62KCV5A///AC1Q1J0K///6OC62KCV5A///DSSTox_CID_29101///DSSTox_RID_83320///DSSTox_GSID_49245///D31206_ALDRICH///CHEMBL166266///CTK1A2061///RAASUWZPTOJQAY-UHFFFAOYSA-N///ZINC2242728///Tox21_202967///0961AB///ANW-24491///AR-1H9027///Naphtho[2',3':9,10]phenanthrene///ZINC02242728///AKOS015905974///MCULE-1519651659///TRA0055143///VZ20326///NCGC00260513-01///AJ-34175///AK-81538///CAS-215-58-7///LS-41573///LS-60310",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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waste number U063///naphtho[1,2-b]phenanthrene///NSC 22433///1,2:5,6-Dibenz(a)anthracene///1,2,5,6-Dba///RCRA waste no. U063///1,2,5,6-Dibenzanthraceen///CCRIS 208///Dibenz[a,h]anthracene solution///1,2:5,6-Dibenz[a]anthracene///CHEBI:35299///HSDB 5097///EINECS 200-181-8///1,2,5,6-Dibenzanthraceen [Dutch]///Dibenz[a,h]antracene///Db[a,h]a///AI3-18996///DSSTox_CID_409///DSSTox_RID_75568///DSSTox_GSID_20409///Dibenzo(a,h)anthracene [Polycyclic aromatic compounds]///Dibenz(a,h)anthracene [Polycyclic aromatic hydrocarbons]///CAS-53-70-3///Dibenzathracene///Benz[a,h]anthracene///1,6-Benzanthracene///1,6-Dibenzoanthracene///Dibenza[a,h]-anthracene///AC1L1LCR///1,5,6-Dibenzanthraceen///1,6-Dibenz[a]anthracene///ACMC-209l9u///BCR138_FLUKA///UNII-T30ELH3D5X///AC1Q1HL9///1,2:5,6-Dibenzanthracen///T30ELH3D5X///1,6-DIBENZANTHRACENE",null,67690,"CHEBI:35299","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35299",null,"C22H14","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H","LHRCREOYAASXPZ-UHFFFAOYSA-N",{"$nulls":6},278.109550448,"Dibenz[a,h]anthracene","InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H","LHRCREOYAASXPZ-UHFFFAOYSA-N","InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H","LHRCREOYAASXPZ-UHFFFAOYSA-N",0,1,0,5889,"http://pubchem.ncbi.nlm.nih.gov/compound/5889","chebi///wikidata","Dibenz[a,h]anthracene///53-70-3///benzo[k]tetraphene///Dibenzo[a,h]anthracene///1,2:5,6-Dibenzanthracene///DIBENZ(A,H)ANTHRACENE///1,2,5,6-Dibenzanthracene///1,2:5,6-Benzanthracene///Dibenz(a,h)antracene///1,2:5,6-Dibenzoanthracene///Dibenzo(a,h)anthracene///DB(a,h)A///RCRA waste number U063///naphtho[1,2-b]phenanthrene///NSC 22433///1,2:5,6-Dibenz(a)anthracene///1,2,5,6-Dba///RCRA waste no. U063///1,2,5,6-Dibenzanthraceen///CCRIS 208///Dibenz[a,h]anthracene solution///1,2:5,6-Dibenz[a]anthracene///CHEBI:35299///HSDB 5097///EINECS 200-181-8///1,2,5,6-Dibenzanthraceen [Dutch]///Dibenz[a,h]antracene///Db[a,h]a///AI3-18996///DSSTox_CID_409///DSSTox_RID_75568///DSSTox_GSID_20409///Dibenzo(a,h)anthracene [Polycyclic aromatic compounds]///Dibenz(a,h)anthracene [Polycyclic aromatic hydrocarbons]///CAS-53-70-3///Dibenzathracene///Benz[a,h]anthracene///1,6-Benzanthracene///1,6-Dibenzoanthracene///Dibenza[a,h]-anthracene///AC1L1LCR///1,5,6-Dibenzanthraceen///1,6-Dibenz[a]anthracene///ACMC-209l9u///BCR138_FLUKA///UNII-T30ELH3D5X///AC1Q1HL9///1,2:5,6-Dibenzanthracen///T30ELH3D5X///1,6-DIBENZANTHRACENE",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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U063///naphtho[1,2-b]phenanthrene///NSC 22433///1,2:5,6-Dibenz(a)anthracene///1,2,5,6-Dba///RCRA waste no. U063///1,2,5,6-Dibenzanthraceen///CCRIS 208///Dibenz[a,h]anthracene solution///1,2:5,6-Dibenz[a]anthracene///CHEBI:35299///HSDB 5097///EINECS 200-181-8///1,2,5,6-Dibenzanthraceen [Dutch]///Dibenz[a,h]antracene///Db[a,h]a///AI3-18996///DSSTox_CID_409///DSSTox_RID_75568///DSSTox_GSID_20409///Dibenzo(a,h)anthracene [Polycyclic aromatic compounds]///Dibenz(a,h)anthracene [Polycyclic aromatic hydrocarbons]///CAS-53-70-3///Dibenzathracene///Benz[a,h]anthracene///1,6-Benzanthracene///1,6-Dibenzoanthracene///Dibenza[a,h]-anthracene///AC1L1LCR///1,5,6-Dibenzanthraceen///1,6-Dibenz[a]anthracene///ACMC-209l9u///BCR138_FLUKA///UNII-T30ELH3D5X///AC1Q1HL9///1,2:5,6-Dibenzanthracen///T30ELH3D5X///1,6-DIBENZANTHRACENE",null,67690,"CHEBI:35299","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35299",null,"C22H14",{"$nulls":3},"InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H","LHRCREOYAASXPZ-UHFFFAOYSA-N",{"$nulls":6},278.109550448,"Dibenz[a,h]anthracene","InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H","LHRCREOYAASXPZ-UHFFFAOYSA-N","InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H","LHRCREOYAASXPZ-UHFFFAOYSA-N",0,1,0,5889,"http://pubchem.ncbi.nlm.nih.gov/compound/5889","chebi///wikidata","Dibenz[a,h]anthracene///53-70-3///benzo[k]tetraphene///Dibenzo[a,h]anthracene///1,2:5,6-Dibenzanthracene///DIBENZ(A,H)ANTHRACENE///1,2,5,6-Dibenzanthracene///1,2:5,6-Benzanthracene///Dibenz(a,h)antracene///1,2:5,6-Dibenzoanthracene///Dibenzo(a,h)anthracene///DB(a,h)A///RCRA waste number U063///naphtho[1,2-b]phenanthrene///NSC 22433///1,2:5,6-Dibenz(a)anthracene///1,2,5,6-Dba///RCRA waste no. U063///1,2,5,6-Dibenzanthraceen///CCRIS 208///Dibenz[a,h]anthracene solution///1,2:5,6-Dibenz[a]anthracene///CHEBI:35299///HSDB 5097///EINECS 200-181-8///1,2,5,6-Dibenzanthraceen [Dutch]///Dibenz[a,h]antracene///Db[a,h]a///AI3-18996///DSSTox_CID_409///DSSTox_RID_75568///DSSTox_GSID_20409///Dibenzo(a,h)anthracene [Polycyclic aromatic compounds]///Dibenz(a,h)anthracene [Polycyclic aromatic hydrocarbons]///CAS-53-70-3///Dibenzathracene///Benz[a,h]anthracene///1,6-Benzanthracene///1,6-Dibenzoanthracene///Dibenza[a,h]-anthracene///AC1L1LCR///1,5,6-Dibenzanthraceen///1,6-Dibenz[a]anthracene///ACMC-209l9u///BCR138_FLUKA///UNII-T30ELH3D5X///AC1Q1HL9///1,2:5,6-Dibenzanthracen///T30ELH3D5X///1,6-DIBENZANTHRACENE",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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waste number U063///naphtho[1,2-b]phenanthrene///NSC 22433///1,2:5,6-Dibenz(a)anthracene///1,2,5,6-Dba///RCRA waste no. 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U063///1,2,5,6-Dibenzanthraceen///CCRIS 208///Dibenz[a,h]anthracene solution///1,2:5,6-Dibenz[a]anthracene///CHEBI:35299///HSDB 5097///EINECS 200-181-8///1,2,5,6-Dibenzanthraceen [Dutch]///Dibenz[a,h]antracene///Db[a,h]a///AI3-18996///DSSTox_CID_409///DSSTox_RID_75568///DSSTox_GSID_20409///Dibenzo(a,h)anthracene [Polycyclic aromatic compounds]///Dibenz(a,h)anthracene [Polycyclic aromatic hydrocarbons]///CAS-53-70-3///Dibenzathracene///Benz[a,h]anthracene///1,6-Benzanthracene///1,6-Dibenzoanthracene///Dibenza[a,h]-anthracene///AC1L1LCR///1,5,6-Dibenzanthraceen///1,6-Dibenz[a]anthracene///ACMC-209l9u///BCR138_FLUKA///UNII-T30ELH3D5X///AC1Q1HL9///1,2:5,6-Dibenzanthracen///T30ELH3D5X///1,6-DIBENZANTHRACENE",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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U063///1,2,5,6-Dibenzanthraceen///CCRIS 208///Dibenz[a,h]anthracene solution///1,2:5,6-Dibenz[a]anthracene///CHEBI:35299///HSDB 5097///EINECS 200-181-8///1,2,5,6-Dibenzanthraceen [Dutch]///Dibenz[a,h]antracene///Db[a,h]a///AI3-18996///DSSTox_CID_409///DSSTox_RID_75568///DSSTox_GSID_20409///Dibenzo(a,h)anthracene [Polycyclic aromatic compounds]///Dibenz(a,h)anthracene [Polycyclic aromatic hydrocarbons]///CAS-53-70-3///Dibenzathracene///Benz[a,h]anthracene///1,6-Benzanthracene///1,6-Dibenzoanthracene///Dibenza[a,h]-anthracene///AC1L1LCR///1,5,6-Dibenzanthraceen///1,6-Dibenz[a]anthracene///ACMC-209l9u///BCR138_FLUKA///UNII-T30ELH3D5X///AC1Q1HL9///1,2:5,6-Dibenzanthracen///T30ELH3D5X///1,6-DIBENZANTHRACENE",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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arrangement.","C22H14",{"$nulls":3},"InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.109550448,"PENTACENE","InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N","InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N",0,1,0,8671,"http://pubchem.ncbi.nlm.nih.gov/compound/8671","chebi///wikidata","PENTACENE///135-48-8///Benzo[b]naphthacene///lin-Dibenzanthracene///lin-Naphthoanthracene///2,3:6,7-Dibenzanthracene///SLIUAWYAILUBJU-UHFFFAOYSA-N///Benzo(b)naphthacene///2,7-Dibenzanthracene///PubChem18663///PENTACEN-2-YL///UNII-9FQU5HA0UY///9FQU5HA0UY///AC1L1RH1///P1802_ALDRICH///2,3,6,7-Dibenzanthracene///NCIOpen2_006282///45797_RIEDEL///Jsp002149///45797_FLUKA///76440_FLUKA///76440_SIGMA///CHEBI:33148///CTK0H5156///NSC90784///ZINC1581013///EINECS 205-193-7///ANW-41445///CP-410///NSC 90784///NSC-90784///RW2226///ZINC01581013///AKOS015840937///MCULE-7727302228///AC-16089///AJ-27470///AK-44522///AN-43754///CJ-25154///PL001669///PL020106///SC-20570///SY002500///U372///DB-030239///KB-259206///TR-004783///FT-0631784///P0030",null,114268,"CHEBI:33148","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33148","An acene that consists of five ortho-fused benzene rings in a rectilinear arrangement.","C22H14",{"$nulls":3},"InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.109550448,"PENTACENE","InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N","InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N",0,1,0,8671,"http://pubchem.ncbi.nlm.nih.gov/compound/8671","chebi///wikidata","PENTACENE///135-48-8///Benzo[b]naphthacene///lin-Dibenzanthracene///lin-Naphthoanthracene///2,3:6,7-Dibenzanthracene///SLIUAWYAILUBJU-UHFFFAOYSA-N///Benzo(b)naphthacene///2,7-Dibenzanthracene///PubChem18663///PENTACEN-2-YL///UNII-9FQU5HA0UY///9FQU5HA0UY///AC1L1RH1///P1802_ALDRICH///2,3,6,7-Dibenzanthracene///NCIOpen2_006282///45797_RIEDEL///Jsp002149///45797_FLUKA///76440_FLUKA///76440_SIGMA///CHEBI:33148///CTK0H5156///NSC90784///ZINC1581013///EINECS 205-193-7///ANW-41445///CP-410///NSC 90784///NSC-90784///RW2226///ZINC01581013///AKOS015840937///MCULE-7727302228///AC-16089///AJ-27470///AK-44522///AN-43754///CJ-25154///PL001669///PL020106///SC-20570///SY002500///U372///DB-030239///KB-259206///TR-004783///FT-0631784///P0030",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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arrangement.","C22H14","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N",{"$nulls":6},278.109550448,"PENTACENE","InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N","InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N",0,1,0,8671,"http://pubchem.ncbi.nlm.nih.gov/compound/8671","chebi///wikidata","PENTACENE///135-48-8///Benzo[b]naphthacene///lin-Dibenzanthracene///lin-Naphthoanthracene///2,3:6,7-Dibenzanthracene///SLIUAWYAILUBJU-UHFFFAOYSA-N///Benzo(b)naphthacene///2,7-Dibenzanthracene///PubChem18663///PENTACEN-2-YL///UNII-9FQU5HA0UY///9FQU5HA0UY///AC1L1RH1///P1802_ALDRICH///2,3,6,7-Dibenzanthracene///NCIOpen2_006282///45797_RIEDEL///Jsp002149///45797_FLUKA///76440_FLUKA///76440_SIGMA///CHEBI:33148///CTK0H5156///NSC90784///ZINC1581013///EINECS 205-193-7///ANW-41445///CP-410///NSC 90784///NSC-90784///RW2226///ZINC01581013///AKOS015840937///MCULE-7727302228///AC-16089///AJ-27470///AK-44522///AN-43754///CJ-25154///PL001669///PL020106///SC-20570///SY002500///U372///DB-030239///KB-259206///TR-004783///FT-0631784///P0030",null,114268,"CHEBI:33148","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33148","An acene that consists of five ortho-fused benzene rings in a rectilinear arrangement.","C22H14","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N",{"$nulls":6},278.109550448,"PENTACENE","InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N","InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N",0,1,0,8671,"http://pubchem.ncbi.nlm.nih.gov/compound/8671","chebi///wikidata","PENTACENE///135-48-8///Benzo[b]naphthacene///lin-Dibenzanthracene///lin-Naphthoanthracene///2,3:6,7-Dibenzanthracene///SLIUAWYAILUBJU-UHFFFAOYSA-N///Benzo(b)naphthacene///2,7-Dibenzanthracene///PubChem18663///PENTACEN-2-YL///UNII-9FQU5HA0UY///9FQU5HA0UY///AC1L1RH1///P1802_ALDRICH///2,3,6,7-Dibenzanthracene///NCIOpen2_006282///45797_RIEDEL///Jsp002149///45797_FLUKA///76440_FLUKA///76440_SIGMA///CHEBI:33148///CTK0H5156///NSC90784///ZINC1581013///EINECS 205-193-7///ANW-41445///CP-410///NSC 90784///NSC-90784///RW2226///ZINC01581013///AKOS015840937///MCULE-7727302228///AC-16089///AJ-27470///AK-44522///AN-43754///CJ-25154///PL001669///PL020106///SC-20570///SY002500///U372///DB-030239///KB-259206///TR-004783///FT-0631784///P0030",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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arrangement.","C22H14",{"$nulls":3},"InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N",{"$nulls":6},278.109550448,"PENTACENE","InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N","InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N",0,1,0,8671,"http://pubchem.ncbi.nlm.nih.gov/compound/8671","chebi///wikidata","PENTACENE///135-48-8///Benzo[b]naphthacene///lin-Dibenzanthracene///lin-Naphthoanthracene///2,3:6,7-Dibenzanthracene///SLIUAWYAILUBJU-UHFFFAOYSA-N///Benzo(b)naphthacene///2,7-Dibenzanthracene///PubChem18663///PENTACEN-2-YL///UNII-9FQU5HA0UY///9FQU5HA0UY///AC1L1RH1///P1802_ALDRICH///2,3,6,7-Dibenzanthracene///NCIOpen2_006282///45797_RIEDEL///Jsp002149///45797_FLUKA///76440_FLUKA///76440_SIGMA///CHEBI:33148///CTK0H5156///NSC90784///ZINC1581013///EINECS 205-193-7///ANW-41445///CP-410///NSC 90784///NSC-90784///RW2226///ZINC01581013///AKOS015840937///MCULE-7727302228///AC-16089///AJ-27470///AK-44522///AN-43754///CJ-25154///PL001669///PL020106///SC-20570///SY002500///U372///DB-030239///KB-259206///TR-004783///FT-0631784///P0030",null,114268,"CHEBI:33148","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33148","An acene that consists of five ortho-fused benzene rings in a rectilinear arrangement.","C22H14",{"$nulls":3},"InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N",{"$nulls":6},278.109550448,"PENTACENE","InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N","InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N",0,1,0,8671,"http://pubchem.ncbi.nlm.nih.gov/compound/8671","chebi///wikidata","PENTACENE///135-48-8///Benzo[b]naphthacene///lin-Dibenzanthracene///lin-Naphthoanthracene///2,3:6,7-Dibenzanthracene///SLIUAWYAILUBJU-UHFFFAOYSA-N///Benzo(b)naphthacene///2,7-Dibenzanthracene///PubChem18663///PENTACEN-2-YL///UNII-9FQU5HA0UY///9FQU5HA0UY///AC1L1RH1///P1802_ALDRICH///2,3,6,7-Dibenzanthracene///NCIOpen2_006282///45797_RIEDEL///Jsp002149///45797_FLUKA///76440_FLUKA///76440_SIGMA///CHEBI:33148///CTK0H5156///NSC90784///ZINC1581013///EINECS 205-193-7///ANW-41445///CP-410///NSC 90784///NSC-90784///RW2226///ZINC01581013///AKOS015840937///MCULE-7727302228///AC-16089///AJ-27470///AK-44522///AN-43754///CJ-25154///PL001669///PL020106///SC-20570///SY002500///U372///DB-030239///KB-259206///TR-004783///FT-0631784///P0030",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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(181.04977416992188, 85307.5078125), (181.06431579589844, 9367.6962890625), (182.05294799804688, 3159.289306640625), (192.0419921875, 40576.3125), (197.06031799316406, 4648.20751953125), (198.0675048828125, 13947.7333984375), (199.07469177246094, 5291.08251953125), (207.06544494628906, 66828.875), (226.06179809570312, 30338.60546875), (227.06951904296875, 4927.8916015625), (240.07862854003906, 4795.8046875), (241.08648681640625, 24671.169921875), (254.05712890625, 6789.62841796875), (255.06655883789062, 4624.197265625), (255.21290588378906, 3419.38134765625), (258.05197143554688, 26443.03125), (259.0556640625, 5973.42822265625), (259.09658813476562, 185741.171875), (260.09970092773438, 17381.93359375), (269.08120727539062, 26032.798828125), (286.048095703125, 37307.54296875), (301.0723876953125, 42262.74609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SLIUAWYAILUBJU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000644897406589,"SLIUAWYAILUBJU-UHFFFAOYSA-N",114268,"CHEBI:33148","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33148","An acene that consists of five ortho-fused benzene rings in a rectilinear arrangement.","C22H14",{"$nulls":3},"InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.109550448,"PENTACENE","InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N","InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N",0,1,0,8671,"http://pubchem.ncbi.nlm.nih.gov/compound/8671","chebi///wikidata","PENTACENE///135-48-8///Benzo[b]naphthacene///lin-Dibenzanthracene///lin-Naphthoanthracene///2,3:6,7-Dibenzanthracene///SLIUAWYAILUBJU-UHFFFAOYSA-N///Benzo(b)naphthacene///2,7-Dibenzanthracene///PubChem18663///PENTACEN-2-YL///UNII-9FQU5HA0UY///9FQU5HA0UY///AC1L1RH1///P1802_ALDRICH///2,3,6,7-Dibenzanthracene///NCIOpen2_006282///45797_RIEDEL///Jsp002149///45797_FLUKA///76440_FLUKA///76440_SIGMA///CHEBI:33148///CTK0H5156///NSC90784///ZINC1581013///EINECS 205-193-7///ANW-41445///CP-410///NSC 90784///NSC-90784///RW2226///ZINC01581013///AKOS015840937///MCULE-7727302228///AC-16089///AJ-27470///AK-44522///AN-43754///CJ-25154///PL001669///PL020106///SC-20570///SY002500///U372///DB-030239///KB-259206///TR-004783///FT-0631784///P0030",null,114268,"CHEBI:33148","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33148","An acene that consists of five ortho-fused benzene rings in a rectilinear arrangement.","C22H14",{"$nulls":3},"InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.109550448,"PENTACENE","InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N","InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H","SLIUAWYAILUBJU-UHFFFAOYSA-N",0,1,0,8671,"http://pubchem.ncbi.nlm.nih.gov/compound/8671","chebi///wikidata","PENTACENE///135-48-8///Benzo[b]naphthacene///lin-Dibenzanthracene///lin-Naphthoanthracene///2,3:6,7-Dibenzanthracene///SLIUAWYAILUBJU-UHFFFAOYSA-N///Benzo(b)naphthacene///2,7-Dibenzanthracene///PubChem18663///PENTACEN-2-YL///UNII-9FQU5HA0UY///9FQU5HA0UY///AC1L1RH1///P1802_ALDRICH///2,3,6,7-Dibenzanthracene///NCIOpen2_006282///45797_RIEDEL///Jsp002149///45797_FLUKA///76440_FLUKA///76440_SIGMA///CHEBI:33148///CTK0H5156///NSC90784///ZINC1581013///EINECS 205-193-7///ANW-41445///CP-410///NSC 90784///NSC-90784///RW2226///ZINC01581013///AKOS015840937///MCULE-7727302228///AC-16089///AJ-27470///AK-44522///AN-43754///CJ-25154///PL001669///PL020106///SC-20570///SY002500///U372///DB-030239///KB-259206///TR-004783///FT-0631784///P0030",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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It is obtained during the distillation of petroleum.","C22H14",{"$nulls":3},"InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N",null,"C19500","http://www.genome.jp/dbget-bin/www_bget?C19500",{"$nulls":3},278.109550448,"PICENE","InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N","InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N",0,1,0,9162,"http://pubchem.ncbi.nlm.nih.gov/compound/9162","chebi///wikidata","PICENE///3,4-Benzchrysene///Pycene///213-46-7///Benzo(a)chrysene///Benzo[a]chrysene///1,2:7,8-Dibenzophenanthrene///beta,beta-Binaphthyleneethene///Dibenzo(a,i)phenanthrene///1,2,7,8-Dibenzphenanthrene///NSC 406006///CCRIS 3964///.beta.,.beta.-Binaphthyleneethene///EINECS 205-918-7///BRN 1912414///Dibenzo[a,i]phenanthrene///1,8-Dibenzophenanthrene///AC1L1SGJ///ACMC-1CQB6///1,7,8-Dibenzphenanthrene///UNII-F70R8ZBR7T///F70R8ZBR7T///1,2:7,8-Dibenzphenanthrene///CHEBI:33090///CTK1A3224///GBROPGWFBFCKAG-UHFFFAOYSA-N///WLN: L F6 E6 B666J///ZINC1598876///ANW-41441///NSC406006///AKOS025294906///NSC-406006///CJ-25680///PL000750///PL050403///LS-109584///TR-010016///P1893///P2207///C19500///16224-EP2275401A1///16224-EP2281563A1///16224-EP2292604A2///16224-EP2298770A1///16224-EP2308848A1///16224-EP2316459A1///16224-EP2372804A1///16224-EP2378585A1///I14-107805",null,33590,"CHEBI:33090","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33090","An ortho-fused polycyclic arene consisting of five fused benzene rings. It is obtained during the distillation of petroleum.","C22H14",{"$nulls":3},"InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N",null,"C19500","http://www.genome.jp/dbget-bin/www_bget?C19500",{"$nulls":3},278.109550448,"PICENE","InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N","InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N",0,1,0,9162,"http://pubchem.ncbi.nlm.nih.gov/compound/9162","chebi///wikidata","PICENE///3,4-Benzchrysene///Pycene///213-46-7///Benzo(a)chrysene///Benzo[a]chrysene///1,2:7,8-Dibenzophenanthrene///beta,beta-Binaphthyleneethene///Dibenzo(a,i)phenanthrene///1,2,7,8-Dibenzphenanthrene///NSC 406006///CCRIS 3964///.beta.,.beta.-Binaphthyleneethene///EINECS 205-918-7///BRN 1912414///Dibenzo[a,i]phenanthrene///1,8-Dibenzophenanthrene///AC1L1SGJ///ACMC-1CQB6///1,7,8-Dibenzphenanthrene///UNII-F70R8ZBR7T///F70R8ZBR7T///1,2:7,8-Dibenzphenanthrene///CHEBI:33090///CTK1A3224///GBROPGWFBFCKAG-UHFFFAOYSA-N///WLN: L F6 E6 B666J///ZINC1598876///ANW-41441///NSC406006///AKOS025294906///NSC-406006///CJ-25680///PL000750///PL050403///LS-109584///TR-010016///P1893///P2207///C19500///16224-EP2275401A1///16224-EP2281563A1///16224-EP2292604A2///16224-EP2298770A1///16224-EP2308848A1///16224-EP2316459A1///16224-EP2372804A1///16224-EP2378585A1///I14-107805",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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It is obtained during the distillation of petroleum.","C22H14","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N",null,"C19500","http://www.genome.jp/dbget-bin/www_bget?C19500",{"$nulls":3},278.109550448,"PICENE","InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N","InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N",0,1,0,9162,"http://pubchem.ncbi.nlm.nih.gov/compound/9162","chebi///wikidata","PICENE///3,4-Benzchrysene///Pycene///213-46-7///Benzo(a)chrysene///Benzo[a]chrysene///1,2:7,8-Dibenzophenanthrene///beta,beta-Binaphthyleneethene///Dibenzo(a,i)phenanthrene///1,2,7,8-Dibenzphenanthrene///NSC 406006///CCRIS 3964///.beta.,.beta.-Binaphthyleneethene///EINECS 205-918-7///BRN 1912414///Dibenzo[a,i]phenanthrene///1,8-Dibenzophenanthrene///AC1L1SGJ///ACMC-1CQB6///1,7,8-Dibenzphenanthrene///UNII-F70R8ZBR7T///F70R8ZBR7T///1,2:7,8-Dibenzphenanthrene///CHEBI:33090///CTK1A3224///GBROPGWFBFCKAG-UHFFFAOYSA-N///WLN: L F6 E6 B666J///ZINC1598876///ANW-41441///NSC406006///AKOS025294906///NSC-406006///CJ-25680///PL000750///PL050403///LS-109584///TR-010016///P1893///P2207///C19500///16224-EP2275401A1///16224-EP2281563A1///16224-EP2292604A2///16224-EP2298770A1///16224-EP2308848A1///16224-EP2316459A1///16224-EP2372804A1///16224-EP2378585A1///I14-107805",null,33590,"CHEBI:33090","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33090","An ortho-fused polycyclic arene consisting of five fused benzene rings. It is obtained during the distillation of petroleum.","C22H14","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N",null,"C19500","http://www.genome.jp/dbget-bin/www_bget?C19500",{"$nulls":3},278.109550448,"PICENE","InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N","InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N",0,1,0,9162,"http://pubchem.ncbi.nlm.nih.gov/compound/9162","chebi///wikidata","PICENE///3,4-Benzchrysene///Pycene///213-46-7///Benzo(a)chrysene///Benzo[a]chrysene///1,2:7,8-Dibenzophenanthrene///beta,beta-Binaphthyleneethene///Dibenzo(a,i)phenanthrene///1,2,7,8-Dibenzphenanthrene///NSC 406006///CCRIS 3964///.beta.,.beta.-Binaphthyleneethene///EINECS 205-918-7///BRN 1912414///Dibenzo[a,i]phenanthrene///1,8-Dibenzophenanthrene///AC1L1SGJ///ACMC-1CQB6///1,7,8-Dibenzphenanthrene///UNII-F70R8ZBR7T///F70R8ZBR7T///1,2:7,8-Dibenzphenanthrene///CHEBI:33090///CTK1A3224///GBROPGWFBFCKAG-UHFFFAOYSA-N///WLN: L F6 E6 B666J///ZINC1598876///ANW-41441///NSC406006///AKOS025294906///NSC-406006///CJ-25680///PL000750///PL050403///LS-109584///TR-010016///P1893///P2207///C19500///16224-EP2275401A1///16224-EP2281563A1///16224-EP2292604A2///16224-EP2298770A1///16224-EP2308848A1///16224-EP2316459A1///16224-EP2372804A1///16224-EP2378585A1///I14-107805",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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It is obtained during the distillation of petroleum.","C22H14",{"$nulls":3},"InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N",null,"C19500","http://www.genome.jp/dbget-bin/www_bget?C19500",{"$nulls":3},278.109550448,"PICENE","InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N","InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N",0,1,0,9162,"http://pubchem.ncbi.nlm.nih.gov/compound/9162","chebi///wikidata","PICENE///3,4-Benzchrysene///Pycene///213-46-7///Benzo(a)chrysene///Benzo[a]chrysene///1,2:7,8-Dibenzophenanthrene///beta,beta-Binaphthyleneethene///Dibenzo(a,i)phenanthrene///1,2,7,8-Dibenzphenanthrene///NSC 406006///CCRIS 3964///.beta.,.beta.-Binaphthyleneethene///EINECS 205-918-7///BRN 1912414///Dibenzo[a,i]phenanthrene///1,8-Dibenzophenanthrene///AC1L1SGJ///ACMC-1CQB6///1,7,8-Dibenzphenanthrene///UNII-F70R8ZBR7T///F70R8ZBR7T///1,2:7,8-Dibenzphenanthrene///CHEBI:33090///CTK1A3224///GBROPGWFBFCKAG-UHFFFAOYSA-N///WLN: L F6 E6 B666J///ZINC1598876///ANW-41441///NSC406006///AKOS025294906///NSC-406006///CJ-25680///PL000750///PL050403///LS-109584///TR-010016///P1893///P2207///C19500///16224-EP2275401A1///16224-EP2281563A1///16224-EP2292604A2///16224-EP2298770A1///16224-EP2308848A1///16224-EP2316459A1///16224-EP2372804A1///16224-EP2378585A1///I14-107805",null,33590,"CHEBI:33090","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33090","An ortho-fused polycyclic arene consisting of five fused benzene rings. It is obtained during the distillation of petroleum.","C22H14",{"$nulls":3},"InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N",null,"C19500","http://www.genome.jp/dbget-bin/www_bget?C19500",{"$nulls":3},278.109550448,"PICENE","InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N","InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N",0,1,0,9162,"http://pubchem.ncbi.nlm.nih.gov/compound/9162","chebi///wikidata","PICENE///3,4-Benzchrysene///Pycene///213-46-7///Benzo(a)chrysene///Benzo[a]chrysene///1,2:7,8-Dibenzophenanthrene///beta,beta-Binaphthyleneethene///Dibenzo(a,i)phenanthrene///1,2,7,8-Dibenzphenanthrene///NSC 406006///CCRIS 3964///.beta.,.beta.-Binaphthyleneethene///EINECS 205-918-7///BRN 1912414///Dibenzo[a,i]phenanthrene///1,8-Dibenzophenanthrene///AC1L1SGJ///ACMC-1CQB6///1,7,8-Dibenzphenanthrene///UNII-F70R8ZBR7T///F70R8ZBR7T///1,2:7,8-Dibenzphenanthrene///CHEBI:33090///CTK1A3224///GBROPGWFBFCKAG-UHFFFAOYSA-N///WLN: L F6 E6 B666J///ZINC1598876///ANW-41441///NSC406006///AKOS025294906///NSC-406006///CJ-25680///PL000750///PL050403///LS-109584///TR-010016///P1893///P2207///C19500///16224-EP2275401A1///16224-EP2281563A1///16224-EP2292604A2///16224-EP2298770A1///16224-EP2308848A1///16224-EP2316459A1///16224-EP2372804A1///16224-EP2378585A1///I14-107805",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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It is obtained during the distillation of petroleum.","C22H14","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N",null,"C19500","http://www.genome.jp/dbget-bin/www_bget?C19500",{"$nulls":3},278.109550448,"PICENE","InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N","InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N",0,1,0,9162,"http://pubchem.ncbi.nlm.nih.gov/compound/9162","chebi///wikidata","PICENE///3,4-Benzchrysene///Pycene///213-46-7///Benzo(a)chrysene///Benzo[a]chrysene///1,2:7,8-Dibenzophenanthrene///beta,beta-Binaphthyleneethene///Dibenzo(a,i)phenanthrene///1,2,7,8-Dibenzphenanthrene///NSC 406006///CCRIS 3964///.beta.,.beta.-Binaphthyleneethene///EINECS 205-918-7///BRN 1912414///Dibenzo[a,i]phenanthrene///1,8-Dibenzophenanthrene///AC1L1SGJ///ACMC-1CQB6///1,7,8-Dibenzphenanthrene///UNII-F70R8ZBR7T///F70R8ZBR7T///1,2:7,8-Dibenzphenanthrene///CHEBI:33090///CTK1A3224///GBROPGWFBFCKAG-UHFFFAOYSA-N///WLN: L F6 E6 B666J///ZINC1598876///ANW-41441///NSC406006///AKOS025294906///NSC-406006///CJ-25680///PL000750///PL050403///LS-109584///TR-010016///P1893///P2207///C19500///16224-EP2275401A1///16224-EP2281563A1///16224-EP2292604A2///16224-EP2298770A1///16224-EP2308848A1///16224-EP2316459A1///16224-EP2372804A1///16224-EP2378585A1///I14-107805",null,33590,"CHEBI:33090","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33090","An ortho-fused polycyclic arene consisting of five fused benzene rings. It is obtained during the distillation of petroleum.","C22H14","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N",null,"C19500","http://www.genome.jp/dbget-bin/www_bget?C19500",{"$nulls":3},278.109550448,"PICENE","InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N","InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H","GBROPGWFBFCKAG-UHFFFAOYSA-N",0,1,0,9162,"http://pubchem.ncbi.nlm.nih.gov/compound/9162","chebi///wikidata","PICENE///3,4-Benzchrysene///Pycene///213-46-7///Benzo(a)chrysene///Benzo[a]chrysene///1,2:7,8-Dibenzophenanthrene///beta,beta-Binaphthyleneethene///Dibenzo(a,i)phenanthrene///1,2,7,8-Dibenzphenanthrene///NSC 406006///CCRIS 3964///.beta.,.beta.-Binaphthyleneethene///EINECS 205-918-7///BRN 1912414///Dibenzo[a,i]phenanthrene///1,8-Dibenzophenanthrene///AC1L1SGJ///ACMC-1CQB6///1,7,8-Dibenzphenanthrene///UNII-F70R8ZBR7T///F70R8ZBR7T///1,2:7,8-Dibenzphenanthrene///CHEBI:33090///CTK1A3224///GBROPGWFBFCKAG-UHFFFAOYSA-N///WLN: L F6 E6 B666J///ZINC1598876///ANW-41441///NSC406006///AKOS025294906///NSC-406006///CJ-25680///PL000750///PL050403///LS-109584///TR-010016///P1893///P2207///C19500///16224-EP2275401A1///16224-EP2281563A1///16224-EP2292604A2///16224-EP2298770A1///16224-EP2308848A1///16224-EP2316459A1///16224-EP2372804A1///16224-EP2378585A1///I14-107805",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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-2.01510150677, 0.00054857990946]",0.000595308300369,"YYGRIGYJXSQDQB-UHFFFAOYSA-N",151527,"CHEBI:82399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82399",null,"C22H14",{"$nulls":3},"InChI=1S/C22H14/c1-2-7-17-14-22-18(13-16(17)6-1)10-12-20-19-8-4-3-5-15(19)9-11-21(20)22/h1-14H","YYGRIGYJXSQDQB-UHFFFAOYSA-N",null,"C19339","http://www.genome.jp/dbget-bin/www_bget?C19339",null,null,"CPD-17680",278.109550448,"Benzo[b]chrysene","InChI=1S/C22H14/c1-2-7-17-14-22-18(13-16(17)6-1)10-12-20-19-8-4-3-5-15(19)9-11-21(20)22/h1-14H","YYGRIGYJXSQDQB-UHFFFAOYSA-N","InChI=1S/C22H14/c1-2-7-17-14-22-18(13-16(17)6-1)10-12-20-19-8-4-3-5-15(19)9-11-21(20)22/h1-14H","YYGRIGYJXSQDQB-UHFFFAOYSA-N",0,1,0,9163,"http://pubchem.ncbi.nlm.nih.gov/compound/9163","chebi","Benzo[b]chrysene///BENZO(B)CHRYSENE///Benzo[c]tetraphene///2,3-Benzochrysene///3,4-Benzotetracene///3,4-Benztetraphene///3,4-Benzotetraphene///1,2:6,7-Dibenzophenanthrene///Naphth(2,1-a)anthracene///214-17-5///Benzo(c)tetraphene///2,3:7,8-Dibenzophenanthrene///NSC 89274///CCRIS 6760///EINECS 205-919-2///BRN 2051199///2,3-Benzchrysene///1,7-Dibenzophenanthrene///2,8-Dibenzophenanthrene///AC1L1SGM///BCR046_FLUKA///UNII-6ON074YM4G///Dibenzo-2,7,8-phenanthrene///6ON074YM4G///Dibenzo-2,3,7,8-phenanthrene///CHEBI:82399///CTK3I9058///YYGRIGYJXSQDQB-UHFFFAOYSA-N///NSC89274///ZINC1570231///NSC-89274///CJ-24716///LS-33704///PL000893///DB-045574///C19339///4-05-00-02721 (Beilstein Handbook Reference)///PENTACYCLO[12.8.0.0(2),(1)(1).0?,?.0(1)?,(2)?]DOCOSA-1(22),2(11),3,5,7,9,12,14,16,18,20-UNDECAENE",null,151527,"CHEBI:82399","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82399",null,"C22H14",{"$nulls":3},"InChI=1S/C22H14/c1-2-7-17-14-22-18(13-16(17)6-1)10-12-20-19-8-4-3-5-15(19)9-11-21(20)22/h1-14H","YYGRIGYJXSQDQB-UHFFFAOYSA-N",null,"C19339","http://www.genome.jp/dbget-bin/www_bget?C19339",null,null,"CPD-17680",278.109550448,"Benzo[b]chrysene","InChI=1S/C22H14/c1-2-7-17-14-22-18(13-16(17)6-1)10-12-20-19-8-4-3-5-15(19)9-11-21(20)22/h1-14H","YYGRIGYJXSQDQB-UHFFFAOYSA-N","InChI=1S/C22H14/c1-2-7-17-14-22-18(13-16(17)6-1)10-12-20-19-8-4-3-5-15(19)9-11-21(20)22/h1-14H","YYGRIGYJXSQDQB-UHFFFAOYSA-N",0,1,0,9163,"http://pubchem.ncbi.nlm.nih.gov/compound/9163","chebi","Benzo[b]chrysene///BENZO(B)CHRYSENE///Benzo[c]tetraphene///2,3-Benzochrysene///3,4-Benzotetracene///3,4-Benztetraphene///3,4-Benzotetraphene///1,2:6,7-Dibenzophenanthrene///Naphth(2,1-a)anthracene///214-17-5///Benzo(c)tetraphene///2,3:7,8-Dibenzophenanthrene///NSC 89274///CCRIS 6760///EINECS 205-919-2///BRN 2051199///2,3-Benzchrysene///1,7-Dibenzophenanthrene///2,8-Dibenzophenanthrene///AC1L1SGM///BCR046_FLUKA///UNII-6ON074YM4G///Dibenzo-2,7,8-phenanthrene///6ON074YM4G///Dibenzo-2,3,7,8-phenanthrene///CHEBI:82399///CTK3I9058///YYGRIGYJXSQDQB-UHFFFAOYSA-N///NSC89274///ZINC1570231///NSC-89274///CJ-24716///LS-33704///PL000893///DB-045574///C19339///4-05-00-02721 (Beilstein Handbook Reference)///PENTACYCLO[12.8.0.0(2),(1)(1).0?,?.0(1)?,(2)?]DOCOSA-1(22),2(11),3,5,7,9,12,14,16,18,20-UNDECAENE",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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89274///CCRIS 6760///EINECS 205-919-2///BRN 2051199///2,3-Benzchrysene///1,7-Dibenzophenanthrene///2,8-Dibenzophenanthrene///AC1L1SGM///BCR046_FLUKA///UNII-6ON074YM4G///Dibenzo-2,7,8-phenanthrene///6ON074YM4G///Dibenzo-2,3,7,8-phenanthrene///CHEBI:82399///CTK3I9058///YYGRIGYJXSQDQB-UHFFFAOYSA-N///NSC89274///ZINC1570231///NSC-89274///CJ-24716///LS-33704///PL000893///DB-045574///C19339///4-05-00-02721 (Beilstein Handbook Reference)///PENTACYCLO[12.8.0.0(2),(1)(1).0?,?.0(1)?,(2)?]DOCOSA-1(22),2(11),3,5,7,9,12,14,16,18,20-UNDECAENE",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3/t11-,12+,14-,15-/m1/s1","JFWLAFHHNSFQBT-AYRXBEOTSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3","JFWLAFHHNSFQBT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3/t11-,12+,14-,15-/m1/s1","JFWLAFHHNSFQBT-AYRXBEOTSA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3/t11-,12+,14-,15-/m1/s1","JFWLAFHHNSFQBT-AYRXBEOTSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3","JFWLAFHHNSFQBT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3/t11-,12+,14-,15-/m1/s1","JFWLAFHHNSFQBT-AYRXBEOTSA-N",0,0,0,25058192,"http://pubchem.ncbi.nlm.nih.gov/compound/25058192","chebi","dimethyl ethenylboronate///CHEBI:50984",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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-2.01510150677, 0.00054857990946]",{"v":0.000889641034146,"d":"8.90E-04"},"JFWLAFHHNSFQBT-AYRXBEOTSA-N",190742,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362","No description","C15H18O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3/t11-,12+,14-,15-/m1/s1","JFWLAFHHNSFQBT-AYRXBEOTSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3","JFWLAFHHNSFQBT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3/t11-,12+,14-,15-/m1/s1","JFWLAFHHNSFQBT-AYRXBEOTSA-N",0,0,0,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","chebi///hmdb","1-Nitrosopyrrolidine///N-NITROSOPYRROLIDINE///Pyrrolidine, 1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,190742,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362","No description","C15H18O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3/t11-,12+,14-,15-/m1/s1","JFWLAFHHNSFQBT-AYRXBEOTSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3","JFWLAFHHNSFQBT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3/t11-,12+,14-,15-/m1/s1","JFWLAFHHNSFQBT-AYRXBEOTSA-N",0,0,0,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","chebi///hmdb","1-Nitrosopyrrolidine///N-NITROSOPYRROLIDINE///Pyrrolidine, 1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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7882.19921875), (53.039512634277344, 6480.34765625), (55.018814086914062, 21940.712890625), (55.055126190185547, 4358.3974609375), (64.860588073730469, 5649.71044921875), (65.036026000976562, 5238.1962890625), (65.039466857910156, 124321.78125), (67.055007934570312, 5221.572265625), (68.99810791015625, 24943.501953125), (69.034286499023438, 3293.583251953125), (69.070877075195312, 4126.91259765625), (71.013648986816406, 20845.728515625), (79.01849365234375, 7843.2314453125), (79.054977416992188, 3859.5810546875), (81.070625305175781, 7822.02978515625), (82.450767517089844, 3483.4755859375), (83.086509704589844, 3530.176513671875), (84.676712036132812, 3223.029541015625), (91.054977416992188, 13705.79296875), (93.070846557617188, 4936.35205078125), (95.085929870605469, 5724.259765625), (97.029129028320312, 7687.728515625), (100.65383148193359, 3405.74853515625), (103.05498504638672, 6437.4189453125), (105.0704345703125, 7609.9765625), (107.04964447021484, 172706.34375), (107.08549499511719, 3301.8955078125), (108.052978515625, 5695.00048828125), (108.83086395263672, 3072.494873046875), (109.02940368652344, 6146.81982421875), (111.04454803466797, 69474.9609375), (111.08090972900391, 7637.6826171875), (117.07025909423828, 4453.7353515625), (119.04905700683594, 3985.257568359375), (121.02875518798828, 1886098.25), (122.03211212158203, 74605.5859375), (123.04450988769531, 4438.8818359375), (127.03992462158203, 4546.39599609375), (129.09133911132812, 3219.6083984375), (131.08589172363281, 6197.1728515625), (133.06550598144531, 3577.361328125), (133.10153198242188, 3964.947265625), (141.05499267578125, 3831.791259765625), (143.18603515625, 3693.3330078125), (147.04464721679688, 6008.1220703125), (149.02391052246094, 4557.1943359375), (149.0594482421875, 5823.7822265625), (153.0548095703125, 66063.8515625), (153.06744384765625, 4878.1201171875), (159.08036804199219, 6304.716796875), (161.05943298339844, 5220.32958984375), (164.04708862304688, 68736.5546875), (181.04977416992188, 85307.5078125), (181.06431579589844, 9367.6962890625), (182.05294799804688, 3159.289306640625), (192.0419921875, 40576.3125), (197.06031799316406, 4648.20751953125), (198.0675048828125, 13947.7333984375), (199.07469177246094, 5291.08251953125), (207.06544494628906, 66828.875), (226.06179809570312, 30338.60546875), (227.06951904296875, 4927.8916015625), (240.07862854003906, 4795.8046875), (241.08648681640625, 24671.169921875), (254.05712890625, 6789.62841796875), (255.06655883789062, 4624.197265625), (255.21290588378906, 3419.38134765625), (258.05197143554688, 26443.03125), (259.0556640625, 5973.42822265625), (259.09658813476562, 185741.171875), (260.09970092773438, 17381.93359375), (269.08120727539062, 26032.798828125), (286.048095703125, 37307.54296875), (301.0723876953125, 42262.74609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JFWLAFHHNSFQBT-AYRXBEOTSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000889641034146,"JFWLAFHHNSFQBT-AYRXBEOTSA-N",190742,null,null,"No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3/t11-,12+,14-,15-/m1/s1","JFWLAFHHNSFQBT-AYRXBEOTSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Untitled","InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3","JFWLAFHHNSFQBT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3/t11-,12+,14-,15-/m1/s1","JFWLAFHHNSFQBT-AYRXBEOTSA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,190742,null,null,"No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3/t11-,12+,14-,15-/m1/s1","JFWLAFHHNSFQBT-AYRXBEOTSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Untitled","InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3","JFWLAFHHNSFQBT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3/t11-,12+,14-,15-/m1/s1","JFWLAFHHNSFQBT-AYRXBEOTSA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity.","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1","NFHLHXVIHBGFKO-XHOOZROUSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"MONODICTYSIN B","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3","NFHLHXVIHBGFKO-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1","NFHLHXVIHBGFKO-XHOOZROUSA-N",0,1,0,16114919,"http://pubchem.ncbi.nlm.nih.gov/compound/16114919","chebi","MONODICTYSIN B///CHEMBL223073///CHEBI:66398///(1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-3,4a-dimethyl-1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one///BDBM50204915",null,80107,"CHEBI:66398","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66398","A member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8 and methyl groups at positions 3 and 4a (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity.","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1","NFHLHXVIHBGFKO-XHOOZROUSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"MONODICTYSIN B","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3","NFHLHXVIHBGFKO-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1","NFHLHXVIHBGFKO-XHOOZROUSA-N",0,1,0,16114919,"http://pubchem.ncbi.nlm.nih.gov/compound/16114919","chebi","MONODICTYSIN B///CHEMBL223073///CHEBI:66398///(1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-3,4a-dimethyl-1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one///BDBM50204915",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity.","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1","NFHLHXVIHBGFKO-XHOOZROUSA-N",{"$nulls":6},278.115423676,"MONODICTYSIN B","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3","NFHLHXVIHBGFKO-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1","NFHLHXVIHBGFKO-XHOOZROUSA-N",0,1,0,16114919,"http://pubchem.ncbi.nlm.nih.gov/compound/16114919","chebi","MONODICTYSIN B///CHEMBL223073///CHEBI:66398///(1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-3,4a-dimethyl-1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one///BDBM50204915",null,80107,"CHEBI:66398","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66398","A member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8 and methyl groups at positions 3 and 4a (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity.","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1","NFHLHXVIHBGFKO-XHOOZROUSA-N",{"$nulls":6},278.115423676,"MONODICTYSIN B","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3","NFHLHXVIHBGFKO-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1","NFHLHXVIHBGFKO-XHOOZROUSA-N",0,1,0,16114919,"http://pubchem.ncbi.nlm.nih.gov/compound/16114919","chebi","MONODICTYSIN B///CHEMBL223073///CHEBI:66398///(1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-3,4a-dimethyl-1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one///BDBM50204915",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity.","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1","NFHLHXVIHBGFKO-XHOOZROUSA-N",{"$nulls":6},278.115423676,"MONODICTYSIN B","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3","NFHLHXVIHBGFKO-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1","NFHLHXVIHBGFKO-XHOOZROUSA-N",0,1,0,16114919,"http://pubchem.ncbi.nlm.nih.gov/compound/16114919","chebi","MONODICTYSIN B///CHEMBL223073///CHEBI:66398///(1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-3,4a-dimethyl-1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one///BDBM50204915",null,80107,"CHEBI:66398","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66398","A member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8 and methyl groups at positions 3 and 4a (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity.","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1","NFHLHXVIHBGFKO-XHOOZROUSA-N",{"$nulls":6},278.115423676,"MONODICTYSIN B","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3","NFHLHXVIHBGFKO-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1","NFHLHXVIHBGFKO-XHOOZROUSA-N",0,1,0,16114919,"http://pubchem.ncbi.nlm.nih.gov/compound/16114919","chebi","MONODICTYSIN B///CHEMBL223073///CHEBI:66398///(1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-3,4a-dimethyl-1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one///BDBM50204915",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity.","C15H18O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1","NFHLHXVIHBGFKO-XHOOZROUSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"MONODICTYSIN B","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3","NFHLHXVIHBGFKO-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1","NFHLHXVIHBGFKO-XHOOZROUSA-N",0,1,0,16114919,"http://pubchem.ncbi.nlm.nih.gov/compound/16114919","chebi","MONODICTYSIN B///CHEMBL223073///CHEBI:66398///(1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-3,4a-dimethyl-1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one///BDBM50204915",null,80107,"CHEBI:66398","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66398","A member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8 and methyl groups at positions 3 and 4a (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity.","C15H18O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1","NFHLHXVIHBGFKO-XHOOZROUSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"MONODICTYSIN B","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3","NFHLHXVIHBGFKO-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1","NFHLHXVIHBGFKO-XHOOZROUSA-N",0,1,0,16114919,"http://pubchem.ncbi.nlm.nih.gov/compound/16114919","chebi","MONODICTYSIN B///CHEMBL223073///CHEBI:66398///(1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-3,4a-dimethyl-1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one///BDBM50204915",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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-2.01510150677, 0.00054857990946]",1.45035128261E-3,"MJBAYHFPSTXRRG-LIBKGXAOSA-N",176298,null,null,"No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3/t9-,11+,12-,15-/m0/s1","MJBAYHFPSTXRRG-LIBKGXAOSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Untitled","InChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3","MJBAYHFPSTXRRG-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3/t9-,11+,12-,15-/m0/s1","MJBAYHFPSTXRRG-LIBKGXAOSA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,176298,null,null,"No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3/t9-,11+,12-,15-/m0/s1","MJBAYHFPSTXRRG-LIBKGXAOSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Untitled","InChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3","MJBAYHFPSTXRRG-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3/t9-,11+,12-,15-/m0/s1","MJBAYHFPSTXRRG-LIBKGXAOSA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,176298,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3/t9-,11+,12-,15-/m0/s1","MJBAYHFPSTXRRG-LIBKGXAOSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3","MJBAYHFPSTXRRG-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3/t9-,11+,12-,15-/m0/s1","MJBAYHFPSTXRRG-LIBKGXAOSA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3/t9-,11+,12-,15-/m0/s1","MJBAYHFPSTXRRG-LIBKGXAOSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3","MJBAYHFPSTXRRG-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3/t9-,11+,12-,15-/m0/s1","MJBAYHFPSTXRRG-LIBKGXAOSA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3/t9-,11+,12-,15-/m0/s1","MJBAYHFPSTXRRG-LIBKGXAOSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3","MJBAYHFPSTXRRG-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3/t9-,11+,12-,15-/m0/s1","MJBAYHFPSTXRRG-LIBKGXAOSA-N",0,0,0,25058192,"http://pubchem.ncbi.nlm.nih.gov/compound/25058192","chebi","dimethyl ethenylboronate///CHEBI:50984",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,175216,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362","No description","C15H18O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H18O5/c1-12(2)4-8-3-9(5-16)13-7-14(13,15(8,19)6-12)11(18)20-10(13)17/h3,5,8,10,17,19H,4,6-7H2,1-2H3/t8-,10+,13+,14-,15-/m1/s1","NUXIJDWHHSFKHW-HMUFECAUSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-12(2)4-8-3-9(5-16)13-7-14(13,15(8,19)6-12)11(18)20-10(13)17/h3,5,8,10,17,19H,4,6-7H2,1-2H3","NUXIJDWHHSFKHW-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-12(2)4-8-3-9(5-16)13-7-14(13,15(8,19)6-12)11(18)20-10(13)17/h3,5,8,10,17,19H,4,6-7H2,1-2H3/t8-,10+,13+,14-,15-/m1/s1","NUXIJDWHHSFKHW-HMUFECAUSA-N",0,0,0,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","chebi///hmdb","1-Nitrosopyrrolidine///N-NITROSOPYRROLIDINE///Pyrrolidine, 1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,175216,null,null,"No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-12(2)4-8-3-9(5-16)13-7-14(13,15(8,19)6-12)11(18)20-10(13)17/h3,5,8,10,17,19H,4,6-7H2,1-2H3/t8-,10+,13+,14-,15-/m1/s1","NUXIJDWHHSFKHW-HMUFECAUSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Untitled","InChI=1S/C15H18O5/c1-12(2)4-8-3-9(5-16)13-7-14(13,15(8,19)6-12)11(18)20-10(13)17/h3,5,8,10,17,19H,4,6-7H2,1-2H3","NUXIJDWHHSFKHW-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-12(2)4-8-3-9(5-16)13-7-14(13,15(8,19)6-12)11(18)20-10(13)17/h3,5,8,10,17,19H,4,6-7H2,1-2H3/t8-,10+,13+,14-,15-/m1/s1","NUXIJDWHHSFKHW-HMUFECAUSA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,175214,null,null,"No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3/t9-,10-,13-,14-,15+/m0/s1","MRWMQWQOEBHSJT-ZOBYWKAUSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Untitled","InChI=1S/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3","MRWMQWQOEBHSJT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3/t9-,10-,13-,14-,15+/m0/s1","MRWMQWQOEBHSJT-ZOBYWKAUSA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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(181.04977416992188, 85307.5078125), (181.06431579589844, 9367.6962890625), (182.05294799804688, 3159.289306640625), (192.0419921875, 40576.3125), (197.06031799316406, 4648.20751953125), (198.0675048828125, 13947.7333984375), (199.07469177246094, 5291.08251953125), (207.06544494628906, 66828.875), (226.06179809570312, 30338.60546875), (227.06951904296875, 4927.8916015625), (240.07862854003906, 4795.8046875), (241.08648681640625, 24671.169921875), (254.05712890625, 6789.62841796875), (255.06655883789062, 4624.197265625), (255.21290588378906, 3419.38134765625), (258.05197143554688, 26443.03125), (259.0556640625, 5973.42822265625), (259.09658813476562, 185741.171875), (260.09970092773438, 17381.93359375), (269.08120727539062, 26032.798828125), (286.048095703125, 37307.54296875), (301.0723876953125, 42262.74609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MRWMQWQOEBHSJT-ZOBYWKAUSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00117323677412,"MRWMQWQOEBHSJT-ZOBYWKAUSA-N",175214,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3/t9-,10-,13-,14-,15+/m0/s1","MRWMQWQOEBHSJT-ZOBYWKAUSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3","MRWMQWQOEBHSJT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3/t9-,10-,13-,14-,15+/m0/s1","MRWMQWQOEBHSJT-ZOBYWKAUSA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,175214,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3/t9-,10-,13-,14-,15+/m0/s1","MRWMQWQOEBHSJT-ZOBYWKAUSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3","MRWMQWQOEBHSJT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3/t9-,10-,13-,14-,15+/m0/s1","MRWMQWQOEBHSJT-ZOBYWKAUSA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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(181.04977416992188, 85307.5078125), (181.06431579589844, 9367.6962890625), (182.05294799804688, 3159.289306640625), (192.0419921875, 40576.3125), (197.06031799316406, 4648.20751953125), (198.0675048828125, 13947.7333984375), (199.07469177246094, 5291.08251953125), (207.06544494628906, 66828.875), (226.06179809570312, 30338.60546875), (227.06951904296875, 4927.8916015625), (240.07862854003906, 4795.8046875), (241.08648681640625, 24671.169921875), (254.05712890625, 6789.62841796875), (255.06655883789062, 4624.197265625), (255.21290588378906, 3419.38134765625), (258.05197143554688, 26443.03125), (259.0556640625, 5973.42822265625), (259.09658813476562, 185741.171875), (260.09970092773438, 17381.93359375), (269.08120727539062, 26032.798828125), (286.048095703125, 37307.54296875), (301.0723876953125, 42262.74609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MRWMQWQOEBHSJT-ZOBYWKAUSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00117323677412,"MRWMQWQOEBHSJT-ZOBYWKAUSA-N",175214,null,null,"No description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3/t9-,10-,13-,14-,15+/m0/s1","MRWMQWQOEBHSJT-ZOBYWKAUSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3","MRWMQWQOEBHSJT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3/t9-,10-,13-,14-,15+/m0/s1","MRWMQWQOEBHSJT-ZOBYWKAUSA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,175214,null,null,"No description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3/t9-,10-,13-,14-,15+/m0/s1","MRWMQWQOEBHSJT-ZOBYWKAUSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3","MRWMQWQOEBHSJT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3/t9-,10-,13-,14-,15+/m0/s1","MRWMQWQOEBHSJT-ZOBYWKAUSA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,197707,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362","No description","C15H18O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3/b5-4+","HYZZSDLHLBRPDT-SNAWJCMRSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3","HYZZSDLHLBRPDT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3/b5-4+","HYZZSDLHLBRPDT-SNAWJCMRSA-N",0,0,0,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","chebi///hmdb","1-Nitrosopyrrolidine///N-NITROSOPYRROLIDINE///Pyrrolidine, 1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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(181.04977416992188, 85307.5078125), (181.06431579589844, 9367.6962890625), (182.05294799804688, 3159.289306640625), (192.0419921875, 40576.3125), (197.06031799316406, 4648.20751953125), (198.0675048828125, 13947.7333984375), (199.07469177246094, 5291.08251953125), (207.06544494628906, 66828.875), (226.06179809570312, 30338.60546875), (227.06951904296875, 4927.8916015625), (240.07862854003906, 4795.8046875), (241.08648681640625, 24671.169921875), (254.05712890625, 6789.62841796875), (255.06655883789062, 4624.197265625), (255.21290588378906, 3419.38134765625), (258.05197143554688, 26443.03125), (259.0556640625, 5973.42822265625), (259.09658813476562, 185741.171875), (260.09970092773438, 17381.93359375), (269.08120727539062, 26032.798828125), (286.048095703125, 37307.54296875), (301.0723876953125, 42262.74609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HYZZSDLHLBRPDT-SNAWJCMRSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",5.40376549615E-3,"HYZZSDLHLBRPDT-SNAWJCMRSA-N",197707,null,null,"No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3/b5-4+","HYZZSDLHLBRPDT-SNAWJCMRSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Untitled","InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3","HYZZSDLHLBRPDT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3/b5-4+","HYZZSDLHLBRPDT-SNAWJCMRSA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,197707,null,null,"No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3/b5-4+","HYZZSDLHLBRPDT-SNAWJCMRSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Untitled","InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3","HYZZSDLHLBRPDT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3/b5-4+","HYZZSDLHLBRPDT-SNAWJCMRSA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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-2.01510150677, 0.00054857990946]",5.40376549615E-3,"HYZZSDLHLBRPDT-SNAWJCMRSA-N",197707,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3/b5-4+","HYZZSDLHLBRPDT-SNAWJCMRSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3","HYZZSDLHLBRPDT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3/b5-4+","HYZZSDLHLBRPDT-SNAWJCMRSA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,197707,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3/b5-4+","HYZZSDLHLBRPDT-SNAWJCMRSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3","HYZZSDLHLBRPDT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3/b5-4+","HYZZSDLHLBRPDT-SNAWJCMRSA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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-2.01510150677, 0.00054857990946]",5.40376549615E-3,"HYZZSDLHLBRPDT-SNAWJCMRSA-N",197707,null,null,"No description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3/b5-4+","HYZZSDLHLBRPDT-SNAWJCMRSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3","HYZZSDLHLBRPDT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3/b5-4+","HYZZSDLHLBRPDT-SNAWJCMRSA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,197707,null,null,"No description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3/b5-4+","HYZZSDLHLBRPDT-SNAWJCMRSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3","HYZZSDLHLBRPDT-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-3-4-5-6-15(19-2)8-10-7-12(16)14(18)13(17)11(10)9-20-15/h3-5,7,16-18H,1,6,8-9H2,2H3/b5-4+","HYZZSDLHLBRPDT-SNAWJCMRSA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15?/m1/s1","UUDKOVSZNMZKND-BGSNJESASA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)","UUDKOVSZNMZKND-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15?/m1/s1","UUDKOVSZNMZKND-BGSNJESASA-N",0,0,0,25058192,"http://pubchem.ncbi.nlm.nih.gov/compound/25058192","chebi","dimethyl ethenylboronate///CHEBI:50984",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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-2.01510150677, 0.00054857990946]",0.000799712883423,"UUDKOVSZNMZKND-BGSNJESASA-N",170027,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362","No description","C15H18O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15?/m1/s1","UUDKOVSZNMZKND-BGSNJESASA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)","UUDKOVSZNMZKND-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15?/m1/s1","UUDKOVSZNMZKND-BGSNJESASA-N",0,0,0,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","chebi///hmdb","1-Nitrosopyrrolidine///N-NITROSOPYRROLIDINE///Pyrrolidine, 1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,170027,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362","No description","C15H18O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15?/m1/s1","UUDKOVSZNMZKND-BGSNJESASA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)","UUDKOVSZNMZKND-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15?/m1/s1","UUDKOVSZNMZKND-BGSNJESASA-N",0,0,0,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","chebi///hmdb","1-Nitrosopyrrolidine///N-NITROSOPYRROLIDINE///Pyrrolidine, 1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,170027,null,null,"No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15?/m1/s1","UUDKOVSZNMZKND-BGSNJESASA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Untitled","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)","UUDKOVSZNMZKND-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15?/m1/s1","UUDKOVSZNMZKND-BGSNJESASA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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(181.04977416992188, 85307.5078125), (181.06431579589844, 9367.6962890625), (182.05294799804688, 3159.289306640625), (192.0419921875, 40576.3125), (197.06031799316406, 4648.20751953125), (198.0675048828125, 13947.7333984375), (199.07469177246094, 5291.08251953125), (207.06544494628906, 66828.875), (226.06179809570312, 30338.60546875), (227.06951904296875, 4927.8916015625), (240.07862854003906, 4795.8046875), (241.08648681640625, 24671.169921875), (254.05712890625, 6789.62841796875), (255.06655883789062, 4624.197265625), (255.21290588378906, 3419.38134765625), (258.05197143554688, 26443.03125), (259.0556640625, 5973.42822265625), (259.09658813476562, 185741.171875), (260.09970092773438, 17381.93359375), (269.08120727539062, 26032.798828125), (286.048095703125, 37307.54296875), (301.0723876953125, 42262.74609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UUDKOVSZNMZKND-BGSNJESASA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000799712883423,"UUDKOVSZNMZKND-BGSNJESASA-N",170027,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15?/m1/s1","UUDKOVSZNMZKND-BGSNJESASA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)","UUDKOVSZNMZKND-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15?/m1/s1","UUDKOVSZNMZKND-BGSNJESASA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,170027,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15?/m1/s1","UUDKOVSZNMZKND-BGSNJESASA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)","UUDKOVSZNMZKND-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15?/m1/s1","UUDKOVSZNMZKND-BGSNJESASA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-15(2)4-8-9(5-15)13(17)10-6-20-11(16)3-7(10)12(8)14(18)19/h11,16-17H,3-6H2,1-2H3,(H,18,19)","KRBDAQMTRKFVFA-UHFFFAOYSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-15(2)4-8-9(5-15)13(17)10-6-20-11(16)3-7(10)12(8)14(18)19/h11,16-17H,3-6H2,1-2H3,(H,18,19)","KRBDAQMTRKFVFA-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-15(2)4-8-9(5-15)13(17)10-6-20-11(16)3-7(10)12(8)14(18)19/h11,16-17H,3-6H2,1-2H3,(H,18,19)","KRBDAQMTRKFVFA-UHFFFAOYSA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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(181.04977416992188, 85307.5078125), (181.06431579589844, 9367.6962890625), (182.05294799804688, 3159.289306640625), (192.0419921875, 40576.3125), (197.06031799316406, 4648.20751953125), (198.0675048828125, 13947.7333984375), (199.07469177246094, 5291.08251953125), (207.06544494628906, 66828.875), (226.06179809570312, 30338.60546875), (227.06951904296875, 4927.8916015625), (240.07862854003906, 4795.8046875), (241.08648681640625, 24671.169921875), (254.05712890625, 6789.62841796875), (255.06655883789062, 4624.197265625), (255.21290588378906, 3419.38134765625), (258.05197143554688, 26443.03125), (259.0556640625, 5973.42822265625), (259.09658813476562, 185741.171875), (260.09970092773438, 17381.93359375), (269.08120727539062, 26032.798828125), (286.048095703125, 37307.54296875), (301.0723876953125, 42262.74609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KRBDAQMTRKFVFA-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000938573241051,"KRBDAQMTRKFVFA-UHFFFAOYSA-N",167413,"CHEBI:50984","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50984","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-15(2)4-8-9(5-15)13(17)10-6-20-11(16)3-7(10)12(8)14(18)19/h11,16-17H,3-6H2,1-2H3,(H,18,19)","KRBDAQMTRKFVFA-UHFFFAOYSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-15(2)4-8-9(5-15)13(17)10-6-20-11(16)3-7(10)12(8)14(18)19/h11,16-17H,3-6H2,1-2H3,(H,18,19)","KRBDAQMTRKFVFA-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-15(2)4-8-9(5-15)13(17)10-6-20-11(16)3-7(10)12(8)14(18)19/h11,16-17H,3-6H2,1-2H3,(H,18,19)","KRBDAQMTRKFVFA-UHFFFAOYSA-N",0,0,0,25058192,"http://pubchem.ncbi.nlm.nih.gov/compound/25058192","chebi","dimethyl ethenylboronate///CHEBI:50984",null,167413,"CHEBI:50984","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50984","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-15(2)4-8-9(5-15)13(17)10-6-20-11(16)3-7(10)12(8)14(18)19/h11,16-17H,3-6H2,1-2H3,(H,18,19)","KRBDAQMTRKFVFA-UHFFFAOYSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-15(2)4-8-9(5-15)13(17)10-6-20-11(16)3-7(10)12(8)14(18)19/h11,16-17H,3-6H2,1-2H3,(H,18,19)","KRBDAQMTRKFVFA-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-15(2)4-8-9(5-15)13(17)10-6-20-11(16)3-7(10)12(8)14(18)19/h11,16-17H,3-6H2,1-2H3,(H,18,19)","KRBDAQMTRKFVFA-UHFFFAOYSA-N",0,0,0,25058192,"http://pubchem.ncbi.nlm.nih.gov/compound/25058192","chebi","dimethyl ethenylboronate///CHEBI:50984",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,167413,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362","No description","C15H18O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H18O5/c1-15(2)4-8-9(5-15)13(17)10-6-20-11(16)3-7(10)12(8)14(18)19/h11,16-17H,3-6H2,1-2H3,(H,18,19)","KRBDAQMTRKFVFA-UHFFFAOYSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-15(2)4-8-9(5-15)13(17)10-6-20-11(16)3-7(10)12(8)14(18)19/h11,16-17H,3-6H2,1-2H3,(H,18,19)","KRBDAQMTRKFVFA-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-15(2)4-8-9(5-15)13(17)10-6-20-11(16)3-7(10)12(8)14(18)19/h11,16-17H,3-6H2,1-2H3,(H,18,19)","KRBDAQMTRKFVFA-UHFFFAOYSA-N",0,0,0,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","chebi///hmdb","1-Nitrosopyrrolidine///N-NITROSOPYRROLIDINE///Pyrrolidine, 1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,167413,null,null,"No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-15(2)4-8-9(5-15)13(17)10-6-20-11(16)3-7(10)12(8)14(18)19/h11,16-17H,3-6H2,1-2H3,(H,18,19)","KRBDAQMTRKFVFA-UHFFFAOYSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Untitled","InChI=1S/C15H18O5/c1-15(2)4-8-9(5-15)13(17)10-6-20-11(16)3-7(10)12(8)14(18)19/h11,16-17H,3-6H2,1-2H3,(H,18,19)","KRBDAQMTRKFVFA-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-15(2)4-8-9(5-15)13(17)10-6-20-11(16)3-7(10)12(8)14(18)19/h11,16-17H,3-6H2,1-2H3,(H,18,19)","KRBDAQMTRKFVFA-UHFFFAOYSA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: 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1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,193279,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362","No description","C15H18O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3/t9-,11+,13-/m1/s1","ZJXXJTICUDDUSG-SUZMYJTESA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3","ZJXXJTICUDDUSG-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3/t9-,11+,13-/m1/s1","ZJXXJTICUDDUSG-SUZMYJTESA-N",0,0,0,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","chebi///hmdb","1-Nitrosopyrrolidine///N-NITROSOPYRROLIDINE///Pyrrolidine, 1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,193279,null,null,"No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3/t9-,11+,13-/m1/s1","ZJXXJTICUDDUSG-SUZMYJTESA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Untitled","InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3","ZJXXJTICUDDUSG-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3/t9-,11+,13-/m1/s1","ZJXXJTICUDDUSG-SUZMYJTESA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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(181.04977416992188, 85307.5078125), (181.06431579589844, 9367.6962890625), (182.05294799804688, 3159.289306640625), (192.0419921875, 40576.3125), (197.06031799316406, 4648.20751953125), (198.0675048828125, 13947.7333984375), (199.07469177246094, 5291.08251953125), (207.06544494628906, 66828.875), (226.06179809570312, 30338.60546875), (227.06951904296875, 4927.8916015625), (240.07862854003906, 4795.8046875), (241.08648681640625, 24671.169921875), (254.05712890625, 6789.62841796875), (255.06655883789062, 4624.197265625), (255.21290588378906, 3419.38134765625), (258.05197143554688, 26443.03125), (259.0556640625, 5973.42822265625), (259.09658813476562, 185741.171875), (260.09970092773438, 17381.93359375), (269.08120727539062, 26032.798828125), (286.048095703125, 37307.54296875), (301.0723876953125, 42262.74609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZJXXJTICUDDUSG-SUZMYJTESA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.17329600269E-3,"ZJXXJTICUDDUSG-SUZMYJTESA-N",193279,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3/t9-,11+,13-/m1/s1","ZJXXJTICUDDUSG-SUZMYJTESA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3","ZJXXJTICUDDUSG-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3/t9-,11+,13-/m1/s1","ZJXXJTICUDDUSG-SUZMYJTESA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,193279,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3/t9-,11+,13-/m1/s1","ZJXXJTICUDDUSG-SUZMYJTESA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3","ZJXXJTICUDDUSG-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3/t9-,11+,13-/m1/s1","ZJXXJTICUDDUSG-SUZMYJTESA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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-2.01510150677, 0.00054857990946]",2.17329600269E-3,"ZJXXJTICUDDUSG-SUZMYJTESA-N",193279,null,null,"No description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3/t9-,11+,13-/m1/s1","ZJXXJTICUDDUSG-SUZMYJTESA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3","ZJXXJTICUDDUSG-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3/t9-,11+,13-/m1/s1","ZJXXJTICUDDUSG-SUZMYJTESA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,193279,null,null,"No description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3/t9-,11+,13-/m1/s1","ZJXXJTICUDDUSG-SUZMYJTESA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3","ZJXXJTICUDDUSG-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3/t9-,11+,13-/m1/s1","ZJXXJTICUDDUSG-SUZMYJTESA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, 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9CI",null,5152,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362",null,"C15H18O5","HMDB37325","http://www.hmdb.ca/metabolites/HMDB37325",null,"InChI=1S/C15H18O5/c1-9(16)4-5-11(10(2)14(18)19)8-12-13(17)6-7-15(12,3)20/h6-8,11,20H,2,4-5H2,1,3H3,(H,18,19)/b12-8+","ARZDSTJTDVJYCF-XYOKQWHBSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"Achimilic acid","InChI=1S/C15H18O5/c1-9(16)4-5-11(10(2)14(18)19)8-12-13(17)6-7-15(12,3)20/h6-8,11,20H,2,4-5H2,1,3H3,(H,18,19)","ARZDSTJTDVJYCF-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-9(16)4-5-11(10(2)14(18)19)8-12-13(17)6-7-15(12,3)20/h6-8,11,20H,2,4-5H2,1,3H3,(H,18,19)/b12-8+","ARZDSTJTDVJYCF-XYOKQWHBSA-N",0,1,0,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","hmdb","3-[(2-Hydroxy-2-methyl-5-oxo-3-cyclopenten-1-ylidene)methyl]-2-methylene-6-oxoheptanoic acid, 9CI",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,191773,null,null,"No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9-,12+,14+,15-/m1/s1","MWCGPXUTXLUBCW-ASGATMAYSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Untitled","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3","MWCGPXUTXLUBCW-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9-,12+,14+,15-/m1/s1","MWCGPXUTXLUBCW-ASGATMAYSA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,191773,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9-,12+,14+,15-/m1/s1","MWCGPXUTXLUBCW-ASGATMAYSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3","MWCGPXUTXLUBCW-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9-,12+,14+,15-/m1/s1","MWCGPXUTXLUBCW-ASGATMAYSA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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-2.01510150677, 0.00054857990946]",0.00237734015433,"MWCGPXUTXLUBCW-ASGATMAYSA-N",191773,null,null,"No description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9-,12+,14+,15-/m1/s1","MWCGPXUTXLUBCW-ASGATMAYSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3","MWCGPXUTXLUBCW-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9-,12+,14+,15-/m1/s1","MWCGPXUTXLUBCW-ASGATMAYSA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,191773,null,null,"No description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9-,12+,14+,15-/m1/s1","MWCGPXUTXLUBCW-ASGATMAYSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3","MWCGPXUTXLUBCW-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9-,12+,14+,15-/m1/s1","MWCGPXUTXLUBCW-ASGATMAYSA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9-,12+,14+,15-/m1/s1","MWCGPXUTXLUBCW-ASGATMAYSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3","MWCGPXUTXLUBCW-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9-,12+,14+,15-/m1/s1","MWCGPXUTXLUBCW-ASGATMAYSA-N",0,0,0,25058192,"http://pubchem.ncbi.nlm.nih.gov/compound/25058192","chebi","dimethyl ethenylboronate///CHEBI:50984",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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synthase.","C15H18O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3/t10-,11-,14-/m0/s1","XXYRTFCLQHKIDU-MJVIPROJSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"CHEBI:66089","InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3","XXYRTFCLQHKIDU-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3/t10-,11-,14-/m0/s1","XXYRTFCLQHKIDU-MJVIPROJSA-N",0,1,0,13918473,"http://pubchem.ncbi.nlm.nih.gov/compound/13918473","chebi","CHEBI:66089///CHEMBL508537///(4S,5S)-5-[(3S)-3-hydroxy-2-methyl-5-oxocyclopent-1-en-1-yl]-3-methylidene-4-(3-oxobutyl)dihydrofuran-2(3H)-one///(4S,5S)-5-[(3S)-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one",null,144947,"CHEBI:66089","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66089","A sesquiterpene lactone isolated from Artemisia rutifolia and Artemisia iwayomogi and has been shown to inhibit nitric oxide 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(107.08549499511719, 3301.8955078125), (108.052978515625, 5695.00048828125), (108.83086395263672, 3072.494873046875), (109.02940368652344, 6146.81982421875), (111.04454803466797, 69474.9609375), (111.08090972900391, 7637.6826171875), (117.07025909423828, 4453.7353515625), (119.04905700683594, 3985.257568359375), (121.02875518798828, 1886098.25), (122.03211212158203, 74605.5859375), (123.04450988769531, 4438.8818359375), (127.03992462158203, 4546.39599609375), (129.09133911132812, 3219.6083984375), (131.08589172363281, 6197.1728515625), (133.06550598144531, 3577.361328125), (133.10153198242188, 3964.947265625), (141.05499267578125, 3831.791259765625), (143.18603515625, 3693.3330078125), (147.04464721679688, 6008.1220703125), (149.02391052246094, 4557.1943359375), (149.0594482421875, 5823.7822265625), (153.0548095703125, 66063.8515625), (153.06744384765625, 4878.1201171875), (159.08036804199219, 6304.716796875), (161.05943298339844, 5220.32958984375), (164.04708862304688, 68736.5546875), (181.04977416992188, 85307.5078125), (181.06431579589844, 9367.6962890625), (182.05294799804688, 3159.289306640625), (192.0419921875, 40576.3125), (197.06031799316406, 4648.20751953125), (198.0675048828125, 13947.7333984375), (199.07469177246094, 5291.08251953125), (207.06544494628906, 66828.875), (226.06179809570312, 30338.60546875), (227.06951904296875, 4927.8916015625), (240.07862854003906, 4795.8046875), (241.08648681640625, 24671.169921875), (254.05712890625, 6789.62841796875), (255.06655883789062, 4624.197265625), (255.21290588378906, 3419.38134765625), (258.05197143554688, 26443.03125), (259.0556640625, 5973.42822265625), (259.09658813476562, 185741.171875), (260.09970092773438, 17381.93359375), (269.08120727539062, 26032.798828125), (286.048095703125, 37307.54296875), (301.0723876953125, 42262.74609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XXYRTFCLQHKIDU-MJVIPROJSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.018182859803,"XXYRTFCLQHKIDU-MJVIPROJSA-N",144947,"CHEBI:66089","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66089","A sesquiterpene lactone isolated from Artemisia rutifolia and Artemisia iwayomogi and has been shown to inhibit nitric oxide synthase.","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3/t10-,11-,14-/m0/s1","XXYRTFCLQHKIDU-MJVIPROJSA-N",{"$nulls":6},278.115423676,"CHEBI:66089","InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3","XXYRTFCLQHKIDU-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3/t10-,11-,14-/m0/s1","XXYRTFCLQHKIDU-MJVIPROJSA-N",0,1,0,13918473,"http://pubchem.ncbi.nlm.nih.gov/compound/13918473","chebi","CHEBI:66089///CHEMBL508537///(4S,5S)-5-[(3S)-3-hydroxy-2-methyl-5-oxocyclopent-1-en-1-yl]-3-methylidene-4-(3-oxobutyl)dihydrofuran-2(3H)-one///(4S,5S)-5-[(3S)-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one",null,144947,"CHEBI:66089","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66089","A sesquiterpene lactone isolated from Artemisia rutifolia and Artemisia iwayomogi and has been shown to inhibit nitric oxide synthase.","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3/t10-,11-,14-/m0/s1","XXYRTFCLQHKIDU-MJVIPROJSA-N",{"$nulls":6},278.115423676,"CHEBI:66089","InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3","XXYRTFCLQHKIDU-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3/t10-,11-,14-/m0/s1","XXYRTFCLQHKIDU-MJVIPROJSA-N",0,1,0,13918473,"http://pubchem.ncbi.nlm.nih.gov/compound/13918473","chebi","CHEBI:66089///CHEMBL508537///(4S,5S)-5-[(3S)-3-hydroxy-2-methyl-5-oxocyclopent-1-en-1-yl]-3-methylidene-4-(3-oxobutyl)dihydrofuran-2(3H)-one///(4S,5S)-5-[(3S)-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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major species at pH 7.3.","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1","UUDKOVSZNMZKND-BDAURDKOSA-N",{"$nulls":6},278.115423676,"Pentalenolactone F","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)","UUDKOVSZNMZKND-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1","UUDKOVSZNMZKND-BDAURDKOSA-N",0,1,0,11065764,"http://pubchem.ncbi.nlm.nih.gov/compound/11065764","chebi","Pentalenolactone F///85416-36-0///(2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7a',9a'-hexahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid///CHEBI:70809///C20397",null,124298,"CHEBI:70789///CHEBI:70809","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70789///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70809","A tetracyclic sesquiterpene lactone obtained by formal epoxidation of the 4-methylene group of pentalenolactone E.///A monocarboxylic acid anion that is the conjugate base of pentalenolactone F, obtained by deprotonation of the carboxy group; major species at pH 7.3.","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1","UUDKOVSZNMZKND-BDAURDKOSA-N",{"$nulls":6},278.115423676,"Pentalenolactone F","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)","UUDKOVSZNMZKND-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1","UUDKOVSZNMZKND-BDAURDKOSA-N",0,1,0,11065764,"http://pubchem.ncbi.nlm.nih.gov/compound/11065764","chebi","Pentalenolactone F///85416-36-0///(2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7a',9a'-hexahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid///CHEBI:70809///C20397",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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major species at pH 7.3.","C15H18O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1","UUDKOVSZNMZKND-BDAURDKOSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"Pentalenolactone F","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)","UUDKOVSZNMZKND-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1","UUDKOVSZNMZKND-BDAURDKOSA-N",0,1,0,11065764,"http://pubchem.ncbi.nlm.nih.gov/compound/11065764","chebi","Pentalenolactone F///85416-36-0///(2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7a',9a'-hexahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid///CHEBI:70809///C20397",null,124298,"CHEBI:70789///CHEBI:70809","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70789///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70809","A tetracyclic sesquiterpene lactone obtained by formal epoxidation of the 4-methylene group of pentalenolactone E.///A monocarboxylic acid anion that is the conjugate base of pentalenolactone F, obtained by deprotonation of the carboxy group; major species at pH 7.3.","C15H18O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1","UUDKOVSZNMZKND-BDAURDKOSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"Pentalenolactone F","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)","UUDKOVSZNMZKND-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1","UUDKOVSZNMZKND-BDAURDKOSA-N",0,1,0,11065764,"http://pubchem.ncbi.nlm.nih.gov/compound/11065764","chebi","Pentalenolactone F///85416-36-0///(2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7a',9a'-hexahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid///CHEBI:70809///C20397",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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major species at pH 7.3.","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1","UUDKOVSZNMZKND-BDAURDKOSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Pentalenolactone F","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)","UUDKOVSZNMZKND-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1","UUDKOVSZNMZKND-BDAURDKOSA-N",0,1,0,11065764,"http://pubchem.ncbi.nlm.nih.gov/compound/11065764","chebi","Pentalenolactone F///85416-36-0///(2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7a',9a'-hexahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid///CHEBI:70809///C20397",null,124298,"CHEBI:70789///CHEBI:70809","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70789///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70809","A tetracyclic sesquiterpene lactone obtained by formal epoxidation of the 4-methylene group of pentalenolactone E.///A monocarboxylic acid anion that is the conjugate base of pentalenolactone F, obtained by deprotonation of the carboxy group; major species at pH 7.3.","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1","UUDKOVSZNMZKND-BDAURDKOSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Pentalenolactone F","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)","UUDKOVSZNMZKND-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1","UUDKOVSZNMZKND-BDAURDKOSA-N",0,1,0,11065764,"http://pubchem.ncbi.nlm.nih.gov/compound/11065764","chebi","Pentalenolactone F///85416-36-0///(2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7a',9a'-hexahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid///CHEBI:70809///C20397",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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major species at pH 7.3.","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1","UUDKOVSZNMZKND-BDAURDKOSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Pentalenolactone F","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)","UUDKOVSZNMZKND-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1","UUDKOVSZNMZKND-BDAURDKOSA-N",0,1,0,11065764,"http://pubchem.ncbi.nlm.nih.gov/compound/11065764","chebi","Pentalenolactone F///85416-36-0///(2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7a',9a'-hexahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid///CHEBI:70809///C20397",null,124298,"CHEBI:70789///CHEBI:70809","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70789///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70809","A tetracyclic sesquiterpene lactone obtained by formal epoxidation of the 4-methylene group of pentalenolactone E.///A monocarboxylic acid anion that is the conjugate base of pentalenolactone F, obtained by deprotonation of the carboxy group; major species at pH 7.3.","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1","UUDKOVSZNMZKND-BDAURDKOSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Pentalenolactone F","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)","UUDKOVSZNMZKND-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1","UUDKOVSZNMZKND-BDAURDKOSA-N",0,1,0,11065764,"http://pubchem.ncbi.nlm.nih.gov/compound/11065764","chebi","Pentalenolactone F///85416-36-0///(2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7a',9a'-hexahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid///CHEBI:70809///C20397",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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A///CHEBI:3850///PL053099///(1S,2R,6S,9R,12R,15R)-15-HYDROXY-1-METHYL-5-METHYLIDENE-3,11-DIOXATETRACYCLO[7.5.1.0(2),?.0(1)(2),(1)?]PENTADECANE-4,14-DIONE",null,29792,"CHEBI:3850","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3850",null,"C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-7-9-4-3-8-6-19-11-5-10(16)14(2,15(8,11)18)12(9)20-13(7)17/h8-9,11-12,18H,1,3-6H2,2H3/t8-,9+,11-,12-,14+,15+/m1/s1","FMMLMVQJDDLENY-IUYSZMJMSA-N",null,"C09363","http://www.genome.jp/dbget-bin/www_bget?C09363",{"$nulls":3},278.115423676,"Conchosin A","InChI=1S/C15H18O5/c1-7-9-4-3-8-6-19-11-5-10(16)14(2,15(8,11)18)12(9)20-13(7)17/h8-9,11-12,18H,1,3-6H2,2H3","FMMLMVQJDDLENY-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-9-4-3-8-6-19-11-5-10(16)14(2,15(8,11)18)12(9)20-13(7)17/h8-9,11-12,18H,1,3-6H2,2H3/t8-,9+,11-,12-,14+,15+/m1/s1","FMMLMVQJDDLENY-IUYSZMJMSA-N",0,1,0,442183,"http://pubchem.ncbi.nlm.nih.gov/compound/442183","chebi","Conchosin 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1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,72572,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362",null,"C15H18O5","HMDB33262","http://www.hmdb.ca/metabolites/HMDB33262",null,"InChI=1S/C15H18O5/c1-6-4-8-9(5-11(6)17)14(19)13(18)7-2-3-10(16)15(20)12(7)8/h4-5,7,10,12-13,15-18,20H,2-3H2,1H3","MBBMNXMKZBEZIP-UHFFFAOYSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"Solanolone","InChI=1S/C15H18O5/c1-6-4-8-9(5-11(6)17)14(19)13(18)7-2-3-10(16)15(20)12(7)8/h4-5,7,10,12-13,15-18,20H,2-3H2,1H3","MBBMNXMKZBEZIP-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-6-4-8-9(5-11(6)17)14(19)13(18)7-2-3-10(16)15(20)12(7)8/h4-5,7,10,12-13,15-18,20H,2-3H2,1H3","MBBMNXMKZBEZIP-UHFFFAOYSA-N",0,1,0,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","hmdb","1-Nitrosopyrrolidine///N-NITROSOPYRROLIDINE///Pyrrolidine, 1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. 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2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, 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(Z)-///61748-06-9///61748-21-8",null,166194,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-7-10(17)12(19)9(13(20)11(7)18)15(4)6-8(16)5-14(15,2)3/h17,20H,5-6H2,1-4H3/t15-/m1/s1","RYHRRJFIOGTROH-OAHLLOKOSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-7-10(17)12(19)9(13(20)11(7)18)15(4)6-8(16)5-14(15,2)3/h17,20H,5-6H2,1-4H3","RYHRRJFIOGTROH-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-10(17)12(19)9(13(20)11(7)18)15(4)6-8(16)5-14(15,2)3/h17,20H,5-6H2,1-4H3/t15-/m1/s1","RYHRRJFIOGTROH-OAHLLOKOSA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, 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description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-7-10(17)12(19)9(13(20)11(7)18)15(4)6-8(16)5-14(15,2)3/h17,20H,5-6H2,1-4H3/t15-/m1/s1","RYHRRJFIOGTROH-OAHLLOKOSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-7-10(17)12(19)9(13(20)11(7)18)15(4)6-8(16)5-14(15,2)3/h17,20H,5-6H2,1-4H3","RYHRRJFIOGTROH-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-10(17)12(19)9(13(20)11(7)18)15(4)6-8(16)5-14(15,2)3/h17,20H,5-6H2,1-4H3/t15-/m1/s1","RYHRRJFIOGTROH-OAHLLOKOSA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-7-10(17)12(19)9(13(20)11(7)18)15(4)6-8(16)5-14(15,2)3/h17,20H,5-6H2,1-4H3/t15-/m1/s1","RYHRRJFIOGTROH-OAHLLOKOSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-7-10(17)12(19)9(13(20)11(7)18)15(4)6-8(16)5-14(15,2)3/h17,20H,5-6H2,1-4H3","RYHRRJFIOGTROH-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-10(17)12(19)9(13(20)11(7)18)15(4)6-8(16)5-14(15,2)3/h17,20H,5-6H2,1-4H3/t15-/m1/s1","RYHRRJFIOGTROH-OAHLLOKOSA-N",0,0,0,25058192,"http://pubchem.ncbi.nlm.nih.gov/compound/25058192","chebi","dimethyl ethenylboronate///CHEBI:50984",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9+,12+,14+,15+/m1/s1","NFHLHXVIHBGFKO-PSURCNCJSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3","NFHLHXVIHBGFKO-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9+,12+,14+,15+/m1/s1","NFHLHXVIHBGFKO-PSURCNCJSA-N",0,0,0,25058192,"http://pubchem.ncbi.nlm.nih.gov/compound/25058192","chebi","dimethyl ethenylboronate///CHEBI:50984",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,195375,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362","No description","C15H18O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9+,12+,14+,15+/m1/s1","NFHLHXVIHBGFKO-PSURCNCJSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3","NFHLHXVIHBGFKO-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9+,12+,14+,15+/m1/s1","NFHLHXVIHBGFKO-PSURCNCJSA-N",0,0,0,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","chebi///hmdb","1-Nitrosopyrrolidine///N-NITROSOPYRROLIDINE///Pyrrolidine, 1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,195375,null,null,"No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9+,12+,14+,15+/m1/s1","NFHLHXVIHBGFKO-PSURCNCJSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Untitled","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3","NFHLHXVIHBGFKO-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9+,12+,14+,15+/m1/s1","NFHLHXVIHBGFKO-PSURCNCJSA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,175703,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-7-9(16)11(18)8-12(10(7)17)20-15(19)5-13(2,3)14(8,4)6-15/h16,19H,5-6H2,1-4H3/t14-,15+/m1/s1","WBESMUQCMWMEON-CABCVRRESA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-7-9(16)11(18)8-12(10(7)17)20-15(19)5-13(2,3)14(8,4)6-15/h16,19H,5-6H2,1-4H3","WBESMUQCMWMEON-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-9(16)11(18)8-12(10(7)17)20-15(19)5-13(2,3)14(8,4)6-15/h16,19H,5-6H2,1-4H3/t14-,15+/m1/s1","WBESMUQCMWMEON-CABCVRRESA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, 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description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-7-9(16)11(18)8-12(10(7)17)20-15(19)5-13(2,3)14(8,4)6-15/h16,19H,5-6H2,1-4H3/t14-,15+/m1/s1","WBESMUQCMWMEON-CABCVRRESA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-7-9(16)11(18)8-12(10(7)17)20-15(19)5-13(2,3)14(8,4)6-15/h16,19H,5-6H2,1-4H3","WBESMUQCMWMEON-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-9(16)11(18)8-12(10(7)17)20-15(19)5-13(2,3)14(8,4)6-15/h16,19H,5-6H2,1-4H3/t14-,15+/m1/s1","WBESMUQCMWMEON-CABCVRRESA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-7-9(16)11(18)8-12(10(7)17)20-15(19)5-13(2,3)14(8,4)6-15/h16,19H,5-6H2,1-4H3/t14-,15+/m1/s1","WBESMUQCMWMEON-CABCVRRESA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-7-9(16)11(18)8-12(10(7)17)20-15(19)5-13(2,3)14(8,4)6-15/h16,19H,5-6H2,1-4H3","WBESMUQCMWMEON-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-9(16)11(18)8-12(10(7)17)20-15(19)5-13(2,3)14(8,4)6-15/h16,19H,5-6H2,1-4H3/t14-,15+/m1/s1","WBESMUQCMWMEON-CABCVRRESA-N",0,0,0,25058192,"http://pubchem.ncbi.nlm.nih.gov/compound/25058192","chebi","dimethyl ethenylboronate///CHEBI:50984",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,175703,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362","No description","C15H18O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H18O5/c1-7-9(16)11(18)8-12(10(7)17)20-15(19)5-13(2,3)14(8,4)6-15/h16,19H,5-6H2,1-4H3/t14-,15+/m1/s1","WBESMUQCMWMEON-CABCVRRESA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-7-9(16)11(18)8-12(10(7)17)20-15(19)5-13(2,3)14(8,4)6-15/h16,19H,5-6H2,1-4H3","WBESMUQCMWMEON-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-9(16)11(18)8-12(10(7)17)20-15(19)5-13(2,3)14(8,4)6-15/h16,19H,5-6H2,1-4H3/t14-,15+/m1/s1","WBESMUQCMWMEON-CABCVRRESA-N",0,0,0,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","chebi///hmdb","1-Nitrosopyrrolidine///N-NITROSOPYRROLIDINE///Pyrrolidine, 1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-8-3-10-13(4-9(8)16)6-19-15(17)5-11(20-10)14(7-18-14)12(13,15)2/h3,10-11,17H,4-7H2,1-2H3/t10?,11?,12-,13?,14?,15?/m1/s1","VWKJDDOMSNJUPS-ZPRMVTFISA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Untitled","InChI=1S/C15H18O5/c1-8-3-10-13(4-9(8)16)6-19-15(17)5-11(20-10)14(7-18-14)12(13,15)2/h3,10-11,17H,4-7H2,1-2H3","VWKJDDOMSNJUPS-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-8-3-10-13(4-9(8)16)6-19-15(17)5-11(20-10)14(7-18-14)12(13,15)2/h3,10-11,17H,4-7H2,1-2H3/t10?,11?,12-,13?,14?,15?/m1/s1","VWKJDDOMSNJUPS-ZPRMVTFISA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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-2.01510150677, 0.00054857990946]",0.000315996121237,"VWKJDDOMSNJUPS-ZPRMVTFISA-N",170895,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-8-3-10-13(4-9(8)16)6-19-15(17)5-11(20-10)14(7-18-14)12(13,15)2/h3,10-11,17H,4-7H2,1-2H3/t10?,11?,12-,13?,14?,15?/m1/s1","VWKJDDOMSNJUPS-ZPRMVTFISA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-8-3-10-13(4-9(8)16)6-19-15(17)5-11(20-10)14(7-18-14)12(13,15)2/h3,10-11,17H,4-7H2,1-2H3","VWKJDDOMSNJUPS-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-8-3-10-13(4-9(8)16)6-19-15(17)5-11(20-10)14(7-18-14)12(13,15)2/h3,10-11,17H,4-7H2,1-2H3/t10?,11?,12-,13?,14?,15?/m1/s1","VWKJDDOMSNJUPS-ZPRMVTFISA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,170895,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-8-3-10-13(4-9(8)16)6-19-15(17)5-11(20-10)14(7-18-14)12(13,15)2/h3,10-11,17H,4-7H2,1-2H3/t10?,11?,12-,13?,14?,15?/m1/s1","VWKJDDOMSNJUPS-ZPRMVTFISA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-8-3-10-13(4-9(8)16)6-19-15(17)5-11(20-10)14(7-18-14)12(13,15)2/h3,10-11,17H,4-7H2,1-2H3","VWKJDDOMSNJUPS-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-8-3-10-13(4-9(8)16)6-19-15(17)5-11(20-10)14(7-18-14)12(13,15)2/h3,10-11,17H,4-7H2,1-2H3/t10?,11?,12-,13?,14?,15?/m1/s1","VWKJDDOMSNJUPS-ZPRMVTFISA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, 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description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-8-3-10-13(4-9(8)16)6-19-15(17)5-11(20-10)14(7-18-14)12(13,15)2/h3,10-11,17H,4-7H2,1-2H3/t10?,11?,12-,13?,14?,15?/m1/s1","VWKJDDOMSNJUPS-ZPRMVTFISA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-8-3-10-13(4-9(8)16)6-19-15(17)5-11(20-10)14(7-18-14)12(13,15)2/h3,10-11,17H,4-7H2,1-2H3","VWKJDDOMSNJUPS-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-8-3-10-13(4-9(8)16)6-19-15(17)5-11(20-10)14(7-18-14)12(13,15)2/h3,10-11,17H,4-7H2,1-2H3/t10?,11?,12-,13?,14?,15?/m1/s1","VWKJDDOMSNJUPS-ZPRMVTFISA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-8-3-10-13(4-9(8)16)6-19-15(17)5-11(20-10)14(7-18-14)12(13,15)2/h3,10-11,17H,4-7H2,1-2H3/t10?,11?,12-,13?,14?,15?/m1/s1","VWKJDDOMSNJUPS-ZPRMVTFISA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-8-3-10-13(4-9(8)16)6-19-15(17)5-11(20-10)14(7-18-14)12(13,15)2/h3,10-11,17H,4-7H2,1-2H3","VWKJDDOMSNJUPS-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-8-3-10-13(4-9(8)16)6-19-15(17)5-11(20-10)14(7-18-14)12(13,15)2/h3,10-11,17H,4-7H2,1-2H3/t10?,11?,12-,13?,14?,15?/m1/s1","VWKJDDOMSNJUPS-ZPRMVTFISA-N",0,0,0,25058192,"http://pubchem.ncbi.nlm.nih.gov/compound/25058192","chebi","dimethyl ethenylboronate///CHEBI:50984",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,165926,null,null,"No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-2-3-4-5-10-6-9-7-12(16)13(15(18)19)14(17)11(9)8-20-10/h7-8,10,17H,2-6H2,1H3,(H,18,19)/t10-/m0/s1","KPYJKXACXGIDBE-JTQLQIEISA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Untitled","InChI=1S/C15H18O5/c1-2-3-4-5-10-6-9-7-12(16)13(15(18)19)14(17)11(9)8-20-10/h7-8,10,17H,2-6H2,1H3,(H,18,19)","KPYJKXACXGIDBE-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-2-3-4-5-10-6-9-7-12(16)13(15(18)19)14(17)11(9)8-20-10/h7-8,10,17H,2-6H2,1H3,(H,18,19)/t10-/m0/s1","KPYJKXACXGIDBE-JTQLQIEISA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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-2.01510150677, 0.00054857990946]",0.00371108039912,"KPYJKXACXGIDBE-JTQLQIEISA-N",165926,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-2-3-4-5-10-6-9-7-12(16)13(15(18)19)14(17)11(9)8-20-10/h7-8,10,17H,2-6H2,1H3,(H,18,19)/t10-/m0/s1","KPYJKXACXGIDBE-JTQLQIEISA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-2-3-4-5-10-6-9-7-12(16)13(15(18)19)14(17)11(9)8-20-10/h7-8,10,17H,2-6H2,1H3,(H,18,19)","KPYJKXACXGIDBE-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-2-3-4-5-10-6-9-7-12(16)13(15(18)19)14(17)11(9)8-20-10/h7-8,10,17H,2-6H2,1H3,(H,18,19)/t10-/m0/s1","KPYJKXACXGIDBE-JTQLQIEISA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,165926,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-2-3-4-5-10-6-9-7-12(16)13(15(18)19)14(17)11(9)8-20-10/h7-8,10,17H,2-6H2,1H3,(H,18,19)/t10-/m0/s1","KPYJKXACXGIDBE-JTQLQIEISA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-2-3-4-5-10-6-9-7-12(16)13(15(18)19)14(17)11(9)8-20-10/h7-8,10,17H,2-6H2,1H3,(H,18,19)","KPYJKXACXGIDBE-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-2-3-4-5-10-6-9-7-12(16)13(15(18)19)14(17)11(9)8-20-10/h7-8,10,17H,2-6H2,1H3,(H,18,19)/t10-/m0/s1","KPYJKXACXGIDBE-JTQLQIEISA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-2-3-4-5-10-6-9-7-12(16)13(15(18)19)14(17)11(9)8-20-10/h7-8,10,17H,2-6H2,1H3,(H,18,19)/t10-/m0/s1","KPYJKXACXGIDBE-JTQLQIEISA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-2-3-4-5-10-6-9-7-12(16)13(15(18)19)14(17)11(9)8-20-10/h7-8,10,17H,2-6H2,1H3,(H,18,19)","KPYJKXACXGIDBE-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-2-3-4-5-10-6-9-7-12(16)13(15(18)19)14(17)11(9)8-20-10/h7-8,10,17H,2-6H2,1H3,(H,18,19)/t10-/m0/s1","KPYJKXACXGIDBE-JTQLQIEISA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-2-3-4-5-10-6-9-7-12(16)13(15(18)19)14(17)11(9)8-20-10/h7-8,10,17H,2-6H2,1H3,(H,18,19)/t10-/m0/s1","KPYJKXACXGIDBE-JTQLQIEISA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-2-3-4-5-10-6-9-7-12(16)13(15(18)19)14(17)11(9)8-20-10/h7-8,10,17H,2-6H2,1H3,(H,18,19)","KPYJKXACXGIDBE-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-2-3-4-5-10-6-9-7-12(16)13(15(18)19)14(17)11(9)8-20-10/h7-8,10,17H,2-6H2,1H3,(H,18,19)/t10-/m0/s1","KPYJKXACXGIDBE-JTQLQIEISA-N",0,0,0,25058192,"http://pubchem.ncbi.nlm.nih.gov/compound/25058192","chebi","dimethyl ethenylboronate///CHEBI:50984",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9+,12+,14-,15-/m1/s1","MWCGPXUTXLUBCW-ARIMKUTISA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.115423676,"Untitled","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3","MWCGPXUTXLUBCW-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9+,12+,14-,15-/m1/s1","MWCGPXUTXLUBCW-ARIMKUTISA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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(181.04977416992188, 85307.5078125), (181.06431579589844, 9367.6962890625), (182.05294799804688, 3159.289306640625), (192.0419921875, 40576.3125), (197.06031799316406, 4648.20751953125), (198.0675048828125, 13947.7333984375), (199.07469177246094, 5291.08251953125), (207.06544494628906, 66828.875), (226.06179809570312, 30338.60546875), (227.06951904296875, 4927.8916015625), (240.07862854003906, 4795.8046875), (241.08648681640625, 24671.169921875), (254.05712890625, 6789.62841796875), (255.06655883789062, 4624.197265625), (255.21290588378906, 3419.38134765625), (258.05197143554688, 26443.03125), (259.0556640625, 5973.42822265625), (259.09658813476562, 185741.171875), (260.09970092773438, 17381.93359375), (269.08120727539062, 26032.798828125), (286.048095703125, 37307.54296875), (301.0723876953125, 42262.74609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MWCGPXUTXLUBCW-ARIMKUTISA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00237734015433,"MWCGPXUTXLUBCW-ARIMKUTISA-N",179852,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9+,12+,14-,15-/m1/s1","MWCGPXUTXLUBCW-ARIMKUTISA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3","MWCGPXUTXLUBCW-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9+,12+,14-,15-/m1/s1","MWCGPXUTXLUBCW-ARIMKUTISA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,179852,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9+,12+,14-,15-/m1/s1","MWCGPXUTXLUBCW-ARIMKUTISA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3","MWCGPXUTXLUBCW-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9+,12+,14-,15-/m1/s1","MWCGPXUTXLUBCW-ARIMKUTISA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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-2.01510150677, 0.00054857990946]",0.00237734015433,"MWCGPXUTXLUBCW-ARIMKUTISA-N",179852,null,null,"No description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9+,12+,14-,15-/m1/s1","MWCGPXUTXLUBCW-ARIMKUTISA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3","MWCGPXUTXLUBCW-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9+,12+,14-,15-/m1/s1","MWCGPXUTXLUBCW-ARIMKUTISA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,179852,null,null,"No description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9+,12+,14-,15-/m1/s1","MWCGPXUTXLUBCW-ARIMKUTISA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3","MWCGPXUTXLUBCW-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9+,12+,14-,15-/m1/s1","MWCGPXUTXLUBCW-ARIMKUTISA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,175619,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362","No description","C15H18O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-9,11-12,16H,4-6H2,1-2H3/t8-,9+,11+,12+,15-/m0/s1","GXDBSAJFXBTPQJ-UGCTXDRPSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-9,11-12,16H,4-6H2,1-2H3","GXDBSAJFXBTPQJ-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-9,11-12,16H,4-6H2,1-2H3/t8-,9+,11+,12+,15-/m0/s1","GXDBSAJFXBTPQJ-UGCTXDRPSA-N",0,0,0,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","chebi///hmdb","1-Nitrosopyrrolidine///N-NITROSOPYRROLIDINE///Pyrrolidine, 1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: 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2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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(181.04977416992188, 85307.5078125), (181.06431579589844, 9367.6962890625), (182.05294799804688, 3159.289306640625), (192.0419921875, 40576.3125), (197.06031799316406, 4648.20751953125), (198.0675048828125, 13947.7333984375), (199.07469177246094, 5291.08251953125), (207.06544494628906, 66828.875), (226.06179809570312, 30338.60546875), (227.06951904296875, 4927.8916015625), (240.07862854003906, 4795.8046875), (241.08648681640625, 24671.169921875), (254.05712890625, 6789.62841796875), (255.06655883789062, 4624.197265625), (255.21290588378906, 3419.38134765625), (258.05197143554688, 26443.03125), (259.0556640625, 5973.42822265625), (259.09658813476562, 185741.171875), (260.09970092773438, 17381.93359375), (269.08120727539062, 26032.798828125), (286.048095703125, 37307.54296875), (301.0723876953125, 42262.74609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GXDBSAJFXBTPQJ-UGCTXDRPSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.0617301883E-3,"GXDBSAJFXBTPQJ-UGCTXDRPSA-N",175619,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-9,11-12,16H,4-6H2,1-2H3/t8-,9+,11+,12+,15-/m0/s1","GXDBSAJFXBTPQJ-UGCTXDRPSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-9,11-12,16H,4-6H2,1-2H3","GXDBSAJFXBTPQJ-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-9,11-12,16H,4-6H2,1-2H3/t8-,9+,11+,12+,15-/m0/s1","GXDBSAJFXBTPQJ-UGCTXDRPSA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,175619,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C15H18O5",{"$nulls":3},"InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-9,11-12,16H,4-6H2,1-2H3/t8-,9+,11+,12+,15-/m0/s1","GXDBSAJFXBTPQJ-UGCTXDRPSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-9,11-12,16H,4-6H2,1-2H3","GXDBSAJFXBTPQJ-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-9,11-12,16H,4-6H2,1-2H3/t8-,9+,11+,12+,15-/m0/s1","GXDBSAJFXBTPQJ-UGCTXDRPSA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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description","C15H18O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-9,11-12,16H,4-6H2,1-2H3/t8-,9+,11+,12+,15-/m0/s1","GXDBSAJFXBTPQJ-UGCTXDRPSA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-9,11-12,16H,4-6H2,1-2H3","GXDBSAJFXBTPQJ-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-9,11-12,16H,4-6H2,1-2H3/t8-,9+,11+,12+,15-/m0/s1","GXDBSAJFXBTPQJ-UGCTXDRPSA-N",0,0,0,5365327,"http://pubchem.ncbi.nlm.nih.gov/compound/5365327","hmdb","N-(ethylideneamino)-N-methylformamide///AC1NSLDV///ZINC00897463///OR000263///OR228810///N-[(Z)-ethylideneamino]-N-methylformamide///N'-[(1Z)-ethylidene]-N-methylformohydrazide",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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A systemic fungicide used to treat seeds of a variety of food crops, as well as lawns.","C14H18N2O4","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N",null,"C18753","http://www.genome.jp/dbget-bin/www_bget?C18753",{"$nulls":3},278.126657056,"OXADIXYL","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N",0,1,0,53735,"http://pubchem.ncbi.nlm.nih.gov/compound/53735","chebi","OXADIXYL///Sandofan///77732-09-3///Recoil///Ripost///Wakil///SAN 371F///SAN 371///Oxadixyl [BSI:ISO]///OXADIXYL;SANDOFAN///N-(2,6-DIMETHYLPHENYL)-2-METHOXY-N-(2-OXOOXAZOLIDIN-3-YL)ACETAMIDE///M 10797///N-(2,6-Dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)acetamide///CHEBI:81937///UWVQIROCRJWDKL-UHFFFAOYSA-N///Acetamide, N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)-///2-Methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acet-2',6'-xylidide///2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine///2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine [French]///N-(2,6-Dimethylphenyl)-2-methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acetamide///Anchor///AC1L1FII///AC1Q4FHC///SCHEMBL6304///DSSTox_CID_12631///DSSTox_RID_79015///DSSTox_GSID_32631///UNII-236CMA8A12///34365_RIEDEL///CHEMBL1864998///34365_FLUKA///236CMA8A12///ZINC2033450///Tox21_301853///AKOS015902934///LS-9395///NCGC00164271-01///NCGC00255297-01///AJ-32960///AK129257///AN-36738///CJ-31816///DR000941///HE388179///CAS-77732-09-3///KB-258073///6626P///FT-0630856///C18753///I14-19715",null,124930,"CHEBI:81937","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81937","An oxazolidinone that is N-(2,6-dimethylphenyl)-2-methoxyacetamide in which the amide hydrogen is replaced by a 2-oxo-1,3-oxazolidin-3-yl group. A systemic fungicide used to treat seeds of a variety of food crops, as well as lawns.","C14H18N2O4","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N",null,"C18753","http://www.genome.jp/dbget-bin/www_bget?C18753",{"$nulls":3},278.126657056,"OXADIXYL","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N",0,1,0,53735,"http://pubchem.ncbi.nlm.nih.gov/compound/53735","chebi","OXADIXYL///Sandofan///77732-09-3///Recoil///Ripost///Wakil///SAN 371F///SAN 371///Oxadixyl [BSI:ISO]///OXADIXYL;SANDOFAN///N-(2,6-DIMETHYLPHENYL)-2-METHOXY-N-(2-OXOOXAZOLIDIN-3-YL)ACETAMIDE///M 10797///N-(2,6-Dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)acetamide///CHEBI:81937///UWVQIROCRJWDKL-UHFFFAOYSA-N///Acetamide, N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)-///2-Methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acet-2',6'-xylidide///2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine///2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine [French]///N-(2,6-Dimethylphenyl)-2-methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acetamide///Anchor///AC1L1FII///AC1Q4FHC///SCHEMBL6304///DSSTox_CID_12631///DSSTox_RID_79015///DSSTox_GSID_32631///UNII-236CMA8A12///34365_RIEDEL///CHEMBL1864998///34365_FLUKA///236CMA8A12///ZINC2033450///Tox21_301853///AKOS015902934///LS-9395///NCGC00164271-01///NCGC00255297-01///AJ-32960///AK129257///AN-36738///CJ-31816///DR000941///HE388179///CAS-77732-09-3///KB-258073///6626P///FT-0630856///C18753///I14-19715",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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A systemic fungicide used to treat seeds of a variety of food crops, as well as lawns.","C14H18N2O4",{"$nulls":3},"InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N",null,"C18753","http://www.genome.jp/dbget-bin/www_bget?C18753",null,null,"CPD-17680",278.126657056,"OXADIXYL","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N",0,1,0,53735,"http://pubchem.ncbi.nlm.nih.gov/compound/53735","chebi","OXADIXYL///Sandofan///77732-09-3///Recoil///Ripost///Wakil///SAN 371F///SAN 371///Oxadixyl [BSI:ISO]///OXADIXYL;SANDOFAN///N-(2,6-DIMETHYLPHENYL)-2-METHOXY-N-(2-OXOOXAZOLIDIN-3-YL)ACETAMIDE///M 10797///N-(2,6-Dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)acetamide///CHEBI:81937///UWVQIROCRJWDKL-UHFFFAOYSA-N///Acetamide, N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)-///2-Methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acet-2',6'-xylidide///2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine///2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine [French]///N-(2,6-Dimethylphenyl)-2-methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acetamide///Anchor///AC1L1FII///AC1Q4FHC///SCHEMBL6304///DSSTox_CID_12631///DSSTox_RID_79015///DSSTox_GSID_32631///UNII-236CMA8A12///34365_RIEDEL///CHEMBL1864998///34365_FLUKA///236CMA8A12///ZINC2033450///Tox21_301853///AKOS015902934///LS-9395///NCGC00164271-01///NCGC00255297-01///AJ-32960///AK129257///AN-36738///CJ-31816///DR000941///HE388179///CAS-77732-09-3///KB-258073///6626P///FT-0630856///C18753///I14-19715",null,124930,"CHEBI:81937","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81937","An oxazolidinone that is N-(2,6-dimethylphenyl)-2-methoxyacetamide in which the amide hydrogen is replaced by a 2-oxo-1,3-oxazolidin-3-yl group. A systemic fungicide used to treat seeds of a variety of food crops, as well as lawns.","C14H18N2O4",{"$nulls":3},"InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N",null,"C18753","http://www.genome.jp/dbget-bin/www_bget?C18753",null,null,"CPD-17680",278.126657056,"OXADIXYL","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N",0,1,0,53735,"http://pubchem.ncbi.nlm.nih.gov/compound/53735","chebi","OXADIXYL///Sandofan///77732-09-3///Recoil///Ripost///Wakil///SAN 371F///SAN 371///Oxadixyl [BSI:ISO]///OXADIXYL;SANDOFAN///N-(2,6-DIMETHYLPHENYL)-2-METHOXY-N-(2-OXOOXAZOLIDIN-3-YL)ACETAMIDE///M 10797///N-(2,6-Dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)acetamide///CHEBI:81937///UWVQIROCRJWDKL-UHFFFAOYSA-N///Acetamide, N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)-///2-Methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acet-2',6'-xylidide///2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine///2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine [French]///N-(2,6-Dimethylphenyl)-2-methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acetamide///Anchor///AC1L1FII///AC1Q4FHC///SCHEMBL6304///DSSTox_CID_12631///DSSTox_RID_79015///DSSTox_GSID_32631///UNII-236CMA8A12///34365_RIEDEL///CHEMBL1864998///34365_FLUKA///236CMA8A12///ZINC2033450///Tox21_301853///AKOS015902934///LS-9395///NCGC00164271-01///NCGC00255297-01///AJ-32960///AK129257///AN-36738///CJ-31816///DR000941///HE388179///CAS-77732-09-3///KB-258073///6626P///FT-0630856///C18753///I14-19715",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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A systemic fungicide used to treat seeds of a variety of food crops, as well as lawns.","C14H18N2O4",{"$nulls":3},"InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N",null,"C18753","http://www.genome.jp/dbget-bin/www_bget?C18753",{"$nulls":3},278.126657056,"OXADIXYL","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N",0,1,0,53735,"http://pubchem.ncbi.nlm.nih.gov/compound/53735","chebi","OXADIXYL///Sandofan///77732-09-3///Recoil///Ripost///Wakil///SAN 371F///SAN 371///Oxadixyl [BSI:ISO]///OXADIXYL;SANDOFAN///N-(2,6-DIMETHYLPHENYL)-2-METHOXY-N-(2-OXOOXAZOLIDIN-3-YL)ACETAMIDE///M 10797///N-(2,6-Dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)acetamide///CHEBI:81937///UWVQIROCRJWDKL-UHFFFAOYSA-N///Acetamide, N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)-///2-Methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acet-2',6'-xylidide///2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine///2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine [French]///N-(2,6-Dimethylphenyl)-2-methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acetamide///Anchor///AC1L1FII///AC1Q4FHC///SCHEMBL6304///DSSTox_CID_12631///DSSTox_RID_79015///DSSTox_GSID_32631///UNII-236CMA8A12///34365_RIEDEL///CHEMBL1864998///34365_FLUKA///236CMA8A12///ZINC2033450///Tox21_301853///AKOS015902934///LS-9395///NCGC00164271-01///NCGC00255297-01///AJ-32960///AK129257///AN-36738///CJ-31816///DR000941///HE388179///CAS-77732-09-3///KB-258073///6626P///FT-0630856///C18753///I14-19715",null,124930,"CHEBI:81937","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81937","An oxazolidinone that is N-(2,6-dimethylphenyl)-2-methoxyacetamide in which the amide hydrogen is replaced by a 2-oxo-1,3-oxazolidin-3-yl group. A systemic fungicide used to treat seeds of a variety of food crops, as well as lawns.","C14H18N2O4",{"$nulls":3},"InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N",null,"C18753","http://www.genome.jp/dbget-bin/www_bget?C18753",{"$nulls":3},278.126657056,"OXADIXYL","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N",0,1,0,53735,"http://pubchem.ncbi.nlm.nih.gov/compound/53735","chebi","OXADIXYL///Sandofan///77732-09-3///Recoil///Ripost///Wakil///SAN 371F///SAN 371///Oxadixyl [BSI:ISO]///OXADIXYL;SANDOFAN///N-(2,6-DIMETHYLPHENYL)-2-METHOXY-N-(2-OXOOXAZOLIDIN-3-YL)ACETAMIDE///M 10797///N-(2,6-Dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)acetamide///CHEBI:81937///UWVQIROCRJWDKL-UHFFFAOYSA-N///Acetamide, N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)-///2-Methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acet-2',6'-xylidide///2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine///2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine [French]///N-(2,6-Dimethylphenyl)-2-methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acetamide///Anchor///AC1L1FII///AC1Q4FHC///SCHEMBL6304///DSSTox_CID_12631///DSSTox_RID_79015///DSSTox_GSID_32631///UNII-236CMA8A12///34365_RIEDEL///CHEMBL1864998///34365_FLUKA///236CMA8A12///ZINC2033450///Tox21_301853///AKOS015902934///LS-9395///NCGC00164271-01///NCGC00255297-01///AJ-32960///AK129257///AN-36738///CJ-31816///DR000941///HE388179///CAS-77732-09-3///KB-258073///6626P///FT-0630856///C18753///I14-19715",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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A systemic fungicide used to treat seeds of a variety of food crops, as well as lawns.","C14H18N2O4","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N",null,"C18753","http://www.genome.jp/dbget-bin/www_bget?C18753",{"$nulls":3},278.126657056,"OXADIXYL","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N",0,1,0,53735,"http://pubchem.ncbi.nlm.nih.gov/compound/53735","chebi","OXADIXYL///Sandofan///77732-09-3///Recoil///Ripost///Wakil///SAN 371F///SAN 371///Oxadixyl [BSI:ISO]///OXADIXYL;SANDOFAN///N-(2,6-DIMETHYLPHENYL)-2-METHOXY-N-(2-OXOOXAZOLIDIN-3-YL)ACETAMIDE///M 10797///N-(2,6-Dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)acetamide///CHEBI:81937///UWVQIROCRJWDKL-UHFFFAOYSA-N///Acetamide, N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)-///2-Methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acet-2',6'-xylidide///2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine///2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine [French]///N-(2,6-Dimethylphenyl)-2-methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acetamide///Anchor///AC1L1FII///AC1Q4FHC///SCHEMBL6304///DSSTox_CID_12631///DSSTox_RID_79015///DSSTox_GSID_32631///UNII-236CMA8A12///34365_RIEDEL///CHEMBL1864998///34365_FLUKA///236CMA8A12///ZINC2033450///Tox21_301853///AKOS015902934///LS-9395///NCGC00164271-01///NCGC00255297-01///AJ-32960///AK129257///AN-36738///CJ-31816///DR000941///HE388179///CAS-77732-09-3///KB-258073///6626P///FT-0630856///C18753///I14-19715",null,124930,"CHEBI:81937","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81937","An oxazolidinone that is N-(2,6-dimethylphenyl)-2-methoxyacetamide in which the amide hydrogen is replaced by a 2-oxo-1,3-oxazolidin-3-yl group. A systemic fungicide used to treat seeds of a variety of food crops, as well as lawns.","C14H18N2O4","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N",null,"C18753","http://www.genome.jp/dbget-bin/www_bget?C18753",{"$nulls":3},278.126657056,"OXADIXYL","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3","UWVQIROCRJWDKL-UHFFFAOYSA-N",0,1,0,53735,"http://pubchem.ncbi.nlm.nih.gov/compound/53735","chebi","OXADIXYL///Sandofan///77732-09-3///Recoil///Ripost///Wakil///SAN 371F///SAN 371///Oxadixyl [BSI:ISO]///OXADIXYL;SANDOFAN///N-(2,6-DIMETHYLPHENYL)-2-METHOXY-N-(2-OXOOXAZOLIDIN-3-YL)ACETAMIDE///M 10797///N-(2,6-Dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)acetamide///CHEBI:81937///UWVQIROCRJWDKL-UHFFFAOYSA-N///Acetamide, N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)-///2-Methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acet-2',6'-xylidide///2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine///2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine [French]///N-(2,6-Dimethylphenyl)-2-methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acetamide///Anchor///AC1L1FII///AC1Q4FHC///SCHEMBL6304///DSSTox_CID_12631///DSSTox_RID_79015///DSSTox_GSID_32631///UNII-236CMA8A12///34365_RIEDEL///CHEMBL1864998///34365_FLUKA///236CMA8A12///ZINC2033450///Tox21_301853///AKOS015902934///LS-9395///NCGC00164271-01///NCGC00255297-01///AJ-32960///AK129257///AN-36738///CJ-31816///DR000941///HE388179///CAS-77732-09-3///KB-258073///6626P///FT-0630856///C18753///I14-19715",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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N-L-prolyl-///AC1L480N///SCHEMBL6367397///CTK0H5203///ZINC4899447///7237AH///AKOS010408836///AM005379///(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid",null,87293,"CHEBI:74799","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74799","A dipeptide formed from L-proline and L-tyrosine 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N-L-prolyl-///AC1L480N///SCHEMBL6367397///CTK0H5203///ZINC4899447///7237AH///AKOS010408836///AM005379///(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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residues.","C14H18N2O4",{"$nulls":3},"InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OIDKVWTWGDWMHY-RYUDHWBXSA-N",{"$nulls":6},278.126657056,"Prolyl-tyrosine","InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)","OIDKVWTWGDWMHY-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OIDKVWTWGDWMHY-RYUDHWBXSA-N",0,1,0,152264,"http://pubchem.ncbi.nlm.nih.gov/compound/152264","chebi","Prolyl-tyrosine///L-prolyl-L-tyrosine///H-Pro-Tyr-OH///19786-36-8///N-L-prolyl-L-tyrosine///CHEMBL298979///Pro-tyr///CHEBI:74799///prolyltyrosine///(2S)-3-(4-hydroxyphenyl)-2-[(2S)-pyrrolidin-2-ylformamido]propanoic acid///L-Pro-L-Tyr///L-Tyrosine, L-prolyl-///L-Tyrosine, N-L-prolyl-///AC1L480N///SCHEMBL6367397///CTK0H5203///ZINC4899447///7237AH///AKOS010408836///AM005379///(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid",null,87293,"CHEBI:74799","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74799","A dipeptide formed from L-proline and L-tyrosine residues.","C14H18N2O4",{"$nulls":3},"InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OIDKVWTWGDWMHY-RYUDHWBXSA-N",{"$nulls":6},278.126657056,"Prolyl-tyrosine","InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)","OIDKVWTWGDWMHY-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OIDKVWTWGDWMHY-RYUDHWBXSA-N",0,1,0,152264,"http://pubchem.ncbi.nlm.nih.gov/compound/152264","chebi","Prolyl-tyrosine///L-prolyl-L-tyrosine///H-Pro-Tyr-OH///19786-36-8///N-L-prolyl-L-tyrosine///CHEMBL298979///Pro-tyr///CHEBI:74799///prolyltyrosine///(2S)-3-(4-hydroxyphenyl)-2-[(2S)-pyrrolidin-2-ylformamido]propanoic acid///L-Pro-L-Tyr///L-Tyrosine, L-prolyl-///L-Tyrosine, N-L-prolyl-///AC1L480N///SCHEMBL6367397///CTK0H5203///ZINC4899447///7237AH///AKOS010408836///AM005379///(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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(107.08549499511719, 3301.8955078125), (108.052978515625, 5695.00048828125), (108.83086395263672, 3072.494873046875), (109.02940368652344, 6146.81982421875), (111.04454803466797, 69474.9609375), (111.08090972900391, 7637.6826171875), (117.07025909423828, 4453.7353515625), (119.04905700683594, 3985.257568359375), (121.02875518798828, 1886098.25), (122.03211212158203, 74605.5859375), (123.04450988769531, 4438.8818359375), (127.03992462158203, 4546.39599609375), (129.09133911132812, 3219.6083984375), (131.08589172363281, 6197.1728515625), (133.06550598144531, 3577.361328125), (133.10153198242188, 3964.947265625), (141.05499267578125, 3831.791259765625), (143.18603515625, 3693.3330078125), (147.04464721679688, 6008.1220703125), (149.02391052246094, 4557.1943359375), (149.0594482421875, 5823.7822265625), (153.0548095703125, 66063.8515625), (153.06744384765625, 4878.1201171875), (159.08036804199219, 6304.716796875), (161.05943298339844, 5220.32958984375), (164.04708862304688, 68736.5546875), (181.04977416992188, 85307.5078125), (181.06431579589844, 9367.6962890625), (182.05294799804688, 3159.289306640625), (192.0419921875, 40576.3125), (197.06031799316406, 4648.20751953125), (198.0675048828125, 13947.7333984375), (199.07469177246094, 5291.08251953125), (207.06544494628906, 66828.875), (226.06179809570312, 30338.60546875), (227.06951904296875, 4927.8916015625), (240.07862854003906, 4795.8046875), (241.08648681640625, 24671.169921875), (254.05712890625, 6789.62841796875), (255.06655883789062, 4624.197265625), (255.21290588378906, 3419.38134765625), (258.05197143554688, 26443.03125), (259.0556640625, 5973.42822265625), (259.09658813476562, 185741.171875), (260.09970092773438, 17381.93359375), (269.08120727539062, 26032.798828125), (286.048095703125, 37307.54296875), (301.0723876953125, 42262.74609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OIDKVWTWGDWMHY-RYUDHWBXSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, 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residues.","C14H18N2O4","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OIDKVWTWGDWMHY-RYUDHWBXSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.126657056,"Prolyl-tyrosine","InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)","OIDKVWTWGDWMHY-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OIDKVWTWGDWMHY-RYUDHWBXSA-N",0,1,0,152264,"http://pubchem.ncbi.nlm.nih.gov/compound/152264","chebi","Prolyl-tyrosine///L-prolyl-L-tyrosine///H-Pro-Tyr-OH///19786-36-8///N-L-prolyl-L-tyrosine///CHEMBL298979///Pro-tyr///CHEBI:74799///prolyltyrosine///(2S)-3-(4-hydroxyphenyl)-2-[(2S)-pyrrolidin-2-ylformamido]propanoic acid///L-Pro-L-Tyr///L-Tyrosine, L-prolyl-///L-Tyrosine, N-L-prolyl-///AC1L480N///SCHEMBL6367397///CTK0H5203///ZINC4899447///7237AH///AKOS010408836///AM005379///(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid",null,87293,"CHEBI:74799","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74799","A dipeptide formed from L-proline and L-tyrosine residues.","C14H18N2O4","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OIDKVWTWGDWMHY-RYUDHWBXSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.126657056,"Prolyl-tyrosine","InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)","OIDKVWTWGDWMHY-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OIDKVWTWGDWMHY-RYUDHWBXSA-N",0,1,0,152264,"http://pubchem.ncbi.nlm.nih.gov/compound/152264","chebi","Prolyl-tyrosine///L-prolyl-L-tyrosine///H-Pro-Tyr-OH///19786-36-8///N-L-prolyl-L-tyrosine///CHEMBL298979///Pro-tyr///CHEBI:74799///prolyltyrosine///(2S)-3-(4-hydroxyphenyl)-2-[(2S)-pyrrolidin-2-ylformamido]propanoic acid///L-Pro-L-Tyr///L-Tyrosine, L-prolyl-///L-Tyrosine, N-L-prolyl-///AC1L480N///SCHEMBL6367397///CTK0H5203///ZINC4899447///7237AH///AKOS010408836///AM005379///(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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(107.08549499511719, 3301.8955078125), (108.052978515625, 5695.00048828125), (108.83086395263672, 3072.494873046875), (109.02940368652344, 6146.81982421875), (111.04454803466797, 69474.9609375), (111.08090972900391, 7637.6826171875), (117.07025909423828, 4453.7353515625), (119.04905700683594, 3985.257568359375), (121.02875518798828, 1886098.25), (122.03211212158203, 74605.5859375), (123.04450988769531, 4438.8818359375), (127.03992462158203, 4546.39599609375), (129.09133911132812, 3219.6083984375), (131.08589172363281, 6197.1728515625), (133.06550598144531, 3577.361328125), (133.10153198242188, 3964.947265625), (141.05499267578125, 3831.791259765625), (143.18603515625, 3693.3330078125), (147.04464721679688, 6008.1220703125), (149.02391052246094, 4557.1943359375), (149.0594482421875, 5823.7822265625), (153.0548095703125, 66063.8515625), (153.06744384765625, 4878.1201171875), (159.08036804199219, 6304.716796875), (161.05943298339844, 5220.32958984375), (164.04708862304688, 68736.5546875), (181.04977416992188, 85307.5078125), (181.06431579589844, 9367.6962890625), (182.05294799804688, 3159.289306640625), (192.0419921875, 40576.3125), (197.06031799316406, 4648.20751953125), (198.0675048828125, 13947.7333984375), (199.07469177246094, 5291.08251953125), (207.06544494628906, 66828.875), (226.06179809570312, 30338.60546875), (227.06951904296875, 4927.8916015625), (240.07862854003906, 4795.8046875), (241.08648681640625, 24671.169921875), (254.05712890625, 6789.62841796875), (255.06655883789062, 4624.197265625), (255.21290588378906, 3419.38134765625), (258.05197143554688, 26443.03125), (259.0556640625, 5973.42822265625), (259.09658813476562, 185741.171875), (260.09970092773438, 17381.93359375), (269.08120727539062, 26032.798828125), (286.048095703125, 37307.54296875), (301.0723876953125, 42262.74609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OIDKVWTWGDWMHY-RYUDHWBXSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, 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residues.","C14H18N2O4",{"$nulls":3},"InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OIDKVWTWGDWMHY-RYUDHWBXSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.126657056,"Prolyl-tyrosine","InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)","OIDKVWTWGDWMHY-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OIDKVWTWGDWMHY-RYUDHWBXSA-N",0,1,0,152264,"http://pubchem.ncbi.nlm.nih.gov/compound/152264","chebi","Prolyl-tyrosine///L-prolyl-L-tyrosine///H-Pro-Tyr-OH///19786-36-8///N-L-prolyl-L-tyrosine///CHEMBL298979///Pro-tyr///CHEBI:74799///prolyltyrosine///(2S)-3-(4-hydroxyphenyl)-2-[(2S)-pyrrolidin-2-ylformamido]propanoic acid///L-Pro-L-Tyr///L-Tyrosine, L-prolyl-///L-Tyrosine, N-L-prolyl-///AC1L480N///SCHEMBL6367397///CTK0H5203///ZINC4899447///7237AH///AKOS010408836///AM005379///(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid",null,87293,"CHEBI:74799","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74799","A dipeptide formed from L-proline and L-tyrosine residues.","C14H18N2O4",{"$nulls":3},"InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OIDKVWTWGDWMHY-RYUDHWBXSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.126657056,"Prolyl-tyrosine","InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)","OIDKVWTWGDWMHY-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1","OIDKVWTWGDWMHY-RYUDHWBXSA-N",0,1,0,152264,"http://pubchem.ncbi.nlm.nih.gov/compound/152264","chebi","Prolyl-tyrosine///L-prolyl-L-tyrosine///H-Pro-Tyr-OH///19786-36-8///N-L-prolyl-L-tyrosine///CHEMBL298979///Pro-tyr///CHEBI:74799///prolyltyrosine///(2S)-3-(4-hydroxyphenyl)-2-[(2S)-pyrrolidin-2-ylformamido]propanoic acid///L-Pro-L-Tyr///L-Tyrosine, L-prolyl-///L-Tyrosine, N-L-prolyl-///AC1L480N///SCHEMBL6367397///CTK0H5203///ZINC4899447///7237AH///AKOS010408836///AM005379///(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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(181.04977416992188, 85307.5078125), (181.06431579589844, 9367.6962890625), (182.05294799804688, 3159.289306640625), (192.0419921875, 40576.3125), (197.06031799316406, 4648.20751953125), (198.0675048828125, 13947.7333984375), (199.07469177246094, 5291.08251953125), (207.06544494628906, 66828.875), (226.06179809570312, 30338.60546875), (227.06951904296875, 4927.8916015625), (240.07862854003906, 4795.8046875), (241.08648681640625, 24671.169921875), (254.05712890625, 6789.62841796875), (255.06655883789062, 4624.197265625), (255.21290588378906, 3419.38134765625), (258.05197143554688, 26443.03125), (259.0556640625, 5973.42822265625), (259.09658813476562, 185741.171875), (260.09970092773438, 17381.93359375), (269.08120727539062, 26032.798828125), (286.048095703125, 37307.54296875), (301.0723876953125, 42262.74609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLRUKOJSWOKCPP-SYQHCUMBSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, 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5,6-dimethyl-1-alpha-D-ribofuranosyl-///(2S,3R,4S,5R)-2-(5,6-dimethylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol///(5S,2R,3R,4R)-5-(5,6-Dimethylbenzimidazolyl)-2-(hydroxymethyl)oxolane-3,4-diol///(2S,3R,4S,5R)-2-(5,6-dimethylbenzimidazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol",null,42594,"CHEBI:10329","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10329",null,"C14H18N2O4",{"$nulls":3},"InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1","HLRUKOJSWOKCPP-SYQHCUMBSA-N",null,"C05775","http://www.genome.jp/dbget-bin/www_bget?C05775",null,null,"ALPHA-RIBAZOLE",278.126657056,"alpha-ribazole","InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3","HLRUKOJSWOKCPP-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1","HLRUKOJSWOKCPP-SYQHCUMBSA-N",0,1,0,160433,"http://pubchem.ncbi.nlm.nih.gov/compound/160433","chebi///metacyc","alpha-ribazole///a-ribazole///N1-(alpha-D-ribosyl)-5,6-dimethylbenzimidazole///UNII-ENA499945F///132-13-8///ENA499945F///5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole///AC1L4NLS///AC1Q4Y6A///SCHEMBL1332720///CHEBI:10329///AR-1H7536///AR-1H7537///AK322098///NU006467///C05775///1-alpha-D-Ribofuransido-5,6-dimethylbenzimidazole///1H-Benzimidazole, 5,6-dimethyl-1-alpha-D-ribofuranosyl-///(2S,3R,4S,5R)-2-(5,6-dimethylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol///(5S,2R,3R,4R)-5-(5,6-Dimethylbenzimidazolyl)-2-(hydroxymethyl)oxolane-3,4-diol///(2S,3R,4S,5R)-2-(5,6-dimethylbenzimidazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,170451,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362","No description","C14H18N2O4","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C14H18N2O4/c1-15-9-12(17)16(2)14(19,13(15)18)8-10-4-6-11(20-3)7-5-10/h4-7,19H,8-9H2,1-3H3","HDXYLJVWTXFAMK-UHFFFAOYSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},278.126657056,"Untitled","InChI=1S/C14H18N2O4/c1-15-9-12(17)16(2)14(19,13(15)18)8-10-4-6-11(20-3)7-5-10/h4-7,19H,8-9H2,1-3H3","HDXYLJVWTXFAMK-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c1-15-9-12(17)16(2)14(19,13(15)18)8-10-4-6-11(20-3)7-5-10/h4-7,19H,8-9H2,1-3H3","HDXYLJVWTXFAMK-UHFFFAOYSA-N",0,0,0,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","chebi///hmdb","1-Nitrosopyrrolidine///N-NITROSOPYRROLIDINE///Pyrrolidine, 1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,170451,null,null,"No description","C14H18N2O4",{"$nulls":3},"InChI=1S/C14H18N2O4/c1-15-9-12(17)16(2)14(19,13(15)18)8-10-4-6-11(20-3)7-5-10/h4-7,19H,8-9H2,1-3H3","HDXYLJVWTXFAMK-UHFFFAOYSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",278.126657056,"Untitled","InChI=1S/C14H18N2O4/c1-15-9-12(17)16(2)14(19,13(15)18)8-10-4-6-11(20-3)7-5-10/h4-7,19H,8-9H2,1-3H3","HDXYLJVWTXFAMK-UHFFFAOYSA-N","InChI=1S/C14H18N2O4/c1-15-9-12(17)16(2)14(19,13(15)18)8-10-4-6-11(20-3)7-5-10/h4-7,19H,8-9H2,1-3H3","HDXYLJVWTXFAMK-UHFFFAOYSA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, 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90725///Dibenzo[ghi,pqr]perylene///[6]circulene///ACMC-209eul///AC1L1SCM///BCR272_FLUKA///7YY0X5XT1W///Ambap191-07-1///C84801_ALDRICH///335355_ALDRICH///CHEBI:29863///NSC90725///ZINC1580987///ANW-23515///C24H12///NSC-90725///AKOS015840942///QC-1343///TRA0017233///AJ-27468///AK105951///CJ-25152///LS-54978///PL001928///DB-002675///TR-008861///C1961///FT-0624065///ST24046369///ST45022219///X6669///C19375///16209-EP2275401A1///16209-EP2275409A1///16209-EP2281563A1///16209-EP2284165A1///16209-EP2295421A1///16209-EP2298770A1///16209-EP2308848A1///16209-EP2315502A1///16209-EP2316459A1",null,129736,"CHEBI:29863","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29863","A ortho- and peri-fused polycyclic arene that consists of six peri-fused benzene rings.","C24H12",{"$nulls":3},"InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H","VPUGDVKSAQVFFS-UHFFFAOYSA-N",null,"C19375","http://www.genome.jp/dbget-bin/www_bget?C19375",{"$nulls":3},300.093900384,"CORONENE","InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H","VPUGDVKSAQVFFS-UHFFFAOYSA-N","InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H","VPUGDVKSAQVFFS-UHFFFAOYSA-N",0,1,0,9115,"http://pubchem.ncbi.nlm.nih.gov/compound/9115","chebi///wikidata","CORONENE///Hexabenzobenzene///191-07-1///superbenzene///Dibenzo(ghi,pqr)perylene///UNII-7YY0X5XT1W///CCRIS 908///VPUGDVKSAQVFFS-UHFFFAOYSA-N///EINECS 205-881-7///NSC 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90725///Dibenzo[ghi,pqr]perylene///[6]circulene///ACMC-209eul///AC1L1SCM///BCR272_FLUKA///7YY0X5XT1W///Ambap191-07-1///C84801_ALDRICH///335355_ALDRICH///CHEBI:29863///NSC90725///ZINC1580987///ANW-23515///C24H12///NSC-90725///AKOS015840942///QC-1343///TRA0017233///AJ-27468///AK105951///CJ-25152///LS-54978///PL001928///DB-002675///TR-008861///C1961///FT-0624065///ST24046369///ST45022219///X6669///C19375///16209-EP2275401A1///16209-EP2275409A1///16209-EP2281563A1///16209-EP2284165A1///16209-EP2295421A1///16209-EP2298770A1///16209-EP2308848A1///16209-EP2315502A1///16209-EP2316459A1",null,129736,"CHEBI:29863","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29863","A ortho- and peri-fused polycyclic arene that consists of six peri-fused benzene rings.","C24H12","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H","VPUGDVKSAQVFFS-UHFFFAOYSA-N",null,"C19375","http://www.genome.jp/dbget-bin/www_bget?C19375",{"$nulls":3},300.093900384,"CORONENE","InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H","VPUGDVKSAQVFFS-UHFFFAOYSA-N","InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H","VPUGDVKSAQVFFS-UHFFFAOYSA-N",0,1,0,9115,"http://pubchem.ncbi.nlm.nih.gov/compound/9115","chebi///wikidata","CORONENE///Hexabenzobenzene///191-07-1///superbenzene///Dibenzo(ghi,pqr)perylene///UNII-7YY0X5XT1W///CCRIS 908///VPUGDVKSAQVFFS-UHFFFAOYSA-N///EINECS 205-881-7///NSC 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65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VPUGDVKSAQVFFS-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0120667642915,"VPUGDVKSAQVFFS-UHFFFAOYSA-N",129736,"CHEBI:29863","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29863","A ortho- and peri-fused polycyclic arene that consists of six peri-fused benzene rings.","C24H12",{"$nulls":3},"InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H","VPUGDVKSAQVFFS-UHFFFAOYSA-N",null,"C19375","http://www.genome.jp/dbget-bin/www_bget?C19375",{"$nulls":3},300.093900384,"CORONENE","InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H","VPUGDVKSAQVFFS-UHFFFAOYSA-N","InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H","VPUGDVKSAQVFFS-UHFFFAOYSA-N",0,1,0,9115,"http://pubchem.ncbi.nlm.nih.gov/compound/9115","chebi///wikidata","CORONENE///Hexabenzobenzene///191-07-1///superbenzene///Dibenzo(ghi,pqr)perylene///UNII-7YY0X5XT1W///CCRIS 908///VPUGDVKSAQVFFS-UHFFFAOYSA-N///EINECS 205-881-7///NSC 90725///Dibenzo[ghi,pqr]perylene///[6]circulene///ACMC-209eul///AC1L1SCM///BCR272_FLUKA///7YY0X5XT1W///Ambap191-07-1///C84801_ALDRICH///335355_ALDRICH///CHEBI:29863///NSC90725///ZINC1580987///ANW-23515///C24H12///NSC-90725///AKOS015840942///QC-1343///TRA0017233///AJ-27468///AK105951///CJ-25152///LS-54978///PL001928///DB-002675///TR-008861///C1961///FT-0624065///ST24046369///ST45022219///X6669///C19375///16209-EP2275401A1///16209-EP2275409A1///16209-EP2281563A1///16209-EP2284165A1///16209-EP2295421A1///16209-EP2298770A1///16209-EP2308848A1///16209-EP2315502A1///16209-EP2316459A1",null,129736,"CHEBI:29863","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29863","A ortho- and peri-fused polycyclic arene that consists of six peri-fused benzene rings.","C24H12",{"$nulls":3},"InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H","VPUGDVKSAQVFFS-UHFFFAOYSA-N",null,"C19375","http://www.genome.jp/dbget-bin/www_bget?C19375",{"$nulls":3},300.093900384,"CORONENE","InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H","VPUGDVKSAQVFFS-UHFFFAOYSA-N","InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H","VPUGDVKSAQVFFS-UHFFFAOYSA-N",0,1,0,9115,"http://pubchem.ncbi.nlm.nih.gov/compound/9115","chebi///wikidata","CORONENE///Hexabenzobenzene///191-07-1///superbenzene///Dibenzo(ghi,pqr)perylene///UNII-7YY0X5XT1W///CCRIS 908///VPUGDVKSAQVFFS-UHFFFAOYSA-N///EINECS 205-881-7///NSC 90725///Dibenzo[ghi,pqr]perylene///[6]circulene///ACMC-209eul///AC1L1SCM///BCR272_FLUKA///7YY0X5XT1W///Ambap191-07-1///C84801_ALDRICH///335355_ALDRICH///CHEBI:29863///NSC90725///ZINC1580987///ANW-23515///C24H12///NSC-90725///AKOS015840942///QC-1343///TRA0017233///AJ-27468///AK105951///CJ-25152///LS-54978///PL001928///DB-002675///TR-008861///C1961///FT-0624065///ST24046369///ST45022219///X6669///C19375///16209-EP2275401A1///16209-EP2275409A1///16209-EP2281563A1///16209-EP2284165A1///16209-EP2295421A1///16209-EP2298770A1///16209-EP2308848A1///16209-EP2315502A1///16209-EP2316459A1",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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(207.06565856933594, 118595.4765625), (208.06877136230469, 5362.91259765625), (210.0679931640625, 3325.69384765625), (226.06266784667969, 12440.248046875), (227.07026672363281, 13888.7041015625), (227.10633850097656, 35561.375), (237.93719482421875, 4071.5732421875), (241.08638000488281, 95845.125), (242.08963012695312, 4542.93994140625), (243.07710266113281, 53839.54296875), (254.05780029296875, 4504.96630859375), (255.06393432617188, 3831.42578125), (259.09701538085938, 390342.40625), (260.10073852539062, 23103.046875), (269.08123779296875, 66985.515625), (270.08709716796875, 4938.255859375), (273.1131591796875, 3554.96728515625), (278.87237548828125, 5515.939453125), (284.119140625, 5579.55859375), (286.0484619140625, 14499.546875), (286.08389282226562, 12717.958984375), (300.09725952148438, 15797.185546875), (301.07937622070312, 65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GCJJVIZHAMRYQK-NSHDSACASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0198779437368,"GCJJVIZHAMRYQK-NSHDSACASA-N",33719,"CHEBI:63193","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63193","A cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid.","C13H20N2O2S2","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1","GCJJVIZHAMRYQK-NSHDSACASA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},300.09661988,"N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide","InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)","GCJJVIZHAMRYQK-UHFFFAOYSA-N","InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1","GCJJVIZHAMRYQK-NSHDSACASA-N",0,1,0,56927730,"http://pubchem.ncbi.nlm.nih.gov/compound/56927730","chebi","N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide///CHEBI:63193",null,33719,"CHEBI:63193","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63193","A cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid.","C13H20N2O2S2","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1","GCJJVIZHAMRYQK-NSHDSACASA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},300.09661988,"N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide","InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)","GCJJVIZHAMRYQK-UHFFFAOYSA-N","InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1","GCJJVIZHAMRYQK-NSHDSACASA-N",0,1,0,56927730,"http://pubchem.ncbi.nlm.nih.gov/compound/56927730","chebi","N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide///CHEBI:63193",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GCJJVIZHAMRYQK-NSHDSACASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0198779437368,"GCJJVIZHAMRYQK-NSHDSACASA-N",33719,"CHEBI:63193","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63193","A cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid.","C13H20N2O2S2",{"$nulls":3},"InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1","GCJJVIZHAMRYQK-NSHDSACASA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",300.09661988,"N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide","InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)","GCJJVIZHAMRYQK-UHFFFAOYSA-N","InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1","GCJJVIZHAMRYQK-NSHDSACASA-N",0,1,0,56927730,"http://pubchem.ncbi.nlm.nih.gov/compound/56927730","chebi","N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide///CHEBI:63193",null,33719,"CHEBI:63193","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63193","A cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid.","C13H20N2O2S2",{"$nulls":3},"InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1","GCJJVIZHAMRYQK-NSHDSACASA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",300.09661988,"N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide","InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)","GCJJVIZHAMRYQK-UHFFFAOYSA-N","InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1","GCJJVIZHAMRYQK-NSHDSACASA-N",0,1,0,56927730,"http://pubchem.ncbi.nlm.nih.gov/compound/56927730","chebi","N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide///CHEBI:63193",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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(207.06565856933594, 118595.4765625), (208.06877136230469, 5362.91259765625), (210.0679931640625, 3325.69384765625), (226.06266784667969, 12440.248046875), (227.07026672363281, 13888.7041015625), (227.10633850097656, 35561.375), (237.93719482421875, 4071.5732421875), (241.08638000488281, 95845.125), (242.08963012695312, 4542.93994140625), (243.07710266113281, 53839.54296875), (254.05780029296875, 4504.96630859375), (255.06393432617188, 3831.42578125), (259.09701538085938, 390342.40625), (260.10073852539062, 23103.046875), (269.08123779296875, 66985.515625), (270.08709716796875, 4938.255859375), (273.1131591796875, 3554.96728515625), (278.87237548828125, 5515.939453125), (284.119140625, 5579.55859375), (286.0484619140625, 14499.546875), (286.08389282226562, 12717.958984375), (300.09725952148438, 15797.185546875), (301.07937622070312, 65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GCJJVIZHAMRYQK-NSHDSACASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0198779437368,"GCJJVIZHAMRYQK-NSHDSACASA-N",33719,"CHEBI:63193","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63193","A cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid.","C13H20N2O2S2",{"$nulls":3},"InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1","GCJJVIZHAMRYQK-NSHDSACASA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},300.09661988,"N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide","InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)","GCJJVIZHAMRYQK-UHFFFAOYSA-N","InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1","GCJJVIZHAMRYQK-NSHDSACASA-N",0,1,0,56927730,"http://pubchem.ncbi.nlm.nih.gov/compound/56927730","chebi","N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide///CHEBI:63193",null,33719,"CHEBI:63193","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63193","A cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid.","C13H20N2O2S2",{"$nulls":3},"InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1","GCJJVIZHAMRYQK-NSHDSACASA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},300.09661988,"N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide","InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)","GCJJVIZHAMRYQK-UHFFFAOYSA-N","InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1","GCJJVIZHAMRYQK-NSHDSACASA-N",0,1,0,56927730,"http://pubchem.ncbi.nlm.nih.gov/compound/56927730","chebi","N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide///CHEBI:63193",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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2880.76318359375), (104.17152404785156, 2944.240234375), (107.04971313476562, 94919.1640625), (109.02935028076172, 3972.777099609375), (111.04472351074219, 5305.60302734375), (111.08106231689453, 3555.492919921875), (116.36678314208984, 2848.93994140625), (121.02886962890625, 1320196.5), (122.03200531005859, 44341.22265625), (127.03937530517578, 5510.083984375), (129.09132385253906, 5855.1982421875), (133.0645751953125, 4355.39404296875), (133.950439453125, 2763.06005859375), (145.10079956054688, 3948.989990234375), (147.04411315917969, 9699.6123046875), (149.06013488769531, 4103.6806640625), (153.05494689941406, 79909.421875), (159.08030700683594, 3931.966064453125), (161.06053161621094, 3983.37744140625), (164.04747009277344, 5410.455078125), (181.05009460449219, 163418.265625), (181.06460571289062, 11066.265625), (181.08549499511719, 13168.1474609375), (181.1011962890625, 3046.678955078125), (182.05296325683594, 4124.09716796875), (192.04196166992188, 17165.28125), (207.06565856933594, 118595.4765625), (208.06877136230469, 5362.91259765625), (210.0679931640625, 3325.69384765625), (226.06266784667969, 12440.248046875), (227.07026672363281, 13888.7041015625), (227.10633850097656, 35561.375), (237.93719482421875, 4071.5732421875), (241.08638000488281, 95845.125), (242.08963012695312, 4542.93994140625), (243.07710266113281, 53839.54296875), (254.05780029296875, 4504.96630859375), (255.06393432617188, 3831.42578125), (259.09701538085938, 390342.40625), (260.10073852539062, 23103.046875), (269.08123779296875, 66985.515625), (270.08709716796875, 4938.255859375), (273.1131591796875, 3554.96728515625), (278.87237548828125, 5515.939453125), (284.119140625, 5579.55859375), (286.0484619140625, 14499.546875), (286.08389282226562, 12717.958984375), (300.09725952148438, 15797.185546875), (301.07937622070312, 65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GCJJVIZHAMRYQK-NSHDSACASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0198779437368,"GCJJVIZHAMRYQK-NSHDSACASA-N",33719,"CHEBI:63193","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63193","A cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid.","C13H20N2O2S2","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1","GCJJVIZHAMRYQK-NSHDSACASA-N",{"$nulls":6},300.09661988,"N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide","InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)","GCJJVIZHAMRYQK-UHFFFAOYSA-N","InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1","GCJJVIZHAMRYQK-NSHDSACASA-N",0,1,0,56927730,"http://pubchem.ncbi.nlm.nih.gov/compound/56927730","chebi","N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide///CHEBI:63193",null,33719,"CHEBI:63193","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63193","A cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid.","C13H20N2O2S2","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1","GCJJVIZHAMRYQK-NSHDSACASA-N",{"$nulls":6},300.09661988,"N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide","InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)","GCJJVIZHAMRYQK-UHFFFAOYSA-N","InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1","GCJJVIZHAMRYQK-NSHDSACASA-N",0,1,0,56927730,"http://pubchem.ncbi.nlm.nih.gov/compound/56927730","chebi","N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide///CHEBI:63193",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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The chloride salt is the histological dye 'Gallamin blue'.///An organic chloride salt composed of 1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the HE stain.","C15H14N3O4+",{"$nulls":3},"InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O",{"$nulls":6},300.097882348,"Gallamin blue///Gallamin blue(1+)","InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O","InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O",0,1,1,25058192,"http://pubchem.ncbi.nlm.nih.gov/compound/25058192","chebi","C.I. 51045///C.I. Mordant Blue 45///mordant blue 45///Gallamin blue cation",null,28833,"CHEBI:88296///CHEBI:88299","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88296///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88299","An organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carbamoyl and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'Gallamin blue'.///An organic chloride salt composed of 1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the HE stain.","C15H14N3O4+",{"$nulls":3},"InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O",{"$nulls":6},300.097882348,"Gallamin blue///Gallamin blue(1+)","InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O","InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O",0,1,1,25058192,"http://pubchem.ncbi.nlm.nih.gov/compound/25058192","chebi","C.I. 51045///C.I. Mordant Blue 45///mordant blue 45///Gallamin blue cation",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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The chloride salt is the histological dye 'Gallamin blue'.///An organic chloride salt composed of 1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the HE stain.","C15H14N3O4+","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},300.097882348,"Gallamin blue///Gallamin blue(1+)","InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O","InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O",0,1,1,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","chebi","C.I. 51045///C.I. Mordant Blue 45///mordant blue 45///Gallamin blue cation",null,28833,"CHEBI:88296///CHEBI:88299","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88296///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88299","An organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carbamoyl and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'Gallamin blue'.///An organic chloride salt composed of 1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the HE stain.","C15H14N3O4+","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},300.097882348,"Gallamin blue///Gallamin blue(1+)","InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O","InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O",0,1,1,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","chebi","C.I. 51045///C.I. Mordant Blue 45///mordant blue 45///Gallamin blue cation",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
[301,4.2623307,5178146.5,23.33,"('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')","[(57.436355590820312, 2798.91845703125), (64.860694885253906, 4526.2802734375), (65.039520263671875, 14195.7021484375), (83.086334228515625, 4275.111328125), (85.029365539550781, 3502.085693359375), (95.631637573242188, 3189.123046875), (99.978263854980469, 2880.76318359375), (104.17152404785156, 2944.240234375), (107.04971313476562, 94919.1640625), (109.02935028076172, 3972.777099609375), (111.04472351074219, 5305.60302734375), (111.08106231689453, 3555.492919921875), (116.36678314208984, 2848.93994140625), (121.02886962890625, 1320196.5), (122.03200531005859, 44341.22265625), (127.03937530517578, 5510.083984375), (129.09132385253906, 5855.1982421875), (133.0645751953125, 4355.39404296875), (133.950439453125, 2763.06005859375), (145.10079956054688, 3948.989990234375), (147.04411315917969, 9699.6123046875), (149.06013488769531, 4103.6806640625), (153.05494689941406, 79909.421875), (159.08030700683594, 3931.966064453125), (161.06053161621094, 3983.37744140625), (164.04747009277344, 5410.455078125), (181.05009460449219, 163418.265625), (181.06460571289062, 11066.265625), (181.08549499511719, 13168.1474609375), (181.1011962890625, 3046.678955078125), (182.05296325683594, 4124.09716796875), (192.04196166992188, 17165.28125), (207.06565856933594, 118595.4765625), (208.06877136230469, 5362.91259765625), (210.0679931640625, 3325.69384765625), (226.06266784667969, 12440.248046875), (227.07026672363281, 13888.7041015625), (227.10633850097656, 35561.375), (237.93719482421875, 4071.5732421875), (241.08638000488281, 95845.125), (242.08963012695312, 4542.93994140625), (243.07710266113281, 53839.54296875), (254.05780029296875, 4504.96630859375), (255.06393432617188, 3831.42578125), (259.09701538085938, 390342.40625), (260.10073852539062, 23103.046875), (269.08123779296875, 66985.515625), (270.08709716796875, 4938.255859375), (273.1131591796875, 3554.96728515625), (278.87237548828125, 5515.939453125), (284.119140625, 5579.55859375), (286.0484619140625, 14499.546875), (286.08389282226562, 12717.958984375), (300.09725952148438, 15797.185546875), (301.07937622070312, 65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FIMVKHOYPBUPQO-UHFFFAOYSA-O.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.225660946835,"FIMVKHOYPBUPQO-UHFFFAOYSA-O",28833,"CHEBI:88296///CHEBI:88299","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88296///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88299","An organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carbamoyl and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'Gallamin blue'.///An organic chloride salt composed of 1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the HE stain.","C15H14N3O4+",{"$nulls":3},"InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",300.097882348,"Gallamin blue///Gallamin blue(1+)","InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O","InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O",0,1,1,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","chebi","C.I. 51045///C.I. Mordant Blue 45///mordant blue 45///Gallamin blue cation",null,28833,"CHEBI:88296///CHEBI:88299","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88296///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88299","An organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carbamoyl and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'Gallamin blue'.///An organic chloride salt composed of 1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the HE stain.","C15H14N3O4+",{"$nulls":3},"InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",300.097882348,"Gallamin blue///Gallamin blue(1+)","InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O","InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O",0,1,1,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","chebi","C.I. 51045///C.I. Mordant Blue 45///mordant blue 45///Gallamin blue cation",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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The chloride salt is the histological dye 'Gallamin blue'.///An organic chloride salt composed of 1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the HE stain.","C15H14N3O4+",{"$nulls":3},"InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},300.097882348,"Gallamin blue///Gallamin blue(1+)","InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O","InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O",0,1,1,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","C.I. 51045///C.I. Mordant Blue 45///mordant blue 45///Gallamin blue cation",null,28833,"CHEBI:88296///CHEBI:88299","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88296///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88299","An organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carbamoyl and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'Gallamin blue'.///An organic chloride salt composed of 1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the HE stain.","C15H14N3O4+",{"$nulls":3},"InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},300.097882348,"Gallamin blue///Gallamin blue(1+)","InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O","InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1","FIMVKHOYPBUPQO-UHFFFAOYSA-O",0,1,1,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","C.I. 51045///C.I. Mordant Blue 45///mordant blue 45///Gallamin blue cation",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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(E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,196411,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362","No description","C17H16O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C17H16O5/c1-8(2)4-5-21-12-7-10(18)14-15-13(12)9(3)6-11(19)16(15)22-17(14)20/h4,6-7,18-19H,5H2,1-3H3","KPNJVOOFZSPOCT-UHFFFAOYSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},300.099773612,"Untitled","InChI=1S/C17H16O5/c1-8(2)4-5-21-12-7-10(18)14-15-13(12)9(3)6-11(19)16(15)22-17(14)20/h4,6-7,18-19H,5H2,1-3H3","KPNJVOOFZSPOCT-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8(2)4-5-21-12-7-10(18)14-15-13(12)9(3)6-11(19)16(15)22-17(14)20/h4,6-7,18-19H,5H2,1-3H3","KPNJVOOFZSPOCT-UHFFFAOYSA-N",0,0,0,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","chebi///hmdb","1-Nitrosopyrrolidine///N-NITROSOPYRROLIDINE///Pyrrolidine, 1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. 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(9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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2880.76318359375), (104.17152404785156, 2944.240234375), (107.04971313476562, 94919.1640625), (109.02935028076172, 3972.777099609375), (111.04472351074219, 5305.60302734375), (111.08106231689453, 3555.492919921875), (116.36678314208984, 2848.93994140625), (121.02886962890625, 1320196.5), (122.03200531005859, 44341.22265625), (127.03937530517578, 5510.083984375), (129.09132385253906, 5855.1982421875), (133.0645751953125, 4355.39404296875), (133.950439453125, 2763.06005859375), (145.10079956054688, 3948.989990234375), (147.04411315917969, 9699.6123046875), (149.06013488769531, 4103.6806640625), (153.05494689941406, 79909.421875), (159.08030700683594, 3931.966064453125), (161.06053161621094, 3983.37744140625), (164.04747009277344, 5410.455078125), (181.05009460449219, 163418.265625), (181.06460571289062, 11066.265625), (181.08549499511719, 13168.1474609375), (181.1011962890625, 3046.678955078125), (182.05296325683594, 4124.09716796875), (192.04196166992188, 17165.28125), (207.06565856933594, 118595.4765625), (208.06877136230469, 5362.91259765625), (210.0679931640625, 3325.69384765625), (226.06266784667969, 12440.248046875), (227.07026672363281, 13888.7041015625), (227.10633850097656, 35561.375), (237.93719482421875, 4071.5732421875), (241.08638000488281, 95845.125), (242.08963012695312, 4542.93994140625), (243.07710266113281, 53839.54296875), (254.05780029296875, 4504.96630859375), (255.06393432617188, 3831.42578125), (259.09701538085938, 390342.40625), (260.10073852539062, 23103.046875), (269.08123779296875, 66985.515625), (270.08709716796875, 4938.255859375), (273.1131591796875, 3554.96728515625), (278.87237548828125, 5515.939453125), (284.119140625, 5579.55859375), (286.0484619140625, 14499.546875), (286.08389282226562, 12717.958984375), (300.09725952148438, 15797.185546875), (301.07937622070312, 65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AVVSZZOYGZWHMW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.988275219412,"AVVSZZOYGZWHMW-UHFFFAOYSA-N",175180,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-8-5-10(20-3)6-12-14(8)15-9(2)16(17(18)19)11(21-4)7-13(15)22-12/h5-7H,1-4H3,(H,18,19)","AVVSZZOYGZWHMW-UHFFFAOYSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},300.099773612,"Untitled","InChI=1S/C17H16O5/c1-8-5-10(20-3)6-12-14(8)15-9(2)16(17(18)19)11(21-4)7-13(15)22-12/h5-7H,1-4H3,(H,18,19)","AVVSZZOYGZWHMW-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-5-10(20-3)6-12-14(8)15-9(2)16(17(18)19)11(21-4)7-13(15)22-12/h5-7H,1-4H3,(H,18,19)","AVVSZZOYGZWHMW-UHFFFAOYSA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,175180,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-8-5-10(20-3)6-12-14(8)15-9(2)16(17(18)19)11(21-4)7-13(15)22-12/h5-7H,1-4H3,(H,18,19)","AVVSZZOYGZWHMW-UHFFFAOYSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},300.099773612,"Untitled","InChI=1S/C17H16O5/c1-8-5-10(20-3)6-12-14(8)15-9(2)16(17(18)19)11(21-4)7-13(15)22-12/h5-7H,1-4H3,(H,18,19)","AVVSZZOYGZWHMW-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-5-10(20-3)6-12-14(8)15-9(2)16(17(18)19)11(21-4)7-13(15)22-12/h5-7H,1-4H3,(H,18,19)","AVVSZZOYGZWHMW-UHFFFAOYSA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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[301,4.2623307,5178146.5,23.33,"('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')","[(57.436355590820312, 2798.91845703125), (64.860694885253906, 4526.2802734375), (65.039520263671875, 14195.7021484375), (83.086334228515625, 4275.111328125), (85.029365539550781, 3502.085693359375), (95.631637573242188, 3189.123046875), (99.978263854980469, 2880.76318359375), (104.17152404785156, 2944.240234375), (107.04971313476562, 94919.1640625), (109.02935028076172, 3972.777099609375), (111.04472351074219, 5305.60302734375), (111.08106231689453, 3555.492919921875), (116.36678314208984, 2848.93994140625), (121.02886962890625, 1320196.5), (122.03200531005859, 44341.22265625), (127.03937530517578, 5510.083984375), (129.09132385253906, 5855.1982421875), (133.0645751953125, 4355.39404296875), (133.950439453125, 2763.06005859375), (145.10079956054688, 3948.989990234375), (147.04411315917969, 9699.6123046875), (149.06013488769531, 4103.6806640625), (153.05494689941406, 79909.421875), (159.08030700683594, 3931.966064453125), (161.06053161621094, 3983.37744140625), (164.04747009277344, 5410.455078125), (181.05009460449219, 163418.265625), (181.06460571289062, 11066.265625), (181.08549499511719, 13168.1474609375), (181.1011962890625, 3046.678955078125), (182.05296325683594, 4124.09716796875), (192.04196166992188, 17165.28125), (207.06565856933594, 118595.4765625), (208.06877136230469, 5362.91259765625), (210.0679931640625, 3325.69384765625), (226.06266784667969, 12440.248046875), (227.07026672363281, 13888.7041015625), (227.10633850097656, 35561.375), (237.93719482421875, 4071.5732421875), (241.08638000488281, 95845.125), (242.08963012695312, 4542.93994140625), (243.07710266113281, 53839.54296875), (254.05780029296875, 4504.96630859375), (255.06393432617188, 3831.42578125), (259.09701538085938, 390342.40625), (260.10073852539062, 23103.046875), (269.08123779296875, 66985.515625), (270.08709716796875, 4938.255859375), (273.1131591796875, 3554.96728515625), (278.87237548828125, 5515.939453125), (284.119140625, 5579.55859375), (286.0484619140625, 14499.546875), (286.08389282226562, 12717.958984375), (300.09725952148438, 15797.185546875), (301.07937622070312, 65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDEMWSJTNCFIGR-WBVHZDCISA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.698176434075,"HDEMWSJTNCFIGR-WBVHZDCISA-N",40265,"CHEBI:70653","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70653","A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 3, 5 and 7 and methyl groups at positions 6 and 8 (the 2S,3S-stereoisomer). It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2.","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1","HDEMWSJTNCFIGR-WBVHZDCISA-N",{"$nulls":6},300.099773612,"CHEBI:70653","InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3","HDEMWSJTNCFIGR-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1","HDEMWSJTNCFIGR-WBVHZDCISA-N",0,1,0,56656175,"http://pubchem.ncbi.nlm.nih.gov/compound/56656175","chebi","CHEBI:70653///(2S,3S)-2,3-trans-5,7-dihydroxy-6,8-dimethyldihydroflavonol///(2S,3S)-3,5,7-trihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydro-4H-chromen-4-one",null,40265,"CHEBI:70653","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70653","A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 3, 5 and 7 and methyl groups at positions 6 and 8 (the 2S,3S-stereoisomer). It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2.","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1","HDEMWSJTNCFIGR-WBVHZDCISA-N",{"$nulls":6},300.099773612,"CHEBI:70653","InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3","HDEMWSJTNCFIGR-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1","HDEMWSJTNCFIGR-WBVHZDCISA-N",0,1,0,56656175,"http://pubchem.ncbi.nlm.nih.gov/compound/56656175","chebi","CHEBI:70653///(2S,3S)-2,3-trans-5,7-dihydroxy-6,8-dimethyldihydroflavonol///(2S,3S)-3,5,7-trihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydro-4H-chromen-4-one",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
[301,4.2623307,5178146.5,23.33,"('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')","[(57.436355590820312, 2798.91845703125), (64.860694885253906, 4526.2802734375), (65.039520263671875, 14195.7021484375), (83.086334228515625, 4275.111328125), (85.029365539550781, 3502.085693359375), (95.631637573242188, 3189.123046875), (99.978263854980469, 2880.76318359375), (104.17152404785156, 2944.240234375), (107.04971313476562, 94919.1640625), (109.02935028076172, 3972.777099609375), (111.04472351074219, 5305.60302734375), (111.08106231689453, 3555.492919921875), (116.36678314208984, 2848.93994140625), (121.02886962890625, 1320196.5), (122.03200531005859, 44341.22265625), (127.03937530517578, 5510.083984375), (129.09132385253906, 5855.1982421875), (133.0645751953125, 4355.39404296875), (133.950439453125, 2763.06005859375), (145.10079956054688, 3948.989990234375), (147.04411315917969, 9699.6123046875), (149.06013488769531, 4103.6806640625), (153.05494689941406, 79909.421875), (159.08030700683594, 3931.966064453125), (161.06053161621094, 3983.37744140625), (164.04747009277344, 5410.455078125), (181.05009460449219, 163418.265625), (181.06460571289062, 11066.265625), (181.08549499511719, 13168.1474609375), (181.1011962890625, 3046.678955078125), (182.05296325683594, 4124.09716796875), (192.04196166992188, 17165.28125), (207.06565856933594, 118595.4765625), (208.06877136230469, 5362.91259765625), (210.0679931640625, 3325.69384765625), (226.06266784667969, 12440.248046875), (227.07026672363281, 13888.7041015625), (227.10633850097656, 35561.375), (237.93719482421875, 4071.5732421875), (241.08638000488281, 95845.125), (242.08963012695312, 4542.93994140625), (243.07710266113281, 53839.54296875), (254.05780029296875, 4504.96630859375), (255.06393432617188, 3831.42578125), (259.09701538085938, 390342.40625), (260.10073852539062, 23103.046875), (269.08123779296875, 66985.515625), (270.08709716796875, 4938.255859375), (273.1131591796875, 3554.96728515625), (278.87237548828125, 5515.939453125), (284.119140625, 5579.55859375), (286.0484619140625, 14499.546875), (286.08389282226562, 12717.958984375), (300.09725952148438, 15797.185546875), (301.07937622070312, 65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDEMWSJTNCFIGR-WBVHZDCISA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.698176434075,"HDEMWSJTNCFIGR-WBVHZDCISA-N",40265,"CHEBI:70653","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70653","A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 3, 5 and 7 and methyl groups at positions 6 and 8 (the 2S,3S-stereoisomer). It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2.","C17H16O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1","HDEMWSJTNCFIGR-WBVHZDCISA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},300.099773612,"CHEBI:70653","InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3","HDEMWSJTNCFIGR-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1","HDEMWSJTNCFIGR-WBVHZDCISA-N",0,1,0,56656175,"http://pubchem.ncbi.nlm.nih.gov/compound/56656175","chebi","CHEBI:70653///(2S,3S)-2,3-trans-5,7-dihydroxy-6,8-dimethyldihydroflavonol///(2S,3S)-3,5,7-trihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydro-4H-chromen-4-one",null,40265,"CHEBI:70653","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70653","A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 3, 5 and 7 and methyl groups at positions 6 and 8 (the 2S,3S-stereoisomer). It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2.","C17H16O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1","HDEMWSJTNCFIGR-WBVHZDCISA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},300.099773612,"CHEBI:70653","InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3","HDEMWSJTNCFIGR-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1","HDEMWSJTNCFIGR-WBVHZDCISA-N",0,1,0,56656175,"http://pubchem.ncbi.nlm.nih.gov/compound/56656175","chebi","CHEBI:70653///(2S,3S)-2,3-trans-5,7-dihydroxy-6,8-dimethyldihydroflavonol///(2S,3S)-3,5,7-trihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydro-4H-chromen-4-one",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
[301,4.2623307,5178146.5,23.33,"('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')","[(57.436355590820312, 2798.91845703125), (64.860694885253906, 4526.2802734375), (65.039520263671875, 14195.7021484375), (83.086334228515625, 4275.111328125), (85.029365539550781, 3502.085693359375), (95.631637573242188, 3189.123046875), (99.978263854980469, 2880.76318359375), (104.17152404785156, 2944.240234375), (107.04971313476562, 94919.1640625), (109.02935028076172, 3972.777099609375), (111.04472351074219, 5305.60302734375), (111.08106231689453, 3555.492919921875), (116.36678314208984, 2848.93994140625), (121.02886962890625, 1320196.5), (122.03200531005859, 44341.22265625), (127.03937530517578, 5510.083984375), (129.09132385253906, 5855.1982421875), (133.0645751953125, 4355.39404296875), (133.950439453125, 2763.06005859375), (145.10079956054688, 3948.989990234375), (147.04411315917969, 9699.6123046875), (149.06013488769531, 4103.6806640625), (153.05494689941406, 79909.421875), (159.08030700683594, 3931.966064453125), (161.06053161621094, 3983.37744140625), (164.04747009277344, 5410.455078125), (181.05009460449219, 163418.265625), (181.06460571289062, 11066.265625), (181.08549499511719, 13168.1474609375), (181.1011962890625, 3046.678955078125), (182.05296325683594, 4124.09716796875), (192.04196166992188, 17165.28125), (207.06565856933594, 118595.4765625), (208.06877136230469, 5362.91259765625), (210.0679931640625, 3325.69384765625), (226.06266784667969, 12440.248046875), (227.07026672363281, 13888.7041015625), (227.10633850097656, 35561.375), (237.93719482421875, 4071.5732421875), (241.08638000488281, 95845.125), (242.08963012695312, 4542.93994140625), (243.07710266113281, 53839.54296875), (254.05780029296875, 4504.96630859375), (255.06393432617188, 3831.42578125), (259.09701538085938, 390342.40625), (260.10073852539062, 23103.046875), (269.08123779296875, 66985.515625), (270.08709716796875, 4938.255859375), (273.1131591796875, 3554.96728515625), (278.87237548828125, 5515.939453125), (284.119140625, 5579.55859375), (286.0484619140625, 14499.546875), (286.08389282226562, 12717.958984375), (300.09725952148438, 15797.185546875), (301.07937622070312, 65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDEMWSJTNCFIGR-WBVHZDCISA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.698176434075,"HDEMWSJTNCFIGR-WBVHZDCISA-N",40265,"CHEBI:70653","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70653","A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 3, 5 and 7 and methyl groups at positions 6 and 8 (the 2S,3S-stereoisomer). It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2.","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1","HDEMWSJTNCFIGR-WBVHZDCISA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",300.099773612,"CHEBI:70653","InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3","HDEMWSJTNCFIGR-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1","HDEMWSJTNCFIGR-WBVHZDCISA-N",0,1,0,56656175,"http://pubchem.ncbi.nlm.nih.gov/compound/56656175","chebi","CHEBI:70653///(2S,3S)-2,3-trans-5,7-dihydroxy-6,8-dimethyldihydroflavonol///(2S,3S)-3,5,7-trihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydro-4H-chromen-4-one",null,40265,"CHEBI:70653","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70653","A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 3, 5 and 7 and methyl groups at positions 6 and 8 (the 2S,3S-stereoisomer). It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2.","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1","HDEMWSJTNCFIGR-WBVHZDCISA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",300.099773612,"CHEBI:70653","InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3","HDEMWSJTNCFIGR-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1","HDEMWSJTNCFIGR-WBVHZDCISA-N",0,1,0,56656175,"http://pubchem.ncbi.nlm.nih.gov/compound/56656175","chebi","CHEBI:70653///(2S,3S)-2,3-trans-5,7-dihydroxy-6,8-dimethyldihydroflavonol///(2S,3S)-3,5,7-trihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydro-4H-chromen-4-one",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
[301,4.2623307,5178146.5,23.33,"('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')","[(57.436355590820312, 2798.91845703125), (64.860694885253906, 4526.2802734375), (65.039520263671875, 14195.7021484375), (83.086334228515625, 4275.111328125), (85.029365539550781, 3502.085693359375), (95.631637573242188, 3189.123046875), (99.978263854980469, 2880.76318359375), (104.17152404785156, 2944.240234375), (107.04971313476562, 94919.1640625), (109.02935028076172, 3972.777099609375), (111.04472351074219, 5305.60302734375), (111.08106231689453, 3555.492919921875), (116.36678314208984, 2848.93994140625), (121.02886962890625, 1320196.5), (122.03200531005859, 44341.22265625), (127.03937530517578, 5510.083984375), (129.09132385253906, 5855.1982421875), (133.0645751953125, 4355.39404296875), (133.950439453125, 2763.06005859375), (145.10079956054688, 3948.989990234375), (147.04411315917969, 9699.6123046875), (149.06013488769531, 4103.6806640625), (153.05494689941406, 79909.421875), (159.08030700683594, 3931.966064453125), (161.06053161621094, 3983.37744140625), (164.04747009277344, 5410.455078125), (181.05009460449219, 163418.265625), (181.06460571289062, 11066.265625), (181.08549499511719, 13168.1474609375), (181.1011962890625, 3046.678955078125), (182.05296325683594, 4124.09716796875), (192.04196166992188, 17165.28125), (207.06565856933594, 118595.4765625), (208.06877136230469, 5362.91259765625), (210.0679931640625, 3325.69384765625), (226.06266784667969, 12440.248046875), (227.07026672363281, 13888.7041015625), (227.10633850097656, 35561.375), (237.93719482421875, 4071.5732421875), (241.08638000488281, 95845.125), (242.08963012695312, 4542.93994140625), (243.07710266113281, 53839.54296875), (254.05780029296875, 4504.96630859375), (255.06393432617188, 3831.42578125), (259.09701538085938, 390342.40625), (260.10073852539062, 23103.046875), (269.08123779296875, 66985.515625), (270.08709716796875, 4938.255859375), (273.1131591796875, 3554.96728515625), (278.87237548828125, 5515.939453125), (284.119140625, 5579.55859375), (286.0484619140625, 14499.546875), (286.08389282226562, 12717.958984375), (300.09725952148438, 15797.185546875), (301.07937622070312, 65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDEMWSJTNCFIGR-WBVHZDCISA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.698176434075,"HDEMWSJTNCFIGR-WBVHZDCISA-N",40265,"CHEBI:70653","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70653","A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 3, 5 and 7 and methyl groups at positions 6 and 8 (the 2S,3S-stereoisomer). It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2.","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1","HDEMWSJTNCFIGR-WBVHZDCISA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},300.099773612,"CHEBI:70653","InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3","HDEMWSJTNCFIGR-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1","HDEMWSJTNCFIGR-WBVHZDCISA-N",0,1,0,56656175,"http://pubchem.ncbi.nlm.nih.gov/compound/56656175","chebi","CHEBI:70653///(2S,3S)-2,3-trans-5,7-dihydroxy-6,8-dimethyldihydroflavonol///(2S,3S)-3,5,7-trihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydro-4H-chromen-4-one",null,40265,"CHEBI:70653","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70653","A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 3, 5 and 7 and methyl groups at positions 6 and 8 (the 2S,3S-stereoisomer). It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2.","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1","HDEMWSJTNCFIGR-WBVHZDCISA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},300.099773612,"CHEBI:70653","InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3","HDEMWSJTNCFIGR-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1","HDEMWSJTNCFIGR-WBVHZDCISA-N",0,1,0,56656175,"http://pubchem.ncbi.nlm.nih.gov/compound/56656175","chebi","CHEBI:70653///(2S,3S)-2,3-trans-5,7-dihydroxy-6,8-dimethyldihydroflavonol///(2S,3S)-3,5,7-trihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydro-4H-chromen-4-one",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,189570,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362","No description","C17H16O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C17H16O5/c1-9-5-12(18)3-4-15(9)22-13-7-11-6-10(2)21-17(20)16(11)14(19)8-13/h3-5,7-8,10,18-19H,6H2,1-2H3/t10-/m1/s1","IUPFFJUFFWRGKA-SNVBAGLBSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},300.099773612,"Untitled","InChI=1S/C17H16O5/c1-9-5-12(18)3-4-15(9)22-13-7-11-6-10(2)21-17(20)16(11)14(19)8-13/h3-5,7-8,10,18-19H,6H2,1-2H3","IUPFFJUFFWRGKA-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-9-5-12(18)3-4-15(9)22-13-7-11-6-10(2)21-17(20)16(11)14(19)8-13/h3-5,7-8,10,18-19H,6H2,1-2H3/t10-/m1/s1","IUPFFJUFFWRGKA-SNVBAGLBSA-N",0,0,0,13591,"http://pubchem.ncbi.nlm.nih.gov/compound/13591","chebi///hmdb","1-Nitrosopyrrolidine///N-NITROSOPYRROLIDINE///Pyrrolidine, 1-nitroso-///930-55-2///NPYR///No-pyr///Nitrosopyrrolidine///N-Nitrosopyrrolidin///1-Pyrrolidinamine, N-nitroso-///N-PYR///1-nitroso-Pyrrolidine///NSC 18797///RCRA waste no. U180///RCRA waste number U180///UNII-SZ4J5WK201///N-Nitrosopyrrolidin [German]///CCRIS 478///Pyrrole, tetrahydro-N-nitroso-///CHEBI:82362///HSDB 5116///WNYADZVDBIBLJJ-UHFFFAOYSA-N///EINECS 213-218-8///BRN 0107615///AI3-62030///DSSTox_CID_1062///DSSTox_RID_75925///DSSTox_GSID_21062///CAS-930-55-2///N-Nitroso-pyrrolidine///Pyrrolidine, nitroso-///N-N-PYR///WLN: T5NTJ ANO///PYRROLIDINE,NITROSO-///SCHEMBL606668///158240_ALDRICH///AC1L221U///CHEMBL351175///SZ4J5WK201///CTK3I6756///158240_SIGMA///LTBB004429///NSC18797///ZINC4528554///Tox21_202356///Tox21_302913///NSC-18797///ZINC04528554///AKOS006227868///LS-7154///MCULE-8449068120",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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(207.06565856933594, 118595.4765625), (208.06877136230469, 5362.91259765625), (210.0679931640625, 3325.69384765625), (226.06266784667969, 12440.248046875), (227.07026672363281, 13888.7041015625), (227.10633850097656, 35561.375), (237.93719482421875, 4071.5732421875), (241.08638000488281, 95845.125), (242.08963012695312, 4542.93994140625), (243.07710266113281, 53839.54296875), (254.05780029296875, 4504.96630859375), (255.06393432617188, 3831.42578125), (259.09701538085938, 390342.40625), (260.10073852539062, 23103.046875), (269.08123779296875, 66985.515625), (270.08709716796875, 4938.255859375), (273.1131591796875, 3554.96728515625), (278.87237548828125, 5515.939453125), (284.119140625, 5579.55859375), (286.0484619140625, 14499.546875), (286.08389282226562, 12717.958984375), (300.09725952148438, 15797.185546875), (301.07937622070312, 65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IUPFFJUFFWRGKA-SNVBAGLBSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.05693489536,"IUPFFJUFFWRGKA-SNVBAGLBSA-N",189570,null,null,"No description","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-9-5-12(18)3-4-15(9)22-13-7-11-6-10(2)21-17(20)16(11)14(19)8-13/h3-5,7-8,10,18-19H,6H2,1-2H3/t10-/m1/s1","IUPFFJUFFWRGKA-SNVBAGLBSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",300.099773612,"Untitled","InChI=1S/C17H16O5/c1-9-5-12(18)3-4-15(9)22-13-7-11-6-10(2)21-17(20)16(11)14(19)8-13/h3-5,7-8,10,18-19H,6H2,1-2H3","IUPFFJUFFWRGKA-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-9-5-12(18)3-4-15(9)22-13-7-11-6-10(2)21-17(20)16(11)14(19)8-13/h3-5,7-8,10,18-19H,6H2,1-2H3/t10-/m1/s1","IUPFFJUFFWRGKA-SNVBAGLBSA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,189570,null,null,"No description","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-9-5-12(18)3-4-15(9)22-13-7-11-6-10(2)21-17(20)16(11)14(19)8-13/h3-5,7-8,10,18-19H,6H2,1-2H3/t10-/m1/s1","IUPFFJUFFWRGKA-SNVBAGLBSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",300.099773612,"Untitled","InChI=1S/C17H16O5/c1-9-5-12(18)3-4-15(9)22-13-7-11-6-10(2)21-17(20)16(11)14(19)8-13/h3-5,7-8,10,18-19H,6H2,1-2H3","IUPFFJUFFWRGKA-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-9-5-12(18)3-4-15(9)22-13-7-11-6-10(2)21-17(20)16(11)14(19)8-13/h3-5,7-8,10,18-19H,6H2,1-2H3/t10-/m1/s1","IUPFFJUFFWRGKA-SNVBAGLBSA-N",0,0,0,9548611,"http://pubchem.ncbi.nlm.nih.gov/compound/9548611","wikidata///metacyc","GYROMITRIN///Acetaldehyde methylformylhydrazone///Acetaldehyde N-methyl-N-formylhydrazone///Acetaldehyde N-methylformylhydrazone///Formic acid, ethylidenemethylhydrazide///Ethylidene gyromitrin///Hydrazinecarboxaldehyde, ethylidenemethyl-///Formic acid, 2-ethylidene-1-methylhydrazide///N-Methyl-N-formylhydrazone acetaldehyde///Acetaldehyde, N-formyl-N-methylhydrazone///CCRIS 5705///16568-02-8///Cetaldehyde methylformylhydrazone///Acetaldehyde formylmethylhydrazone///HSDB 3489///N'-ethylidene-N-methylformohydrazide///NSC 240877///Acetaldehyde N-formyl-N-methylhydrazone///Acetaldehyde-N-formyl-N-methylhydrazone///Acetaldehyde-N-methyl-N-formylhydrazone///BRN 1922396///Acetylaldehyde-N-methyl-N-formylhydrazone///formic acid 2-ethylidene-1-methylhydrazide///Hydrazine carboxaldehyde, ethylidenemethyl-///Hydrazine carboxyaldehyde, ethylidenemethyl-///N-Methyl-N-formyl hydrazone of acetaldehyde///N'-[(1E)-ethylidene]-N-methylformic hydrazide///C4H8N2O///N'-ethylidene-N-methylformic hydrazide///WLN: VHN1&NU2///UNII-S9J72G0T46///CHEBI:5583///SCHEMBL2932999///IMAGWKUTFZRWSB-HWKANZROSA-N///S9J72G0T46///NSC240877///AKOS006279315///CCG-214846///LS-7167///NSC-240877///N'-[-ethylidene]-N-methylformic hydrazide///Formic acid, N'-ethylidene-N-methyl-hydrazide///C08305///Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI)///N'-[(E)-Ethylidene]-N-methylformic hydrazide #///20156-05-2///69349-96-8",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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(207.06565856933594, 118595.4765625), (208.06877136230469, 5362.91259765625), (210.0679931640625, 3325.69384765625), (226.06266784667969, 12440.248046875), (227.07026672363281, 13888.7041015625), (227.10633850097656, 35561.375), (237.93719482421875, 4071.5732421875), (241.08638000488281, 95845.125), (242.08963012695312, 4542.93994140625), (243.07710266113281, 53839.54296875), (254.05780029296875, 4504.96630859375), (255.06393432617188, 3831.42578125), (259.09701538085938, 390342.40625), (260.10073852539062, 23103.046875), (269.08123779296875, 66985.515625), (270.08709716796875, 4938.255859375), (273.1131591796875, 3554.96728515625), (278.87237548828125, 5515.939453125), (284.119140625, 5579.55859375), (286.0484619140625, 14499.546875), (286.08389282226562, 12717.958984375), (300.09725952148438, 15797.185546875), (301.07937622070312, 65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_TVWVHFSJQNXIRZ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 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description","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-8(2)15-17(21-4)12-13(18)11-7-9(20-3)5-6-10(11)14(19)16(12)22-15/h5-7,15,17H,1H2,2-4H3/t15-,17-/m1/s1","BMVQVFZWBZFZQG-NVXWUHKLSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},300.099773612,"Untitled","InChI=1S/C17H16O5/c1-8(2)15-17(21-4)12-13(18)11-7-9(20-3)5-6-10(11)14(19)16(12)22-15/h5-7,15,17H,1H2,2-4H3","BMVQVFZWBZFZQG-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8(2)15-17(21-4)12-13(18)11-7-9(20-3)5-6-10(11)14(19)16(12)22-15/h5-7,15,17H,1H2,2-4H3/t15-,17-/m1/s1","BMVQVFZWBZFZQG-NVXWUHKLSA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, (Z)-///61748-06-9///61748-21-8",null,175952,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583","No description","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-8(2)15-17(21-4)12-13(18)11-7-9(20-3)5-6-10(11)14(19)16(12)22-15/h5-7,15,17H,1H2,2-4H3/t15-,17-/m1/s1","BMVQVFZWBZFZQG-NVXWUHKLSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},300.099773612,"Untitled","InChI=1S/C17H16O5/c1-8(2)15-17(21-4)12-13(18)11-7-9(20-3)5-6-10(11)14(19)16(12)22-15/h5-7,15,17H,1H2,2-4H3","BMVQVFZWBZFZQG-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8(2)15-17(21-4)12-13(18)11-7-9(20-3)5-6-10(11)14(19)16(12)22-15/h5-7,15,17H,1H2,2-4H3/t15-,17-/m1/s1","BMVQVFZWBZFZQG-NVXWUHKLSA-N",0,0,0,27932,"http://pubchem.ncbi.nlm.nih.gov/compound/27932","chebi","Hydrazinecarboxaldehyde, ethylidenemethyl-, (E)-///N-(ethylideneamino)-N-methylformamide///N'-ethylidene-N-methylformic hydrazide///AC1L1E9D///CTK2D3210///CTK2D3224///OR300620///Hydrazinecarboxaldehyde, ethylidenemethyl-, 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65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SZZKTMJLZNFNGL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.03042675243,"d":"1.03E+00"},"SZZKTMJLZNFNGL-UHFFFAOYSA-N",117859,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362",null,"C17H16O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C17H16O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3","SZZKTMJLZNFNGL-UHFFFAOYSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285","LMPK12080069","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12080069",null,300.099773612,"Odoriflavene","InChI=1S/C17H16O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3","SZZKTMJLZNFNGL-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3","SZZKTMJLZNFNGL-UHFFFAOYSA-N",0,1,0,11779541,"http://pubchem.ncbi.nlm.nih.gov/compound/11779541","lipidmaps","Odoriflavene///7,2'-Dihydroxy-3',4'-dimethoxyisoflav-3-ene///Odorifravene///LMPK12080069///HE190959///2H-1-BENZOPYRAN-7-OL,3-(2-HYDROXY-3,4-DIMETHOXYPHENYL)-",null,117859,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362",null,"C17H16O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C17H16O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3","SZZKTMJLZNFNGL-UHFFFAOYSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285","LMPK12080069","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12080069",null,300.099773612,"Odoriflavene","InChI=1S/C17H16O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3","SZZKTMJLZNFNGL-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3","SZZKTMJLZNFNGL-UHFFFAOYSA-N",0,1,0,11779541,"http://pubchem.ncbi.nlm.nih.gov/compound/11779541","lipidmaps","Odoriflavene///7,2'-Dihydroxy-3',4'-dimethoxyisoflav-3-ene///Odorifravene///LMPK12080069///HE190959///2H-1-BENZOPYRAN-7-OL,3-(2-HYDROXY-3,4-DIMETHOXYPHENYL)-",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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Isolated from Pisonia aculeata, it exhibits antitubercular activity.","C17H16O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1","WOGYXYDORXIAGE-ZDUSSCGKSA-N",{"$nulls":6},300.099773612,"CHEBI:67371","InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3","WOGYXYDORXIAGE-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1","WOGYXYDORXIAGE-ZDUSSCGKSA-N",0,1,0,157103,"http://pubchem.ncbi.nlm.nih.gov/compound/157103","chebi","CHEBI:67371///77744-53-7///Matteucin///AC1L4HEB///CHEMBL1802147///(2S)-2'-hydroxydemethoxymatteucinol///2',4,5-trihydroxy-6,8-dimethylflavanone///(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-benzopyran-4-one///(2S)-5,7-Dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one///(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-, (2S)-",null,135760,"CHEBI:67371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67371","A trihydroxyflavanone that is demethoxymatteucinol with an additional hydroxy group at position 2. Isolated from Pisonia aculeata, it exhibits antitubercular activity.","C17H16O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1","WOGYXYDORXIAGE-ZDUSSCGKSA-N",{"$nulls":6},300.099773612,"CHEBI:67371","InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3","WOGYXYDORXIAGE-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1","WOGYXYDORXIAGE-ZDUSSCGKSA-N",0,1,0,157103,"http://pubchem.ncbi.nlm.nih.gov/compound/157103","chebi","CHEBI:67371///77744-53-7///Matteucin///AC1L4HEB///CHEMBL1802147///(2S)-2'-hydroxydemethoxymatteucinol///2',4,5-trihydroxy-6,8-dimethylflavanone///(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-benzopyran-4-one///(2S)-5,7-Dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one///(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-, (2S)-",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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Isolated from Pisonia aculeata, it exhibits antitubercular activity.","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1","WOGYXYDORXIAGE-ZDUSSCGKSA-N",{"$nulls":6},300.099773612,"CHEBI:67371","InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3","WOGYXYDORXIAGE-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1","WOGYXYDORXIAGE-ZDUSSCGKSA-N",0,1,0,157103,"http://pubchem.ncbi.nlm.nih.gov/compound/157103","chebi","CHEBI:67371///77744-53-7///Matteucin///AC1L4HEB///CHEMBL1802147///(2S)-2'-hydroxydemethoxymatteucinol///2',4,5-trihydroxy-6,8-dimethylflavanone///(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-benzopyran-4-one///(2S)-5,7-Dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one///(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-, (2S)-",null,135760,"CHEBI:67371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67371","A trihydroxyflavanone that is demethoxymatteucinol with an additional hydroxy group at position 2. Isolated from Pisonia aculeata, it exhibits antitubercular activity.","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1","WOGYXYDORXIAGE-ZDUSSCGKSA-N",{"$nulls":6},300.099773612,"CHEBI:67371","InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3","WOGYXYDORXIAGE-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1","WOGYXYDORXIAGE-ZDUSSCGKSA-N",0,1,0,157103,"http://pubchem.ncbi.nlm.nih.gov/compound/157103","chebi","CHEBI:67371///77744-53-7///Matteucin///AC1L4HEB///CHEMBL1802147///(2S)-2'-hydroxydemethoxymatteucinol///2',4,5-trihydroxy-6,8-dimethylflavanone///(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-benzopyran-4-one///(2S)-5,7-Dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one///(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-, (2S)-",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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Isolated from Pisonia aculeata, it exhibits antitubercular activity.","C17H16O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1","WOGYXYDORXIAGE-ZDUSSCGKSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},300.099773612,"CHEBI:67371","InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3","WOGYXYDORXIAGE-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1","WOGYXYDORXIAGE-ZDUSSCGKSA-N",0,1,0,157103,"http://pubchem.ncbi.nlm.nih.gov/compound/157103","chebi","CHEBI:67371///77744-53-7///Matteucin///AC1L4HEB///CHEMBL1802147///(2S)-2'-hydroxydemethoxymatteucinol///2',4,5-trihydroxy-6,8-dimethylflavanone///(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-benzopyran-4-one///(2S)-5,7-Dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one///(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-, (2S)-",null,135760,"CHEBI:67371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67371","A trihydroxyflavanone that is demethoxymatteucinol with an additional hydroxy group at position 2. Isolated from Pisonia aculeata, it exhibits antitubercular activity.","C17H16O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1","WOGYXYDORXIAGE-ZDUSSCGKSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},300.099773612,"CHEBI:67371","InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3","WOGYXYDORXIAGE-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1","WOGYXYDORXIAGE-ZDUSSCGKSA-N",0,1,0,157103,"http://pubchem.ncbi.nlm.nih.gov/compound/157103","chebi","CHEBI:67371///77744-53-7///Matteucin///AC1L4HEB///CHEMBL1802147///(2S)-2'-hydroxydemethoxymatteucinol///2',4,5-trihydroxy-6,8-dimethylflavanone///(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-benzopyran-4-one///(2S)-5,7-Dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one///(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-, (2S)-",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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Isolated from Pisonia aculeata, it exhibits antitubercular activity.","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1","WOGYXYDORXIAGE-ZDUSSCGKSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",300.099773612,"CHEBI:67371","InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3","WOGYXYDORXIAGE-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1","WOGYXYDORXIAGE-ZDUSSCGKSA-N",0,1,0,157103,"http://pubchem.ncbi.nlm.nih.gov/compound/157103","chebi","CHEBI:67371///77744-53-7///Matteucin///AC1L4HEB///CHEMBL1802147///(2S)-2'-hydroxydemethoxymatteucinol///2',4,5-trihydroxy-6,8-dimethylflavanone///(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-benzopyran-4-one///(2S)-5,7-Dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one///(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-, (2S)-",null,135760,"CHEBI:67371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67371","A trihydroxyflavanone that is demethoxymatteucinol with an additional hydroxy group at position 2. Isolated from Pisonia aculeata, it exhibits antitubercular activity.","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1","WOGYXYDORXIAGE-ZDUSSCGKSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",300.099773612,"CHEBI:67371","InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3","WOGYXYDORXIAGE-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1","WOGYXYDORXIAGE-ZDUSSCGKSA-N",0,1,0,157103,"http://pubchem.ncbi.nlm.nih.gov/compound/157103","chebi","CHEBI:67371///77744-53-7///Matteucin///AC1L4HEB///CHEMBL1802147///(2S)-2'-hydroxydemethoxymatteucinol///2',4,5-trihydroxy-6,8-dimethylflavanone///(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-benzopyran-4-one///(2S)-5,7-Dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one///(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-, (2S)-",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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0.00054857990946]",1.18293296096,"REBBZOCNEVVAPX-UHFFFAOYSA-N",105841,{"$nulls":3},"C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","REBBZOCNEVVAPX-UHFFFAOYSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305","LMPK12140595","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12140595","CPD-17680",300.099773612,"5,7-Dimethoxy-4'-hydroxyflavanone","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","REBBZOCNEVVAPX-UHFFFAOYSA-N",0,1,0,5271551,"http://pubchem.ncbi.nlm.nih.gov/compound/5271551","lipidmaps","5,7-Dimethoxy-4'-hydroxyflavanone///26207-67-0///Naringenin 5,7-dimethyl ether///ST085669///2-(4-hydroxyphenyl)-5,7-dimethoxychroman-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-5,7-dimethoxy-///AC1NRRG9///SCHEMBL5085603///CHEMBL2299039///CTK4F7397///REBBZOCNEVVAPX-UHFFFAOYSA-N///LMPK12140595///AKOS024285574///MCULE-8068976578///5,7-DIMETHOXY-4-HYDROXYFLAVANONE///AK394892///HE007880///DB-046892///KB-196365///FT-0638583///2-(4-hydroxyphenyl)-5,7-dimethoxy-chroman-4-one///2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one",null,105841,{"$nulls":3},"C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","REBBZOCNEVVAPX-UHFFFAOYSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305","LMPK12140595","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12140595","CPD-17680",300.099773612,"5,7-Dimethoxy-4'-hydroxyflavanone","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","REBBZOCNEVVAPX-UHFFFAOYSA-N",0,1,0,5271551,"http://pubchem.ncbi.nlm.nih.gov/compound/5271551","lipidmaps","5,7-Dimethoxy-4'-hydroxyflavanone///26207-67-0///Naringenin 5,7-dimethyl ether///ST085669///2-(4-hydroxyphenyl)-5,7-dimethoxychroman-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-5,7-dimethoxy-///AC1NRRG9///SCHEMBL5085603///CHEMBL2299039///CTK4F7397///REBBZOCNEVVAPX-UHFFFAOYSA-N///LMPK12140595///AKOS024285574///MCULE-8068976578///5,7-DIMETHOXY-4-HYDROXYFLAVANONE///AK394892///HE007880///DB-046892///KB-196365///FT-0638583///2-(4-hydroxyphenyl)-5,7-dimethoxy-chroman-4-one///2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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ether///ST085669///2-(4-hydroxyphenyl)-5,7-dimethoxychroman-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-5,7-dimethoxy-///AC1NRRG9///SCHEMBL5085603///CHEMBL2299039///CTK4F7397///REBBZOCNEVVAPX-UHFFFAOYSA-N///LMPK12140595///AKOS024285574///MCULE-8068976578///5,7-DIMETHOXY-4-HYDROXYFLAVANONE///AK394892///HE007880///DB-046892///KB-196365///FT-0638583///2-(4-hydroxyphenyl)-5,7-dimethoxy-chroman-4-one///2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one",null,105841,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583",null,"C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","REBBZOCNEVVAPX-UHFFFAOYSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305","LMPK12140595","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12140595",null,300.099773612,"5,7-Dimethoxy-4'-hydroxyflavanone","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","REBBZOCNEVVAPX-UHFFFAOYSA-N",0,1,0,5271551,"http://pubchem.ncbi.nlm.nih.gov/compound/5271551","lipidmaps","5,7-Dimethoxy-4'-hydroxyflavanone///26207-67-0///Naringenin 5,7-dimethyl ether///ST085669///2-(4-hydroxyphenyl)-5,7-dimethoxychroman-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-5,7-dimethoxy-///AC1NRRG9///SCHEMBL5085603///CHEMBL2299039///CTK4F7397///REBBZOCNEVVAPX-UHFFFAOYSA-N///LMPK12140595///AKOS024285574///MCULE-8068976578///5,7-DIMETHOXY-4-HYDROXYFLAVANONE///AK394892///HE007880///DB-046892///KB-196365///FT-0638583///2-(4-hydroxyphenyl)-5,7-dimethoxy-chroman-4-one///2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_REBBZOCNEVVAPX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 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2,3-dihydro-2-(4-hydroxyphenyl)-5,7-dimethoxy-///AC1NRRG9///SCHEMBL5085603///CHEMBL2299039///CTK4F7397///REBBZOCNEVVAPX-UHFFFAOYSA-N///LMPK12140595///AKOS024285574///MCULE-8068976578///5,7-DIMETHOXY-4-HYDROXYFLAVANONE///AK394892///HE007880///DB-046892///KB-196365///FT-0638583///2-(4-hydroxyphenyl)-5,7-dimethoxy-chroman-4-one///2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one",null,105841,{"$nulls":3},"C17H16O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","REBBZOCNEVVAPX-UHFFFAOYSA-N",{"$nulls":3},"LMPK12140595","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12140595",null,300.099773612,"5,7-Dimethoxy-4'-hydroxyflavanone","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","REBBZOCNEVVAPX-UHFFFAOYSA-N",0,1,0,5271551,"http://pubchem.ncbi.nlm.nih.gov/compound/5271551","lipidmaps","5,7-Dimethoxy-4'-hydroxyflavanone///26207-67-0///Naringenin 5,7-dimethyl ether///ST085669///2-(4-hydroxyphenyl)-5,7-dimethoxychroman-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-5,7-dimethoxy-///AC1NRRG9///SCHEMBL5085603///CHEMBL2299039///CTK4F7397///REBBZOCNEVVAPX-UHFFFAOYSA-N///LMPK12140595///AKOS024285574///MCULE-8068976578///5,7-DIMETHOXY-4-HYDROXYFLAVANONE///AK394892///HE007880///DB-046892///KB-196365///FT-0638583///2-(4-hydroxyphenyl)-5,7-dimethoxy-chroman-4-one///2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_REBBZOCNEVVAPX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 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2,3-dihydro-2-(4-hydroxyphenyl)-5,7-dimethoxy-///AC1NRRG9///SCHEMBL5085603///CHEMBL2299039///CTK4F7397///REBBZOCNEVVAPX-UHFFFAOYSA-N///LMPK12140595///AKOS024285574///MCULE-8068976578///5,7-DIMETHOXY-4-HYDROXYFLAVANONE///AK394892///HE007880///DB-046892///KB-196365///FT-0638583///2-(4-hydroxyphenyl)-5,7-dimethoxy-chroman-4-one///2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one",null,105841,"CHEBI:50984","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50984",null,"C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","REBBZOCNEVVAPX-UHFFFAOYSA-N",{"$nulls":3},"LMPK12140595","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12140595",null,300.099773612,"5,7-Dimethoxy-4'-hydroxyflavanone","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","REBBZOCNEVVAPX-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3","REBBZOCNEVVAPX-UHFFFAOYSA-N",0,1,0,5271551,"http://pubchem.ncbi.nlm.nih.gov/compound/5271551","lipidmaps","5,7-Dimethoxy-4'-hydroxyflavanone///26207-67-0///Naringenin 5,7-dimethyl ether///ST085669///2-(4-hydroxyphenyl)-5,7-dimethoxychroman-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-5,7-dimethoxy-///AC1NRRG9///SCHEMBL5085603///CHEMBL2299039///CTK4F7397///REBBZOCNEVVAPX-UHFFFAOYSA-N///LMPK12140595///AKOS024285574///MCULE-8068976578///5,7-DIMETHOXY-4-HYDROXYFLAVANONE///AK394892///HE007880///DB-046892///KB-196365///FT-0638583///2-(4-hydroxyphenyl)-5,7-dimethoxy-chroman-4-one///2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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2',4'-dihydroxy-3,4-dimethoxy-///2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)-///Acrylophenone, 2',4'-dihydroxy-3-(3,4-dimethoxyphenyl)-///1-(2,4-Dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)-2-propen-1-one///AC1NZ8XT///SCHEMBL633469///SPECTRUM1505148///ZMMIEHPFMMRMMN-XVNBXDOJSA-N///ZINC4252557///BDBM50360512///LMPK12120116///ZINC04252557///AKOS024286670///NCGC00096048-01///OR270613///ST095849///LS-123868///ST50308955///2',4'-Dihydroxy-3,4-dimethoxy-trans-chalcone///(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one///(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one",null,155162,"CHEBI:82362","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82362",null,"C17H16O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+","ZMMIEHPFMMRMMN-XVNBXDOJSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285","LMPK12120116","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12120116",null,300.099773612,"2',4'-dihydroxy-3,4-dimethoxychalcone","InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3","ZMMIEHPFMMRMMN-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+","ZMMIEHPFMMRMMN-XVNBXDOJSA-N",0,1,0,5953849,"http://pubchem.ncbi.nlm.nih.gov/compound/5953849","lipidmaps","2',4'-dihydroxy-3,4-dimethoxychalcone///CHEMBL573524///Chalcone, 2',4'-dihydroxy-3,4-dimethoxy-///2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)-///Acrylophenone, 2',4'-dihydroxy-3-(3,4-dimethoxyphenyl)-///1-(2,4-Dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)-2-propen-1-one///AC1NZ8XT///SCHEMBL633469///SPECTRUM1505148///ZMMIEHPFMMRMMN-XVNBXDOJSA-N///ZINC4252557///BDBM50360512///LMPK12120116///ZINC04252557///AKOS024286670///NCGC00096048-01///OR270613///ST095849///LS-123868///ST50308955///2',4'-Dihydroxy-3,4-dimethoxy-trans-chalcone///(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one///(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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2',4'-dihydroxy-3-(3,4-dimethoxyphenyl)-///1-(2,4-Dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)-2-propen-1-one///AC1NZ8XT///SCHEMBL633469///SPECTRUM1505148///ZMMIEHPFMMRMMN-XVNBXDOJSA-N///ZINC4252557///BDBM50360512///LMPK12120116///ZINC04252557///AKOS024286670///NCGC00096048-01///OR270613///ST095849///LS-123868///ST50308955///2',4'-Dihydroxy-3,4-dimethoxy-trans-chalcone///(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one///(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one",null,155162,{"$nulls":3},"C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+","ZMMIEHPFMMRMMN-XVNBXDOJSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305","LMPK12120116","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12120116","CPD-17680",300.099773612,"2',4'-dihydroxy-3,4-dimethoxychalcone","InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3","ZMMIEHPFMMRMMN-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+","ZMMIEHPFMMRMMN-XVNBXDOJSA-N",0,1,0,5953849,"http://pubchem.ncbi.nlm.nih.gov/compound/5953849","lipidmaps","2',4'-dihydroxy-3,4-dimethoxychalcone///CHEMBL573524///Chalcone, 2',4'-dihydroxy-3,4-dimethoxy-///2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)-///Acrylophenone, 2',4'-dihydroxy-3-(3,4-dimethoxyphenyl)-///1-(2,4-Dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)-2-propen-1-one///AC1NZ8XT///SCHEMBL633469///SPECTRUM1505148///ZMMIEHPFMMRMMN-XVNBXDOJSA-N///ZINC4252557///BDBM50360512///LMPK12120116///ZINC04252557///AKOS024286670///NCGC00096048-01///OR270613///ST095849///LS-123868///ST50308955///2',4'-Dihydroxy-3,4-dimethoxy-trans-chalcone///(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one///(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)-///Acrylophenone, 2',4'-dihydroxy-3-(3,4-dimethoxyphenyl)-///1-(2,4-Dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)-2-propen-1-one///AC1NZ8XT///SCHEMBL633469///SPECTRUM1505148///ZMMIEHPFMMRMMN-XVNBXDOJSA-N///ZINC4252557///BDBM50360512///LMPK12120116///ZINC04252557///AKOS024286670///NCGC00096048-01///OR270613///ST095849///LS-123868///ST50308955///2',4'-Dihydroxy-3,4-dimethoxy-trans-chalcone///(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one///(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one",null,155162,"CHEBI:5583","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5583",null,"C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+","ZMMIEHPFMMRMMN-XVNBXDOJSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305","LMPK12120116","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12120116",null,300.099773612,"2',4'-dihydroxy-3,4-dimethoxychalcone","InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3","ZMMIEHPFMMRMMN-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+","ZMMIEHPFMMRMMN-XVNBXDOJSA-N",0,1,0,5953849,"http://pubchem.ncbi.nlm.nih.gov/compound/5953849","lipidmaps","2',4'-dihydroxy-3,4-dimethoxychalcone///CHEMBL573524///Chalcone, 2',4'-dihydroxy-3,4-dimethoxy-///2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)-///Acrylophenone, 2',4'-dihydroxy-3-(3,4-dimethoxyphenyl)-///1-(2,4-Dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)-2-propen-1-one///AC1NZ8XT///SCHEMBL633469///SPECTRUM1505148///ZMMIEHPFMMRMMN-XVNBXDOJSA-N///ZINC4252557///BDBM50360512///LMPK12120116///ZINC04252557///AKOS024286670///NCGC00096048-01///OR270613///ST095849///LS-123868///ST50308955///2',4'-Dihydroxy-3,4-dimethoxy-trans-chalcone///(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one///(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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2',4'-dihydroxy-3-(3,4-dimethoxyphenyl)-///1-(2,4-Dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)-2-propen-1-one///AC1NZ8XT///SCHEMBL633469///SPECTRUM1505148///ZMMIEHPFMMRMMN-XVNBXDOJSA-N///ZINC4252557///BDBM50360512///LMPK12120116///ZINC04252557///AKOS024286670///NCGC00096048-01///OR270613///ST095849///LS-123868///ST50308955///2',4'-Dihydroxy-3,4-dimethoxy-trans-chalcone///(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one///(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one",null,155162,{"$nulls":3},"C17H16O5","HMDB33952","http://www.hmdb.ca/metabolites/HMDB33952",null,"InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+","ZMMIEHPFMMRMMN-XVNBXDOJSA-N",{"$nulls":3},"LMPK12120116","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12120116",null,300.099773612,"2',4'-dihydroxy-3,4-dimethoxychalcone","InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3","ZMMIEHPFMMRMMN-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+","ZMMIEHPFMMRMMN-XVNBXDOJSA-N",0,1,0,5953849,"http://pubchem.ncbi.nlm.nih.gov/compound/5953849","lipidmaps","2',4'-dihydroxy-3,4-dimethoxychalcone///CHEMBL573524///Chalcone, 2',4'-dihydroxy-3,4-dimethoxy-///2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)-///Acrylophenone, 2',4'-dihydroxy-3-(3,4-dimethoxyphenyl)-///1-(2,4-Dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)-2-propen-1-one///AC1NZ8XT///SCHEMBL633469///SPECTRUM1505148///ZMMIEHPFMMRMMN-XVNBXDOJSA-N///ZINC4252557///BDBM50360512///LMPK12120116///ZINC04252557///AKOS024286670///NCGC00096048-01///OR270613///ST095849///LS-123868///ST50308955///2',4'-Dihydroxy-3,4-dimethoxy-trans-chalcone///(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one///(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
[301,4.2623307,5178146.5,23.33,"('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')","[(57.436355590820312, 2798.91845703125), (64.860694885253906, 4526.2802734375), (65.039520263671875, 14195.7021484375), (83.086334228515625, 4275.111328125), (85.029365539550781, 3502.085693359375), (95.631637573242188, 3189.123046875), (99.978263854980469, 2880.76318359375), (104.17152404785156, 2944.240234375), (107.04971313476562, 94919.1640625), (109.02935028076172, 3972.777099609375), (111.04472351074219, 5305.60302734375), (111.08106231689453, 3555.492919921875), (116.36678314208984, 2848.93994140625), (121.02886962890625, 1320196.5), (122.03200531005859, 44341.22265625), (127.03937530517578, 5510.083984375), (129.09132385253906, 5855.1982421875), (133.0645751953125, 4355.39404296875), (133.950439453125, 2763.06005859375), (145.10079956054688, 3948.989990234375), (147.04411315917969, 9699.6123046875), (149.06013488769531, 4103.6806640625), (153.05494689941406, 79909.421875), (159.08030700683594, 3931.966064453125), (161.06053161621094, 3983.37744140625), (164.04747009277344, 5410.455078125), (181.05009460449219, 163418.265625), (181.06460571289062, 11066.265625), (181.08549499511719, 13168.1474609375), (181.1011962890625, 3046.678955078125), (182.05296325683594, 4124.09716796875), (192.04196166992188, 17165.28125), (207.06565856933594, 118595.4765625), (208.06877136230469, 5362.91259765625), (210.0679931640625, 3325.69384765625), (226.06266784667969, 12440.248046875), (227.07026672363281, 13888.7041015625), (227.10633850097656, 35561.375), (237.93719482421875, 4071.5732421875), (241.08638000488281, 95845.125), (242.08963012695312, 4542.93994140625), (243.07710266113281, 53839.54296875), (254.05780029296875, 4504.96630859375), (255.06393432617188, 3831.42578125), (259.09701538085938, 390342.40625), (260.10073852539062, 23103.046875), (269.08123779296875, 66985.515625), (270.08709716796875, 4938.255859375), (273.1131591796875, 3554.96728515625), (278.87237548828125, 5515.939453125), (284.119140625, 5579.55859375), (286.0484619140625, 14499.546875), (286.08389282226562, 12717.958984375), (300.09725952148438, 15797.185546875), (301.07937622070312, 65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZQLLSZOQHBGUJG-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.914954148969,"ZQLLSZOQHBGUJG-UHFFFAOYSA-N",156035,"CHEBI:67381","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67381","A member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a 3-hydroxy-4-methoxyphenyl group at position 3 and a methyl group at position 2. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity.","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N",{"$nulls":6},300.099773612,"Pterolinus A","InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N",0,1,0,53262810,"http://pubchem.ncbi.nlm.nih.gov/compound/53262810","chebi","Pterolinus A///CHEBI:67381///CHEMBL1801598///3-(3-Hydroxy-4-methoxyphenyl)-6-methoxy-2-methyl-1-benzofuran-5-ol",null,156035,"CHEBI:67381","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67381","A member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a 3-hydroxy-4-methoxyphenyl group at position 3 and a methyl group at position 2. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity.","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N",{"$nulls":6},300.099773612,"Pterolinus A","InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N",0,1,0,53262810,"http://pubchem.ncbi.nlm.nih.gov/compound/53262810","chebi","Pterolinus A///CHEBI:67381///CHEMBL1801598///3-(3-Hydroxy-4-methoxyphenyl)-6-methoxy-2-methyl-1-benzofuran-5-ol",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
[301,4.2623307,5178146.5,23.33,"('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')","[(57.436355590820312, 2798.91845703125), (64.860694885253906, 4526.2802734375), (65.039520263671875, 14195.7021484375), (83.086334228515625, 4275.111328125), (85.029365539550781, 3502.085693359375), (95.631637573242188, 3189.123046875), (99.978263854980469, 2880.76318359375), (104.17152404785156, 2944.240234375), (107.04971313476562, 94919.1640625), (109.02935028076172, 3972.777099609375), (111.04472351074219, 5305.60302734375), (111.08106231689453, 3555.492919921875), (116.36678314208984, 2848.93994140625), (121.02886962890625, 1320196.5), (122.03200531005859, 44341.22265625), (127.03937530517578, 5510.083984375), (129.09132385253906, 5855.1982421875), (133.0645751953125, 4355.39404296875), (133.950439453125, 2763.06005859375), (145.10079956054688, 3948.989990234375), (147.04411315917969, 9699.6123046875), (149.06013488769531, 4103.6806640625), (153.05494689941406, 79909.421875), (159.08030700683594, 3931.966064453125), (161.06053161621094, 3983.37744140625), (164.04747009277344, 5410.455078125), (181.05009460449219, 163418.265625), (181.06460571289062, 11066.265625), (181.08549499511719, 13168.1474609375), (181.1011962890625, 3046.678955078125), (182.05296325683594, 4124.09716796875), (192.04196166992188, 17165.28125), (207.06565856933594, 118595.4765625), (208.06877136230469, 5362.91259765625), (210.0679931640625, 3325.69384765625), (226.06266784667969, 12440.248046875), (227.07026672363281, 13888.7041015625), (227.10633850097656, 35561.375), (237.93719482421875, 4071.5732421875), (241.08638000488281, 95845.125), (242.08963012695312, 4542.93994140625), (243.07710266113281, 53839.54296875), (254.05780029296875, 4504.96630859375), (255.06393432617188, 3831.42578125), (259.09701538085938, 390342.40625), (260.10073852539062, 23103.046875), (269.08123779296875, 66985.515625), (270.08709716796875, 4938.255859375), (273.1131591796875, 3554.96728515625), (278.87237548828125, 5515.939453125), (284.119140625, 5579.55859375), (286.0484619140625, 14499.546875), (286.08389282226562, 12717.958984375), (300.09725952148438, 15797.185546875), (301.07937622070312, 65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZQLLSZOQHBGUJG-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.914954148969,"ZQLLSZOQHBGUJG-UHFFFAOYSA-N",156035,"CHEBI:67381","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67381","A member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a 3-hydroxy-4-methoxyphenyl group at position 3 and a methyl group at position 2. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity.","C17H16O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},300.099773612,"Pterolinus A","InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N",0,1,0,53262810,"http://pubchem.ncbi.nlm.nih.gov/compound/53262810","chebi","Pterolinus A///CHEBI:67381///CHEMBL1801598///3-(3-Hydroxy-4-methoxyphenyl)-6-methoxy-2-methyl-1-benzofuran-5-ol",null,156035,"CHEBI:67381","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67381","A member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a 3-hydroxy-4-methoxyphenyl group at position 3 and a methyl group at position 2. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity.","C17H16O5","HMDB31642","http://www.hmdb.ca/metabolites/HMDB31642",null,"InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N",null,"C19285","http://www.genome.jp/dbget-bin/www_bget?C19285",{"$nulls":3},300.099773612,"Pterolinus A","InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N",0,1,0,53262810,"http://pubchem.ncbi.nlm.nih.gov/compound/53262810","chebi","Pterolinus A///CHEBI:67381///CHEMBL1801598///3-(3-Hydroxy-4-methoxyphenyl)-6-methoxy-2-methyl-1-benzofuran-5-ol",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity.","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",300.099773612,"Pterolinus A","InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N",0,1,0,53262810,"http://pubchem.ncbi.nlm.nih.gov/compound/53262810","chebi","Pterolinus A///CHEBI:67381///CHEMBL1801598///3-(3-Hydroxy-4-methoxyphenyl)-6-methoxy-2-methyl-1-benzofuran-5-ol",null,156035,"CHEBI:67381","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67381","A member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a 3-hydroxy-4-methoxyphenyl group at position 3 and a methyl group at position 2. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity.","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",null,null,"CPD-17680",300.099773612,"Pterolinus A","InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N",0,1,0,53262810,"http://pubchem.ncbi.nlm.nih.gov/compound/53262810","chebi","Pterolinus A///CHEBI:67381///CHEMBL1801598///3-(3-Hydroxy-4-methoxyphenyl)-6-methoxy-2-methyl-1-benzofuran-5-ol",null,8259,"AN2","WaterND",-125607.6328,42396.3847648,-2.96269678409,0.0251947331548,"300.7012@2.85",0.0997424285596,2.85]
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Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity.","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},300.099773612,"Pterolinus A","InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N",0,1,0,53262810,"http://pubchem.ncbi.nlm.nih.gov/compound/53262810","chebi","Pterolinus A///CHEBI:67381///CHEMBL1801598///3-(3-Hydroxy-4-methoxyphenyl)-6-methoxy-2-methyl-1-benzofuran-5-ol",null,156035,"CHEBI:67381","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67381","A member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a 3-hydroxy-4-methoxyphenyl group at position 3 and a methyl group at position 2. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity.","C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N",null,"C08305","http://www.genome.jp/dbget-bin/www_bget?C08305",{"$nulls":3},300.099773612,"Pterolinus A","InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3","ZQLLSZOQHBGUJG-UHFFFAOYSA-N",0,1,0,53262810,"http://pubchem.ncbi.nlm.nih.gov/compound/53262810","chebi","Pterolinus A///CHEBI:67381///CHEMBL1801598///3-(3-Hydroxy-4-methoxyphenyl)-6-methoxy-2-methyl-1-benzofuran-5-ol",null,10596,"AN2","WaterND",-86948.25391,31032.0283221,-2.80188755332,0.0310865379649,"301.0823@4.26",0.114093715075,4.26]
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(207.06565856933594, 118595.4765625), (208.06877136230469, 5362.91259765625), (210.0679931640625, 3325.69384765625), (226.06266784667969, 12440.248046875), (227.07026672363281, 13888.7041015625), (227.10633850097656, 35561.375), (237.93719482421875, 4071.5732421875), (241.08638000488281, 95845.125), (242.08963012695312, 4542.93994140625), (243.07710266113281, 53839.54296875), (254.05780029296875, 4504.96630859375), (255.06393432617188, 3831.42578125), (259.09701538085938, 390342.40625), (260.10073852539062, 23103.046875), (269.08123779296875, 66985.515625), (270.08709716796875, 4938.255859375), (273.1131591796875, 3554.96728515625), (278.87237548828125, 5515.939453125), (284.119140625, 5579.55859375), (286.0484619140625, 14499.546875), (286.08389282226562, 12717.958984375), (300.09725952148438, 15797.185546875), (301.07937622070312, 65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DYHOLQACRGJEHX-ZDUSSCGKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 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65768.7265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DGASCIUHCLOTGU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 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2,3-dihydro-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-///3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one///3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one",null,21641,"CHEBI:50984","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50984",null,"C17H16O5",{"$nulls":3},"InChI=1S/C17H16O5/c1-20-10-3-5-12(15(18)7-10)14-9-22-16-8-11(21-2)4-6-13(16)17(14)19/h3-8,14,18H,9H2,1-2H3","DGASCIUHCLOTGU-UHFFFAOYSA-N",{"$nulls":3},"LMPK12050465","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050465",null,300.099773612,"Isosativanone","InChI=1S/C17H16O5/c1-20-10-3-5-12(15(18)7-10)14-9-22-16-8-11(21-2)4-6-13(16)17(14)19/h3-8,14,18H,9H2,1-2H3","DGASCIUHCLOTGU-UHFFFAOYSA-N","InChI=1S/C17H16O5/c1-20-10-3-5-12(15(18)7-10)14-9-22-16-8-11(21-2)4-6-13(16)17(14)19/h3-8,14,18H,9H2,1-2H3","DGASCIUHCLOTGU-UHFFFAOYSA-N",0,1,0,158258,"http://pubchem.ncbi.nlm.nih.gov/compound/158258","lipidmaps","Isosativanone///2'-Hydroxy-7,4'-dimethoxyisoflavanone///82829-55-8///AC1L4JM2///LMPK12050465///7,4'-Dimethoxy-2'-hydroxyisoflavanone///4H-1-Benzopyran-4-one, 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A///AC1O5R5W///LMPK12120153///2',4'-Dihydroxy-3',4-dimethoxychalcone///OR210533///(E)-1-(2,4-Dihydroxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one///(E)-1-(2,4-dihydroxy-3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one///2-Propen-1-one, 1-(2,4-dihydroxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-, (E)-///124704-82-1",null,4185,"AN2","WaterND",-565507.5117,180915.211169,-3.12581517079,0.0204331042704,"301.1076@3.80",0.0871406219571,3.8]
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2-ethyl-3-methoxy-///3-ethyl-2-methoxypyrazine///2-methoxy-3-ethyl pyrazine///2-Ethyl-3-methoxy-pyrazine///ZINC00409299///UNII-ZBM5LD0WE9///ZBM5LD0WE9///ACMC-20ai24///AC1L1P0Z///KSC494Q2N///Pyrazine, 3-ethyl-2-methoxy///W514403_ALDRICH///293806_ALDRICH///CHEMBL328465///SCHEMBL1607631///Jsp005082///CTK3J4826///DPCILIMHENXHQX-UHFFFAOYSA-N///ZINC409299///2-methoxy-3(5/6)-ethyl pyrazine///EINECS 247-184-0///ANW-74330///AKOS006222986///VP40050///AJ-22731///AK-61723///AN-17819///CJ-04216///HE000669///KB-23733///R551///ZB013929///DB-046757///TR-011684///E0369///FT-0615648///ST24027982///ST51054018///Y-8777///A817971///I14-1087///W-107227///UNII-5EL6DY801U component DPCILIMHENXHQX-UHFFFAOYSA-N///2-methoxy-3-ethylpyrazine, 2-methoxy-3-methylpyrazine and 2-methoxy-5-methylpyrazine///InChI=1/C7H10N2O/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H",null,175703,null,null,"No description","C15H18O5","HMDB40054","http://www.hmdb.ca/metabolites/HMDB40054",null,"InChI=1S/C15H18O5/c1-7-9(16)11(18)8-12(10(7)17)20-15(19)5-13(2,3)14(8,4)6-15/h16,19H,5-6H2,1-4H3/t14-,15+/m1/s1","WBESMUQCMWMEON-CABCVRRESA-N",{"$nulls":6},278.115423676,"Untitled","InChI=1S/C15H18O5/c1-7-9(16)11(18)8-12(10(7)17)20-15(19)5-13(2,3)14(8,4)6-15/h16,19H,5-6H2,1-4H3","WBESMUQCMWMEON-UHFFFAOYSA-N","InChI=1S/C15H18O5/c1-7-9(16)11(18)8-12(10(7)17)20-15(19)5-13(2,3)14(8,4)6-15/h16,19H,5-6H2,1-4H3/t14-,15+/m1/s1","WBESMUQCMWMEON-CABCVRRESA-N",0,0,0,33135,"http://pubchem.ncbi.nlm.nih.gov/compound/33135","hmdb","2-ETHYL-3-METHOXYPYRAZINE///25680-58-4///2-Methoxy-3-ethylpyrazine///Pyrazine, 2-ethyl-3-methoxy-///3-ethyl-2-methoxypyrazine///2-methoxy-3-ethyl pyrazine///2-Ethyl-3-methoxy-pyrazine///ZINC00409299///UNII-ZBM5LD0WE9///ZBM5LD0WE9///ACMC-20ai24///AC1L1P0Z///KSC494Q2N///Pyrazine, 3-ethyl-2-methoxy///W514403_ALDRICH///293806_ALDRICH///CHEMBL328465///SCHEMBL1607631///Jsp005082///CTK3J4826///DPCILIMHENXHQX-UHFFFAOYSA-N///ZINC409299///2-methoxy-3(5/6)-ethyl pyrazine///EINECS 247-184-0///ANW-74330///AKOS006222986///VP40050///AJ-22731///AK-61723///AN-17819///CJ-04216///HE000669///KB-23733///R551///ZB013929///DB-046757///TR-011684///E0369///FT-0615648///ST24027982///ST51054018///Y-8777///A817971///I14-1087///W-107227///UNII-5EL6DY801U component DPCILIMHENXHQX-UHFFFAOYSA-N///2-methoxy-3-ethylpyrazine, 2-methoxy-3-methylpyrazine and 2-methoxy-5-methylpyrazine///InChI=1/C7H10N2O/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H",null,4043,"AN2","WaterND",-472257.7617,148410.98822,-3.18209431366,0.01902543363,"301.1074@4.13",0.0831212420912,4.13]
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description","C16H26O5","HMDB01497","http://www.hmdb.ca/metabolites/HMDB01497",null,"InChI=1S/C16H26O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,11-13,17-18H,6-9H2,1-4H3","KEGIIAOBTYLFPZ-UHFFFAOYSA-N",{"$nulls":6},298.178023932,"Untitled","InChI=1S/C16H26O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,11-13,17-18H,6-9H2,1-4H3","KEGIIAOBTYLFPZ-UHFFFAOYSA-N","InChI=1S/C16H26O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,11-13,17-18H,6-9H2,1-4H3","KEGIIAOBTYLFPZ-UHFFFAOYSA-N",0,0,0,409,"http://pubchem.ncbi.nlm.nih.gov/compound/409","chebi///hmdb","nicotine-1'-N-oxide///Nicotine 1-N-oxide///Nicotine-1'-oxide///nicotine N'-oxide///1-methyl-2-(3-pyridyl)pyrrolidine 1-oxide///3-(1-Methyl-1-oxido-2-pyrrolidinyl)pyridine///RWFBQHICRCUQJJ-UHFFFAOYSA-N///3-(1-methyl-1-oxidopyrrolidin-1-ium-2-yl)pyridine///3-(1-methyl-1-oxidopyrrolidin-2-yl)pyridine///1-methyl-2-(3-pyridyl)-2,3,4,5-tetrahydropyrrol-1-olate///(1's,2's)-Nicotine-N'-oxide///(1'S,2'S)-Nicotine 1'-Oxide///1'-oxide Nicotine///3-(1-Methyl-1-oxido-2-pyrrolidinyl)pyridine #///nicotine N(1')-oxide///(-)-Nicotine 1'-oxide///(-)-Nicotine 1'-N-oxide///AC1Q223X///SCHEMBL1538468///CHEBI:30734///HMDB01497///22588-95-0///AC1L1961///AR-1E5921///HE006754///HE115564///HE115565///HE332527///N-oxide-(1-Methyl-2-pyrrolidinyl)pyridine///N-oxide 3-(1-Methyl-2-pyrrolidinyl)pyridine///1-methyl-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate///3-[(2S)-1-methyl-1-oxidopyrrolidin-2-yl]pyridine///(2S)-N-oxide 3-(1-methyl-2-pyrrolidinyl)-Pyridine///PYRIDINE,3-[(1S,2R)-1-METHYL-1-OXIDO-2-PYRROLIDINYL]-",null,171771,"CHEBI:30734","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30734","No description","C16H26O5","HMDB01497","http://www.hmdb.ca/metabolites/HMDB01497",null,"InChI=1S/C16H26O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,11-13,17-18H,6-9H2,1-4H3","KEGIIAOBTYLFPZ-UHFFFAOYSA-N",{"$nulls":6},298.178023932,"Untitled","InChI=1S/C16H26O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,11-13,17-18H,6-9H2,1-4H3","KEGIIAOBTYLFPZ-UHFFFAOYSA-N","InChI=1S/C16H26O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,11-13,17-18H,6-9H2,1-4H3","KEGIIAOBTYLFPZ-UHFFFAOYSA-N",0,0,0,409,"http://pubchem.ncbi.nlm.nih.gov/compound/409","chebi///hmdb","nicotine-1'-N-oxide///Nicotine 1-N-oxide///Nicotine-1'-oxide///nicotine N'-oxide///1-methyl-2-(3-pyridyl)pyrrolidine 1-oxide///3-(1-Methyl-1-oxido-2-pyrrolidinyl)pyridine///RWFBQHICRCUQJJ-UHFFFAOYSA-N///3-(1-methyl-1-oxidopyrrolidin-1-ium-2-yl)pyridine///3-(1-methyl-1-oxidopyrrolidin-2-yl)pyridine///1-methyl-2-(3-pyridyl)-2,3,4,5-tetrahydropyrrol-1-olate///(1's,2's)-Nicotine-N'-oxide///(1'S,2'S)-Nicotine 1'-Oxide///1'-oxide Nicotine///3-(1-Methyl-1-oxido-2-pyrrolidinyl)pyridine #///nicotine N(1')-oxide///(-)-Nicotine 1'-oxide///(-)-Nicotine 1'-N-oxide///AC1Q223X///SCHEMBL1538468///CHEBI:30734///HMDB01497///22588-95-0///AC1L1961///AR-1E5921///HE006754///HE115564///HE115565///HE332527///N-oxide-(1-Methyl-2-pyrrolidinyl)pyridine///N-oxide 3-(1-Methyl-2-pyrrolidinyl)pyridine///1-methyl-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate///3-[(2S)-1-methyl-1-oxidopyrrolidin-2-yl]pyridine///(2S)-N-oxide 3-(1-methyl-2-pyrrolidinyl)-Pyridine///PYRIDINE,3-[(1S,2R)-1-METHYL-1-OXIDO-2-PYRROLIDINYL]-",null,777,"AN2","WaterND",-2647314.82675,643411.88468,-4.114494758,0.00625473645653,"316.2126@2.70",0.0402294272215,2.7]
[328,7.739385,1646339.5,23.33,"('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')","[(51.198310852050781, 1739.7127685546875), (55.955734252929688, 1908.795166015625), (57.070808410644531, 15004.998046875), (62.060993194580078, 361914.65625), (67.055038452148438, 4049.182861328125), (69.070541381835938, 2999.594970703125), (71.086479187011719, 20493.55078125), (78.251022338867188, 1966.320068359375), (78.658287048339844, 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(236.89645385742188, 3806.143798828125), (240.87445068359375, 18667.54296875), (245.88035583496094, 39622.546875), (246.88055419921875, 3522.486572265625), (253.90760803222656, 5017.9267578125), (258.88534545898438, 4310.51171875), (258.91165161132812, 5223.7119140625), (263.890625, 172285.359375), (264.89230346679688, 26664.98046875), (281.9014892578125, 21435.05078125), (286.906005859375, 26098.689453125), (287.90850830078125, 2872.33203125), (310.31033325195312, 14938.0146484375), (311.29415893554688, 44045.0859375), (312.29739379882812, 2622.863037109375), (314.24929809570312, 2869.68408203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WGJJROVFWIXTPA-OALUTQOASA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0785684563552,"d":"7.86E-02"},"WGJJROVFWIXTPA-OALUTQOASA-N",133762,"CHEBI:8504","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8504","A carbocyclic fatty acid composed of heptanoic acid having a (1S,2S)-2-octylcyclopentyl substituent at position 7.","C20H38O2",{"$nulls":3},"InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1","WGJJROVFWIXTPA-OALUTQOASA-N",null,"C02064","http://www.genome.jp/dbget-bin/www_bget?C02064","LMFA03010000","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03010000",null,310.287180456,"Prostanoic acid","InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)","WGJJROVFWIXTPA-UHFFFAOYSA-N","InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1","WGJJROVFWIXTPA-OALUTQOASA-N",0,1,0,439642,"http://pubchem.ncbi.nlm.nih.gov/compound/439642","chebi///lipidmaps","Prostanoic acid///prostan-1-oic acid///7-[(1S,2S)-2-octylcyclopentyl]heptanoic acid///25151-81-9///AC1L97QW///SCHEMBL126631///CHEBI:8504///CTK0J4333///WGJJROVFWIXTPA-OALUTQOASA-N///ZINC8217525///C02064",null,133762,"CHEBI:8504","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8504","A carbocyclic fatty acid composed of heptanoic acid having a (1S,2S)-2-octylcyclopentyl substituent at position 7.","C20H38O2",{"$nulls":3},"InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1","WGJJROVFWIXTPA-OALUTQOASA-N",null,"C02064","http://www.genome.jp/dbget-bin/www_bget?C02064","LMFA03010000","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03010000",null,310.287180456,"Prostanoic acid","InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)","WGJJROVFWIXTPA-UHFFFAOYSA-N","InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1","WGJJROVFWIXTPA-OALUTQOASA-N",0,1,0,439642,"http://pubchem.ncbi.nlm.nih.gov/compound/439642","chebi///lipidmaps","Prostanoic acid///prostan-1-oic acid///7-[(1S,2S)-2-octylcyclopentyl]heptanoic acid///25151-81-9///AC1L97QW///SCHEMBL126631///CHEBI:8504///CTK0J4333///WGJJROVFWIXTPA-OALUTQOASA-N///ZINC8217525///C02064",null,9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,4.57]
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(67.055107116699219, 106149.546875), (69.070732116699219, 50247.359375), (70.406448364257812, 3616.76806640625), (71.086387634277344, 247502.09375), (80.389122009277344, 3609.387939453125), (81.07061767578125, 90243.5078125), (83.086235046386719, 38357.30859375), (85.101875305175781, 107794.6171875), (92.131668090820312, 4907.29248046875), (95.086151123046875, 122545.0390625), (96.089385986328125, 3945.92919921875), (97.101921081542969, 29829.220703125), (98.046417236328125, 3447.538330078125), (98.984771728515625, 14826.4560546875), (109.10165405273438, 43932.74609375), (114.94265747070312, 4646.234375), (117.96004486083984, 7095.3232421875), (123.11708831787109, 8812.6572265625), (194.25244140625, 16027.34375), (212.87960815429688, 16539.595703125), (230.89141845703125, 3857.410400390625), (263.89083862304688, 17056.859375), (267.26873779296875, 4185.4580078125), (310.31063842773438, 63047.76171875), (311.29409790039062, 169847.3125), (312.2987060546875, 19512.25)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LVGKNOAMLMIIKO-QXMHVHEDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.210317496251,"LVGKNOAMLMIIKO-QXMHVHEDSA-N",71214,"CHEBI:84940","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84940","A long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of  oleic acid  with the hydroxy group of ethanol.","C20H38O2","HMDB36432","http://www.hmdb.ca/metabolites/HMDB36432",null,"InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-","LVGKNOAMLMIIKO-QXMHVHEDSA-N",null,"D04090","http://www.genome.jp/dbget-bin/www_bget?D04090",null,null,"CPD-14388",310.287180456,"Ethyl oleate","InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3","LVGKNOAMLMIIKO-UHFFFAOYSA-N","InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-","LVGKNOAMLMIIKO-QXMHVHEDSA-N",0,1,0,5363269,"http://pubchem.ncbi.nlm.nih.gov/compound/5363269","chebi///wikidata///metacyc","Ethyl oleate///Oleic acid ethyl ester///Ethyl cis-9-octadecenoate///Ethylis oleas///Oleic acid, ethyl ester///111-62-6///9-Octadecenoic acid (Z)-, ethyl ester///ethyl (Z)-octadec-9-enoate///UNII-Z2Z439864Y///CHEBI:84940///LVGKNOAMLMIIKO-QXMHVHEDSA-N///Ethyl oleate (NF)///Ethyl oleate [NF]///SBB060320///Z2Z439864Y///Ethyl oleate (natural)///FEMA No. 2450///Elhyl oleate///EINECS 203-889-5///Oleic acid, ethyl ester (6CI,8CI)///Crodamol EO///Oleic acid ethyl///NSC 229428///Nikkol EOO///9-Octadecenoic acid (9Z)-, ethyl ester///9-Octadecenoic acid, (Z)-, ethyl ester///AI3-00657///Esterol 123///ETHYLOLEATE///Nofable EO 99///Ethyl Z-9-octadecenoate///AC1NSHD7///ethyl (9Z)-octadecenoate///SCHEMBL2797///DSSTox_CID_27633///DSSTox_RID_82464///Ethyl (Z)-9-Octadecenoate///DSSTox_GSID_47633///ethyl (9Z)octadec-9-enoate///75100_ALDRICH///ethyl (9Z)-octadec-9-enoate///268011_ALDRICH///317675_ALDRICH///Jsp000872///CHEMBL2106289///Ethyl (9Z)-9-octadecenoate #///75100_FLUKA///75101_FLUKA///HMS3650O15///ZINC8214560",null,71214,"CHEBI:84940","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84940","A long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of  oleic acid  with the hydroxy group of ethanol.","C20H38O2","HMDB36432","http://www.hmdb.ca/metabolites/HMDB36432",null,"InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-","LVGKNOAMLMIIKO-QXMHVHEDSA-N",null,"D04090","http://www.genome.jp/dbget-bin/www_bget?D04090",null,null,"CPD-14388",310.287180456,"Ethyl oleate","InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3","LVGKNOAMLMIIKO-UHFFFAOYSA-N","InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-","LVGKNOAMLMIIKO-QXMHVHEDSA-N",0,1,0,5363269,"http://pubchem.ncbi.nlm.nih.gov/compound/5363269","chebi///wikidata///metacyc","Ethyl oleate///Oleic acid ethyl ester///Ethyl cis-9-octadecenoate///Ethylis oleas///Oleic acid, ethyl ester///111-62-6///9-Octadecenoic acid (Z)-, ethyl ester///ethyl (Z)-octadec-9-enoate///UNII-Z2Z439864Y///CHEBI:84940///LVGKNOAMLMIIKO-QXMHVHEDSA-N///Ethyl oleate (NF)///Ethyl oleate [NF]///SBB060320///Z2Z439864Y///Ethyl oleate (natural)///FEMA No. 2450///Elhyl oleate///EINECS 203-889-5///Oleic acid, ethyl ester (6CI,8CI)///Crodamol EO///Oleic acid ethyl///NSC 229428///Nikkol EOO///9-Octadecenoic acid (9Z)-, ethyl ester///9-Octadecenoic acid, (Z)-, ethyl ester///AI3-00657///Esterol 123///ETHYLOLEATE///Nofable EO 99///Ethyl Z-9-octadecenoate///AC1NSHD7///ethyl (9Z)-octadecenoate///SCHEMBL2797///DSSTox_CID_27633///DSSTox_RID_82464///Ethyl (Z)-9-Octadecenoate///DSSTox_GSID_47633///ethyl (9Z)octadec-9-enoate///75100_ALDRICH///ethyl (9Z)-octadec-9-enoate///268011_ALDRICH///317675_ALDRICH///Jsp000872///CHEMBL2106289///Ethyl (9Z)-9-octadecenoate #///75100_FLUKA///75101_FLUKA///HMS3650O15///ZINC8214560",null,9048,"AN2","WaterND",-811875.438475,226071.187382,-3.59123799842,0.0114867774218,"328.1547@4.57",0.0598586451335,4.57]
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(BRD-9424)///ST50853312///4-{[(5-chloro-2-methoxyphenyl)carbamothioyl]amino}-1-ethyl-1H-pyrazole-3-carboxamide///4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide///ZINC02855034///CBKinase1_006299///CBKinase1_018699///FPH 2///AC1M38L9///SCHEMBL17474308///AOB4579///SYN5047///HMS1594G01///ZINC2855034///2418AH///STK454899///AKOS003328203///MCULE-8782075422///NE55189///BRD-K94248251-001-01-1///S7452,957485-64-2///1-(5-Chloro-2-methoxyphenyl)-3-(1-ethyl-3-carbamoyl-1H-pyrazole-4-yl)thiourea///4-({[(5-chloro-2-methoxyphenyl)amino]thioxomethyl}amino)-1-ethylpyrazole-3-car boxamide///4-(3-(5-Chloro-2-methoxyphenyl)thioureido)-1-ethyl-1H-pyrazole-3-carboxamide",null,92327,"CHEBI:94151","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94151",null,"C14H16ClN5O2S",{"$nulls":3},"InChI=1S/C14H16ClN5O2S/c1-3-20-7-10(12(19-20)13(16)21)18-14(23)17-9-6-8(15)4-5-11(9)22-2/h4-7H,3H2,1-2H3,(H2,16,21)(H2,17,18,23)","PCHRYHSDDPPZBV-UHFFFAOYSA-N",null,"C15178","http://www.genome.jp/dbget-bin/www_bget?C15178",{"$nulls":3},353.071323432,"FPH2","InChI=1S/C14H16ClN5O2S/c1-3-20-7-10(12(19-20)13(16)21)18-14(23)17-9-6-8(15)4-5-11(9)22-2/h4-7H,3H2,1-2H3,(H2,16,21)(H2,17,18,23)","PCHRYHSDDPPZBV-UHFFFAOYSA-N","InChI=1S/C14H16ClN5O2S/c1-3-20-7-10(12(19-20)13(16)21)18-14(23)17-9-6-8(15)4-5-11(9)22-2/h4-7H,3H2,1-2H3,(H2,16,21)(H2,17,18,23)","PCHRYHSDDPPZBV-UHFFFAOYSA-N",0,1,0,2208391,"http://pubchem.ncbi.nlm.nih.gov/compound/2208391","chebi","FPH2///957485-64-2///C14H16ClN5O2S///FPH2 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A dual-kinase inhibitor with anti-cancer properties.","C19H16N4O3",{"$nulls":3},"InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2","TUVCWJQQGGETHL-UHFFFAOYSA-N",{"$nulls":6},348.122240372,"PI-103","InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2","TUVCWJQQGGETHL-UHFFFAOYSA-N","InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2","TUVCWJQQGGETHL-UHFFFAOYSA-N",0,1,0,9884685,"http://pubchem.ncbi.nlm.nih.gov/compound/9884685","chebi","PI-103///371935-74-9///3-(4-morpholinopyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl)phenol///PI103///PI 103///UNII-YQX02F616F///CHEBI:90524///PIK-103///IN1151///3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin-2-yl)phenol///3-(4-(4-Morpholinyl)pyrido[3&prime;,2&prime;:4,5]furo[3,2-d]pyrimidin-2-yl)phenol///3-(4-Morpholin-4-Ylpyrido[3',2':4,5]furo[3,2-D]pyrimidin-2-Yl)phenol///Phenol, 3-(4-(4-morpholinyl)pyrido(3',2':4,5)furo(3,2-d)pyrimidin-2-yl)-///Phenol, 3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]-///3-[6-(MORPHOLIN-4-YL)-8-OXA-3,5,10-TRIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),3,5,10,12-HEXAEN-4-YL]PHENOL///X6K///S1038_Selleck///Kinome_3597///2x6k///cc-5///mTOR Inhibitor, PI103///MLS006010988///SCHEMBL258242///CHEMBL573339///GTPL5701///YQX02F616F///BDBM25045///cid_9884685///CTK8F1083///PIK 103///QCR-256///SYN1065///4l23///pyridofuropyrimidine derivative, 2///BCPP000107///HMS3229C15///HMS3244E11///HMS3244E12///HMS3244F11///HMS3650M10///ZINC3963016///RS0078///ZINC03963016///AKOS024462563///CCG-101301///compound 2 [PMID: 17601739]///CS-0127///PI-103-Supplied by Selleck Chemicals///NCGC00187906-01///NCGC00187906-02",null,118083,"CHEBI:90524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90524","An organic heterotricyclic compound that is pyrido[3',2':4,5]furo[3,2-d]pyrimidine substituted at positions 2 and 4 by 3-hydroxyphenyl and morpholin-4-yl groups respectively. A dual-kinase inhibitor with anti-cancer properties.","C19H16N4O3",{"$nulls":3},"InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2","TUVCWJQQGGETHL-UHFFFAOYSA-N",{"$nulls":6},348.122240372,"PI-103","InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2","TUVCWJQQGGETHL-UHFFFAOYSA-N","InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2","TUVCWJQQGGETHL-UHFFFAOYSA-N",0,1,0,9884685,"http://pubchem.ncbi.nlm.nih.gov/compound/9884685","chebi","PI-103///371935-74-9///3-(4-morpholinopyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl)phenol///PI103///PI 103///UNII-YQX02F616F///CHEBI:90524///PIK-103///IN1151///3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin-2-yl)phenol///3-(4-(4-Morpholinyl)pyrido[3&prime;,2&prime;:4,5]furo[3,2-d]pyrimidin-2-yl)phenol///3-(4-Morpholin-4-Ylpyrido[3',2':4,5]furo[3,2-D]pyrimidin-2-Yl)phenol///Phenol, 3-(4-(4-morpholinyl)pyrido(3',2':4,5)furo(3,2-d)pyrimidin-2-yl)-///Phenol, 3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]-///3-[6-(MORPHOLIN-4-YL)-8-OXA-3,5,10-TRIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),3,5,10,12-HEXAEN-4-YL]PHENOL///X6K///S1038_Selleck///Kinome_3597///2x6k///cc-5///mTOR Inhibitor, PI103///MLS006010988///SCHEMBL258242///CHEMBL573339///GTPL5701///YQX02F616F///BDBM25045///cid_9884685///CTK8F1083///PIK 103///QCR-256///SYN1065///4l23///pyridofuropyrimidine derivative, 2///BCPP000107///HMS3229C15///HMS3244E11///HMS3244E12///HMS3244F11///HMS3650M10///ZINC3963016///RS0078///ZINC03963016///AKOS024462563///CCG-101301///compound 2 [PMID: 17601739]///CS-0127///PI-103-Supplied by Selleck Chemicals///NCGC00187906-01///NCGC00187906-02",null,723,"AN2","WaterND",-4937870.1245,2004120.27982,-2.46385916765,0.0488629655938,"371.1131@5.56",0.155375703502,5.56]
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description","C20H18O7","HMDB38900","http://www.hmdb.ca/metabolites/HMDB38900",null,"InChI=1S/C20H18O7/c1-10(8-21)2-4-13-16(24)7-17(25)18-19(26)14(9-27-20(13)18)12-5-3-11(22)6-15(12)23/h2-3,5-7,9,21-25H,4,8H2,1H3/b10-2+","UFCGXNZEVGKUQA-WTDSWWLTSA-N",{"$nulls":3},"LMPK12050299","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050299",null,370.105252916,"2,3-Dehydrokievitol","InChI=1S/C20H18O7/c1-10(8-21)2-4-13-16(24)7-17(25)18-19(26)14(9-27-20(13)18)12-5-3-11(22)6-15(12)23/h2-3,5-7,9,21-25H,4,8H2,1H3","UFCGXNZEVGKUQA-UHFFFAOYSA-N","InChI=1S/C20H18O7/c1-10(8-21)2-4-13-16(24)7-17(25)18-19(26)14(9-27-20(13)18)12-5-3-11(22)6-15(12)23/h2-3,5-7,9,21-25H,4,8H2,1H3/b10-2+","UFCGXNZEVGKUQA-WTDSWWLTSA-N",0,1,0,44257318,"http://pubchem.ncbi.nlm.nih.gov/compound/44257318","lipidmaps///hmdb","2,3-Dehydrokievitol///LMPK12050299",null,120584,null,null,"No 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Venlafaxine///SUQHIQRIIBKNOR-UHFFFAOYSA-N///1-(2-amino-1-(4-methoxyphenyl)ethyl)cyclohexanol///SS-3413///1-[2-Amino-1-(p-methoxyphenyl)ethyl]cyclohexanol///1-[2-amino-1-(4-methoxyphenyl)ethyl]-1-cyclohexanol///1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol///1-[2-AMINO-1-(4-METHOXYPHENYL)ETHYL]CYCLOHEXANOL HCl///1-(2-Amino-1-(p-methoxyphenyl)ethyl)cyclohexanol///1-(2-Amino-1-(4-methoxy phenyl)ethyl)cyclohexanol///1-[2-Amino-1-(4-methoxy phenyl)ethyl]cyclohexanol///SCHEMBL637250///D,L-N,N-Didesmethylvenlafaxine///CTK7E2043///BDBM50010888///AKOS015994493///N,N-Didesmethylvenlafaxine, (+/-)-///MCULE-7209143972///VZ23201///AK315188///KB-08198///OR006560///OR377720///SC-25024///Venlafaxine hydrochloride impurity C [EP]///1-[2-amino-1(p-methoxyphenyl)ethyl]cyclohexanol///1-2-Amino-1-(4-methoxyphenyl)ethylcyclohexanol///1-[1-(4-Methoxyphenyl)-2-aminoethyl]cyclohexanol///A844587///1-[2-amino-1-(4-methoxyphenyl)ethyl]-cyclohexanol///Cyclohexanol, 1-(2-amino-1-(4-methoxyphenyl)ethyl)-///1-[2-azanyl-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol///2-(4-Methoxyphenyl)-2-(1-hydroxycyclohexyl)-ethylamine///3B1-009065///1-[2-Amino-1-(4-methoxy-phenyl)-ethyl]-cyclohexanol (HCl)///1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexanol(see D441570)///Venlafaxine hydrochloride impurity, didesmethyl venlafaxine- [USP]",null,172766,"CHEBI:83446","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83446","No description","C20H18O7",{"$nulls":3},"InChI=1S/C20H18O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7-8,16,21-24H,6H2,1-2H3","GUVOWHHQZUZCIH-UHFFFAOYSA-N",{"$nulls":6},370.105252916,"Untitled","InChI=1S/C20H18O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7-8,16,21-24H,6H2,1-2H3","GUVOWHHQZUZCIH-UHFFFAOYSA-N","InChI=1S/C20H18O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7-8,16,21-24H,6H2,1-2H3","GUVOWHHQZUZCIH-UHFFFAOYSA-N",0,0,0,9795857,"http://pubchem.ncbi.nlm.nih.gov/compound/9795857","chebi","93413-77-5///Dinorvenlafaxine///1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexanol///N,N-Didesmethylvenlafaxine///CHEMBL98158///CHEBI:83446///D,L-N,N-Didesmethyl Venlafaxine///SUQHIQRIIBKNOR-UHFFFAOYSA-N///1-(2-amino-1-(4-methoxyphenyl)ethyl)cyclohexanol///SS-3413///1-[2-Amino-1-(p-methoxyphenyl)ethyl]cyclohexanol///1-[2-amino-1-(4-methoxyphenyl)ethyl]-1-cyclohexanol///1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol///1-[2-AMINO-1-(4-METHOXYPHENYL)ETHYL]CYCLOHEXANOL HCl///1-(2-Amino-1-(p-methoxyphenyl)ethyl)cyclohexanol///1-(2-Amino-1-(4-methoxy phenyl)ethyl)cyclohexanol///1-[2-Amino-1-(4-methoxy phenyl)ethyl]cyclohexanol///SCHEMBL637250///D,L-N,N-Didesmethylvenlafaxine///CTK7E2043///BDBM50010888///AKOS015994493///N,N-Didesmethylvenlafaxine, (+/-)-///MCULE-7209143972///VZ23201///AK315188///KB-08198///OR006560///OR377720///SC-25024///Venlafaxine hydrochloride impurity C [EP]///1-[2-amino-1(p-methoxyphenyl)ethyl]cyclohexanol///1-2-Amino-1-(4-methoxyphenyl)ethylcyclohexanol///1-[1-(4-Methoxyphenyl)-2-aminoethyl]cyclohexanol///A844587///1-[2-amino-1-(4-methoxyphenyl)ethyl]-cyclohexanol///Cyclohexanol, 1-(2-amino-1-(4-methoxyphenyl)ethyl)-///1-[2-azanyl-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol///2-(4-Methoxyphenyl)-2-(1-hydroxycyclohexyl)-ethylamine///3B1-009065///1-[2-Amino-1-(4-methoxy-phenyl)-ethyl]-cyclohexanol (HCl)///1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexanol(see D441570)///Venlafaxine hydrochloride impurity, didesmethyl venlafaxine- [USP]",null,1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,4.22]
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0.00054857990946]",0.00174387252056,"VFYGIOOMURRJLU-UHFFFAOYSA-N",127238,{"$nulls":3},"C12H20N4O8","HMDB32766","http://www.hmdb.ca/metabolites/HMDB32766",null,"InChI=1S/C12H20N4O8/c1-24-10(22)12(23,5-7(17)18)9(21)16-6(8(19)20)3-2-4-15-11(13)14/h6,23H,2-5H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H4,13,14,15)","VFYGIOOMURRJLU-UHFFFAOYSA-N",{"$nulls":6},348.1281136,"N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine","InChI=1S/C12H20N4O8/c1-24-10(22)12(23,5-7(17)18)9(21)16-6(8(19)20)3-2-4-15-11(13)14/h6,23H,2-5H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H4,13,14,15)","VFYGIOOMURRJLU-UHFFFAOYSA-N","InChI=1S/C12H20N4O8/c1-24-10(22)12(23,5-7(17)18)9(21)16-6(8(19)20)3-2-4-15-11(13)14/h6,23H,2-5H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H4,13,14,15)","VFYGIOOMURRJLU-UHFFFAOYSA-N",0,1,0,287180,"http://pubchem.ncbi.nlm.nih.gov/compound/287180","hmdb","N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine",null,127238,{"$nulls":3},"C12H20N4O8","HMDB32766","http://www.hmdb.ca/metabolites/HMDB32766",null,"InChI=1S/C12H20N4O8/c1-24-10(22)12(23,5-7(17)18)9(21)16-6(8(19)20)3-2-4-15-11(13)14/h6,23H,2-5H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H4,13,14,15)","VFYGIOOMURRJLU-UHFFFAOYSA-N",{"$nulls":6},348.1281136,"N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine","InChI=1S/C12H20N4O8/c1-24-10(22)12(23,5-7(17)18)9(21)16-6(8(19)20)3-2-4-15-11(13)14/h6,23H,2-5H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H4,13,14,15)","VFYGIOOMURRJLU-UHFFFAOYSA-N","InChI=1S/C12H20N4O8/c1-24-10(22)12(23,5-7(17)18)9(21)16-6(8(19)20)3-2-4-15-11(13)14/h6,23H,2-5H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H4,13,14,15)","VFYGIOOMURRJLU-UHFFFAOYSA-N",0,1,0,287180,"http://pubchem.ncbi.nlm.nih.gov/compound/287180","hmdb","N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine",null,1303,"AN2","WaterND",-3525399.80212,1355694.12081,-2.60043895449,0.0406383282548,"371.1132@4.22",0.136933764264,4.22]
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It has been isolated from Crotalaria lachnophora.","C7H9NO",{"$nulls":3},"InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3","ZMXYNJXDULEQCK-UHFFFAOYSA-N",{"$nulls":3},"LMPK12050258","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050258","CPD-7366",123.068413908,"2-Amino-4-methylphenol","InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3","ZMXYNJXDULEQCK-UHFFFAOYSA-N","InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3","ZMXYNJXDULEQCK-UHFFFAOYSA-N",0,1,0,7264,"http://pubchem.ncbi.nlm.nih.gov/compound/7264","metacyc","2-Amino-4-methylphenol///2-Amino-p-cresol///95-84-1///2-Hydroxy-5-methylaniline///3-Amino-4-hydroxytoluene///6-Hydroxy-m-toluidine///Phenol, 2-amino-4-methyl-///4-Methyl-2-aminophenol///5-Methyl-2-hydroxyaniline///p-Cresol, 2-amino-///2-amino-4-methyl-phenol///CCRIS 4581///ZMXYNJXDULEQCK-UHFFFAOYSA-N///EINECS 202-457-3///NSC 60737///SBB051703///BRN 0606494///2AC///m-Amino-p-cresol///2-Amino-4-cresol///ZINC00388269///AC1L1ODM///2-Hydroxy-5-methylanilin///DSSTox_CID_4488///ACMC-209s5g///2-Amino-p-cresol, 97%///DSSTox_RID_77424///DSSTox_GSID_24488///KSC490K7N///MLS002454361///SCHEMBL104502///144908_ALDRICH///CHEMBL224282///p-Cresol, 2-amino- (8CI)///CTK3J0576///NSC7630///HMS3039M15///KUC106693N///ZINC388269///NSC-7630///NSC60737///Tox21_200692///ANW-40754///BBL001485///NSC-60737///STL115535///AKOS000345514///DB04533///LS-1993///MCULE-2502307131",null,155226,"CHEBI:70032","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70032","A hydroxyisoflavone that is orobol in which the hydroxy group at position 3' has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora.","C7H9NO",{"$nulls":3},"InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3","ZMXYNJXDULEQCK-UHFFFAOYSA-N",{"$nulls":3},"LMPK12050258","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050258","CPD-7366",123.068413908,"2-Amino-4-methylphenol","InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3","ZMXYNJXDULEQCK-UHFFFAOYSA-N","InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3","ZMXYNJXDULEQCK-UHFFFAOYSA-N",0,1,0,7264,"http://pubchem.ncbi.nlm.nih.gov/compound/7264","metacyc","2-Amino-4-methylphenol///2-Amino-p-cresol///95-84-1///2-Hydroxy-5-methylaniline///3-Amino-4-hydroxytoluene///6-Hydroxy-m-toluidine///Phenol, 2-amino-4-methyl-///4-Methyl-2-aminophenol///5-Methyl-2-hydroxyaniline///p-Cresol, 2-amino-///2-amino-4-methyl-phenol///CCRIS 4581///ZMXYNJXDULEQCK-UHFFFAOYSA-N///EINECS 202-457-3///NSC 60737///SBB051703///BRN 0606494///2AC///m-Amino-p-cresol///2-Amino-4-cresol///ZINC00388269///AC1L1ODM///2-Hydroxy-5-methylanilin///DSSTox_CID_4488///ACMC-209s5g///2-Amino-p-cresol, 97%///DSSTox_RID_77424///DSSTox_GSID_24488///KSC490K7N///MLS002454361///SCHEMBL104502///144908_ALDRICH///CHEMBL224282///p-Cresol, 2-amino- (8CI)///CTK3J0576///NSC7630///HMS3039M15///KUC106693N///ZINC388269///NSC-7630///NSC60737///Tox21_200692///ANW-40754///BBL001485///NSC-60737///STL115535///AKOS000345514///DB04533///LS-1993///MCULE-2502307131",null,1908,"AN2","WaterND",-687312.41405,254467.337101,-2.70098481747,0.0355294283897,"141.1023@3.21",0.12486126141,3.21]
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2-amino-3-methyl-///FEDLEBCVFZMHBP-UHFFFAOYSA-N///SBB069796///amino-m-cresol///2-Hydroxy-6-methylanilin///2-azanyl-3-methyl-phenol///AC1MHZ90///AC1Q2FJ7///AC1Q2FJ8///2-hydroxy-6-methyl-aniline///ACMC-1CP72///DSSTox_CID_29117///DSSTox_RID_83336///DSSTox_GSID_49261///KSC494K6D///SCHEMBL103071///336572_ALDRICH///CCRIS 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2-methyl-3,4-pentadienoate","InChI=1S/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3","DDZLNKMWFGDTAX-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3","DDZLNKMWFGDTAX-UHFFFAOYSA-N",0,1,0,62166,"http://pubchem.ncbi.nlm.nih.gov/compound/62166","lipidmaps///hmdb","Ethyl 2-methyl-3,4-pentadienoate///Ethyl 2-methylpenta-3,4-dienoate///60523-21-9///BRN 1926000///FEMA No. 3678///3,4-Pentadienoic acid, 2-methyl-, ethyl ester///EINECS 262-278-1///2-Methyl-3,4-pentadienoic acid, ethyl ester///3,4-Pentadienoic acid,2-methyl-, ethyl ester///2-METHYL-3,4-PENTADIENOIC ACID ETHYL ESTER///ETHYL-2-METHYL-3,4-PENTADIENOATE///AC1L1WM1///FEMA3678///SCHEMBL1532567///FEMA 3678///DDZLNKMWFGDTAX-UHFFFAOYSA-N///AKOS006272121///KB-50952///OR011041///OR293538///DB-053638///LS-101429///FT-0640695",null,21109,{"$nulls":3},"C8H12O2","HMDB37196","http://www.hmdb.ca/metabolites/HMDB37196",null,"InChI=1S/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3","DDZLNKMWFGDTAX-UHFFFAOYSA-N",{"$nulls":3},"LMFA07010858","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07010858",null,140.083729624,"Ethyl 2-methyl-3,4-pentadienoate","InChI=1S/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3","DDZLNKMWFGDTAX-UHFFFAOYSA-N","InChI=1S/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3","DDZLNKMWFGDTAX-UHFFFAOYSA-N",0,1,0,62166,"http://pubchem.ncbi.nlm.nih.gov/compound/62166","lipidmaps///hmdb","Ethyl 2-methyl-3,4-pentadienoate///Ethyl 2-methylpenta-3,4-dienoate///60523-21-9///BRN 1926000///FEMA No. 3678///3,4-Pentadienoic acid, 2-methyl-, ethyl ester///EINECS 262-278-1///2-Methyl-3,4-pentadienoic acid, ethyl ester///3,4-Pentadienoic acid,2-methyl-, ethyl ester///2-METHYL-3,4-PENTADIENOIC ACID ETHYL ESTER///ETHYL-2-METHYL-3,4-PENTADIENOATE///AC1L1WM1///FEMA3678///SCHEMBL1532567///FEMA 3678///DDZLNKMWFGDTAX-UHFFFAOYSA-N///AKOS006272121///KB-50952///OR011041///OR293538///DB-053638///LS-101429///FT-0640695",null,1908,"AN2","WaterND",-687312.41405,254467.337101,-2.70098481747,0.0355294283897,"141.1023@3.21",0.12486126141,3.21]
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The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,127,"AN2","WaterND",-56430099.8175,16403469.3258,-3.4401320048,0.0137987125584,"166.0501@2.44",0.0674848263297,2.44]
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(95.0499267578125, 41774.71875), (100.48728942871094, 4372.0107421875), (101.94111633300781, 9671.1005859375), (102.02255249023438, 19845.95703125), (102.12002563476562, 3797.239990234375), (102.18722534179688, 3327.454833984375), (102.94873809814453, 7783.6025390625), (102.97077941894531, 259405.40625), (102.98966217041016, 5631.71337890625), (104.90875244140625, 3602.15380859375), (107.03707885742188, 4939.7080078125), (110.06039428710938, 32100.625), (112.60546875, 3755.050048828125), (115.79789733886719, 3893.339111328125), (119.95144653320312, 17170.048828125), (120.08143615722656, 7169.85693359375), (120.98130035400391, 56950.39453125), (122.06074523925781, 7083.21337890625), (123.04438781738281, 4446.0712890625), (125.45137023925781, 4499.17333984375), (125.96493530273438, 8145.56494140625), (125.98672485351562, 45366.640625), (138.05583190917969, 4028.374267578125), (138.99148559570312, 5068.06103515625), (142.96722412109375, 91260.6171875), (143.96769714355469, 5400.02734375), (143.99722290039062, 31884.396484375), (151.02694702148438, 21272.498046875), (160.96376037597656, 3787.961181640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MQMWPBBDMIYYMI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000276290172182,"MQMWPBBDMIYYMI-UHFFFAOYSA-N",76366,"CHEBI:83716///CHEBI:82904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83716///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82904","A 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehydic hydrogen is replaced by a 2-aminophenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-aminophenylglyoxylic acid, obtained by deprotonation of the carboxy group.","C8H7NO3",{"$nulls":3},"InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N",{"$nulls":5},"ALPHA-AMINOPHENYL-GLYOXYLATE",165.042593084,"2-(2-aminophenyl)-2-oxoacetic acid","InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N",0,1,0,3782988,"http://pubchem.ncbi.nlm.nih.gov/compound/3782988","chebi///metacyc","2-(2-aminophenyl)-2-oxoacetic acid///484-38-8///isatic acid///AC1MX0VO///o-aminophenylglyoxylic acid///UNII-JZ408385JT///SCHEMBL2555043///(2-aminophenyl)(oxo)acetic acid///CHEBI:83716///JZ408385JT///ZINC2026646///6619AB///ANW-62122///AKOS016004813///Benzeneacetic acid, 2-amino-alpha-oxo-///AJ-32846///AK102449///OR173801///KB-220718///TC-150867///C21155",null,76366,"CHEBI:83716///CHEBI:82904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83716///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82904","A 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehydic hydrogen is replaced by a 2-aminophenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-aminophenylglyoxylic acid, obtained by deprotonation of the carboxy group.","C8H7NO3",{"$nulls":3},"InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N",{"$nulls":5},"ALPHA-AMINOPHENYL-GLYOXYLATE",165.042593084,"2-(2-aminophenyl)-2-oxoacetic acid","InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N",0,1,0,3782988,"http://pubchem.ncbi.nlm.nih.gov/compound/3782988","chebi///metacyc","2-(2-aminophenyl)-2-oxoacetic acid///484-38-8///isatic acid///AC1MX0VO///o-aminophenylglyoxylic acid///UNII-JZ408385JT///SCHEMBL2555043///(2-aminophenyl)(oxo)acetic acid///CHEBI:83716///JZ408385JT///ZINC2026646///6619AB///ANW-62122///AKOS016004813///Benzeneacetic acid, 2-amino-alpha-oxo-///AJ-32846///AK102449///OR173801///KB-220718///TC-150867///C21155",null,127,"AN2","WaterND",-56430099.8175,16403469.3258,-3.4401320048,0.0137987125584,"166.0501@2.44",0.0674848263297,2.44]
[166,3.4538418,119934448,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.835922241210938, 51438.671875), (84.960334777832031, 1420299.5), (91.773300170898438, 65523.10546875), (95.037094116210938, 67788.1328125), (95.044136047363281, 120064.28125), (95.049644470214844, 1955311.875), (102.97068023681641, 125031.84375), (107.03691864013672, 124741.96875), (110.05341339111328, 104446.78125), (110.0604248046875, 1803410.625), (119.95114135742188, 63102.46484375), (122.06028747558594, 986162.25), (123.04422760009766, 1020964.875), (138.05503845214844, 1031647.125), (141.05473327636719, 79214.9140625), (142.96600341796875, 77024.90625), (150.01856994628906, 152378.53125), (151.02656555175781, 1067459.875), (165.041748046875, 535372.1875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QIMBQAFHVVTXTD-WEVVVXLNSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.230631228964,"QIMBQAFHVVTXTD-WEVVVXLNSA-N",173887,null,null,"No description","C8H7NO3",{"$nulls":3},"InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5+","QIMBQAFHVVTXTD-WEVVVXLNSA-N",{"$nulls":6},165.042593084,"Untitled","InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H","QIMBQAFHVVTXTD-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5+","QIMBQAFHVVTXTD-WEVVVXLNSA-N",0,0,0,{"$nulls":5},173887,null,null,"No description","C8H7NO3",{"$nulls":3},"InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5+","QIMBQAFHVVTXTD-WEVVVXLNSA-N",{"$nulls":6},165.042593084,"Untitled","InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H","QIMBQAFHVVTXTD-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5+","QIMBQAFHVVTXTD-WEVVVXLNSA-N",0,0,0,{"$nulls":5},107,"AN2","WaterND",69778433.6145,23811628.9123,2.9304351194,0.0262722060662,"166.0501@2.20",0.102502509654,2.2]
[166,2.3934594,4544760.5,23.33,"('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')","[(51.476970672607422, 5225.0771484375), (56.965763092041016, 7744.92822265625), (70.525291442871094, 3255.6806640625), (71.952651977539062, 15661.9091796875), (76.018234252929688, 2701.4873046875), (84.960342407226562, 1267530.875), (86.008140563964844, 2933.898681640625), (95.03717041015625, 4005.824462890625), (95.049667358398438, 62741.375), (96.573936462402344, 3236.19921875), (102.33641815185547, 3447.42822265625), (102.94822692871094, 4327.05078125), (102.96382904052734, 7641.49169921875), (102.970703125, 207120.96875), (107.03685760498047, 4244.94921875), (110.06035614013672, 59739.984375), (119.04949951171875, 4534.9775390625), (119.95095062255859, 6050.583984375), (120.03258514404297, 4082.51513671875), (120.08123779296875, 7873.5595703125), (120.9810791015625, 46174.42578125), (122.06029510498047, 32891.81640625), (123.04430389404297, 34662.8984375), (125.96439361572266, 7155.3447265625), (125.986328125, 38201.87109375), (137.04295349121094, 8267.33203125), (138.05502319335938, 28928.06640625), (142.96696472167969, 85333.9609375), (143.96711730957031, 5027.9609375), (143.99697875976562, 50811.7578125), (147.04432678222656, 29909.693359375), (148.04722595214844, 6963.9755859375), (151.02645874023438, 128805.4296875), (152.30697631835938, 3575.146484375), (165.04197692871094, 3905.662109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VMQBFYRBJKDACN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0164037489267,"VMQBFYRBJKDACN-UHFFFAOYSA-N",128943,"CHEBI:63559","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63559","A benzoxazine bearing hydroxy and oxo substituents at positions 2 and 3 respectively.","C8H7NO3","HMDB38318","http://www.hmdb.ca/metabolites/HMDB38318",null,"InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N",null,"C15769","http://www.genome.jp/dbget-bin/www_bget?C15769",null,null,"CPD-6364",165.042593084,"HBOA","InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N",0,1,0,322636,"http://pubchem.ncbi.nlm.nih.gov/compound/322636","chebi///metacyc///hmdb","HBOA///2-hydroxy-4H-[1,4]benzoxazin-3-one///2-hydroxy-2H-1,4-benzoxazin-3(4H)-one///23520-34-5///CHEBI:63559///2-Hydroxy-1,4-benzoxazin-3-one///ST51036190///2-HYDROXY-2H-1,4-BENZOXAZIN-3-ONE///NSC280714///BLEPHARIGENIN///AC1L86VF///SCHEMBL912962///CHEMBL457386///CTK4F1688///2-hydroxy-4H-1,4-benzoxazin-3-one///AKOS024287938///MCULE-6972725895///NSC-280714///HE282203///HE327389///HE331164///TX-016429///2H-1,4-Benzoxazin-3(4H)-one,2-hydroxy-///C15769///(R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one///2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one///2-hydroxy-2H,4H-benzo[e]1,4-oxazaperhydroin-3-one///InChI=1/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10///27779-92-6",null,128943,"CHEBI:63559","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63559","A benzoxazine bearing hydroxy and oxo substituents at positions 2 and 3 respectively.","C8H7NO3","HMDB38318","http://www.hmdb.ca/metabolites/HMDB38318",null,"InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N",null,"C15769","http://www.genome.jp/dbget-bin/www_bget?C15769",null,null,"CPD-6364",165.042593084,"HBOA","InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)","VMQBFYRBJKDACN-UHFFFAOYSA-N",0,1,0,322636,"http://pubchem.ncbi.nlm.nih.gov/compound/322636","chebi///metacyc///hmdb","HBOA///2-hydroxy-4H-[1,4]benzoxazin-3-one///2-hydroxy-2H-1,4-benzoxazin-3(4H)-one///23520-34-5///CHEBI:63559///2-Hydroxy-1,4-benzoxazin-3-one///ST51036190///2-HYDROXY-2H-1,4-BENZOXAZIN-3-ONE///NSC280714///BLEPHARIGENIN///AC1L86VF///SCHEMBL912962///CHEMBL457386///CTK4F1688///2-hydroxy-4H-1,4-benzoxazin-3-one///AKOS024287938///MCULE-6972725895///NSC-280714///HE282203///HE327389///HE331164///TX-016429///2H-1,4-Benzoxazin-3(4H)-one,2-hydroxy-///C15769///(R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one///2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one///2-hydroxy-2H,4H-benzo[e]1,4-oxazaperhydroin-3-one///InChI=1/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10///27779-92-6",null,127,"AN2","WaterND",-56430099.8175,16403469.3258,-3.4401320048,0.0137987125584,"166.0501@2.44",0.0674848263297,2.44]
[166,2.5705909,12024536,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.313560485839844, 5541.0185546875), (54.080886840820312, 7700.546875), (56.965805053710938, 15040.00390625), (71.952804565429688, 10326.005859375), (81.827125549316406, 6988.4755859375), (84.960433959960938, 1512661.75), (94.06585693359375, 34836.875), (95.036903381347656, 9880.2001953125), (95.049728393554688, 209523.359375), (96.053215026855469, 11032.85546875), (102.94912719726562, 11796.35546875), (102.97089385986328, 199504.234375), (107.03676605224609, 8020.462890625), (110.06049346923828, 178415.84375), (117.10927581787109, 7456.6845703125), (118.06564331054688, 33723.70703125), (119.04946136474609, 9284.5546875), (120.98110961914062, 38267.4609375), (121.02837371826172, 11188.265625), (122.060546875, 159216.796875), (123.04441833496094, 286820.03125), (124.04779052734375, 9458.8349609375), (125.96472930908203, 9793.41015625), (125.98631286621094, 54387.2890625), (130.06520080566406, 13011.2607421875), (136.07612609863281, 118148.8046875), (137.07948303222656, 16158.900390625), (138.05517578125, 115823.6171875), (141.05514526367188, 41542.99609375), (142.96694946289062, 119283.5546875), (143.99697875976562, 47613.58984375), (147.04437255859375, 42797.57421875), (148.047119140625, 8536.41796875), (148.07566833496094, 57448.9140625), (149.07969665527344, 15606.431640625), (151.0264892578125, 101346.03125), (156.55227661132812, 7670.62744140625), (165.04243469238281, 10518.4228515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XGSXMDQVYYCSDA-YFKPBYRVSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000516064164045,"XGSXMDQVYYCSDA-YFKPBYRVSA-N",164455,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)/t5-/m0/s1","XGSXMDQVYYCSDA-YFKPBYRVSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)","XGSXMDQVYYCSDA-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)/t5-/m0/s1","XGSXMDQVYYCSDA-YFKPBYRVSA-N",0,0,0,{"$nulls":5},164455,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)/t5-/m0/s1","XGSXMDQVYYCSDA-YFKPBYRVSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)","XGSXMDQVYYCSDA-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)/t5-/m0/s1","XGSXMDQVYYCSDA-YFKPBYRVSA-N",0,0,0,{"$nulls":5},107,"AN2","WaterND",69778433.6145,23811628.9123,2.9304351194,0.0262722060662,"166.0501@2.20",0.102502509654,2.2]
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[166,4.1507086,8371000.5,23.33,"('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')","[(54.315845489501953, 5032.17578125), (56.965766906738281, 9154.716796875), (57.350048065185547, 4602.177734375), (58.306201934814453, 5059.166015625), (71.95263671875, 6544.97021484375), (83.93048095703125, 12677.1103515625), (83.941551208496094, 5059.451171875), (84.960411071777344, 1780617.625), (86.935440063476562, 5408.13720703125), (91.482009887695312, 7902.3798828125), (95.037094116210938, 9023.6279296875), (95.049758911132812, 90127.296875), (101.02596282958984, 6384.56982421875), (101.94066619873047, 7010.91650390625), (102.02217864990234, 29445.490234375), (102.97080230712891, 268940.84375), (102.98981475830078, 7896.24658203125), (110.06056213378906, 93187.15625), (111.12699127197266, 6516.72802734375), (120.98127746582031, 54523.6875), (122.06068420410156, 52757.5703125), (123.04447174072266, 44399.328125), (125.96439361572266, 28417.072265625), (125.9866943359375, 67450.8203125), (138.05532836914062, 47308.171875), (141.05455017089844, 9361.0419921875), (142.95648193359375, 10982.8818359375), (142.96711730957031, 182337.21875), (143.96675109863281, 7135.14306640625), (143.99690246582031, 68683.1015625), (147.04359436035156, 42571.671875), (148.04763793945312, 22450.529296875), (151.02684020996094, 64288.9375), (162.00782775878906, 8222.9150390625), (165.07420349121094, 31210.71875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PCFXPXBZUKADGY-UHNVWZDZSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000924989362338,"PCFXPXBZUKADGY-UHNVWZDZSA-N",177387,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5+/m1/s1","PCFXPXBZUKADGY-UHNVWZDZSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)","PCFXPXBZUKADGY-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5+/m1/s1","PCFXPXBZUKADGY-UHNVWZDZSA-N",0,0,0,{"$nulls":5},177387,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5+/m1/s1","PCFXPXBZUKADGY-UHNVWZDZSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)","PCFXPXBZUKADGY-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5+/m1/s1","PCFXPXBZUKADGY-UHNVWZDZSA-N",0,0,0,{"$nulls":5},127,"AN2","WaterND",-56430099.8175,16403469.3258,-3.4401320048,0.0137987125584,"166.0501@2.44",0.0674848263297,2.44]
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[166,6.5178791,9278474,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.965736389160156, 16826.939453125), (68.731719970703125, 3799.46728515625), (71.952568054199219, 14542.8291015625), (74.601448059082031, 4273.841796875), (83.930717468261719, 5902.0634765625), (84.960372924804688, 1450556.5), (91.481880187988281, 7564.7548828125), (95.049858093261719, 25430.22265625), (99.002784729003906, 3851.974609375), (102.02237701416016, 17413.046875), (102.94845581054688, 4163.66259765625), (102.97074127197266, 221409.765625), (102.98975372314453, 21743.880859375), (104.90825653076172, 5536.0888671875), (110.06034851074219, 16104.4970703125), (111.99494934082031, 8948.7265625), (119.04985046386719, 5301.171875), (120.03247833251953, 7005.173828125), (120.08077239990234, 7036.728515625), (120.98105621337891, 53953.2890625), (122.06051635742188, 8657.203125), (123.04457855224609, 6675.86328125), (125.96446990966797, 17055.791015625), (125.98641204833984, 55761.49609375), (138.05523681640625, 6747.2861328125), (142.96701049804688, 129245.734375), (143.96743774414062, 15804.8681640625), (143.99696350097656, 65076.14453125), (147.0439453125, 20311.345703125), (151.02656555175781, 9406.078125), (165.98306274414062, 4957.8525390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SXFSQZDSUWACKX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.34407252305e-05,"d":"6.34E-05"},"SXFSQZDSUWACKX-UHFFFAOYSA-N",117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,107,"AN2","WaterND",69778433.6145,23811628.9123,2.9304351194,0.0262722060662,"166.0501@2.20",0.102502509654,2.2]
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(56.965660095214844, 5125.4453125), (65.039344787597656, 11603.669921875), (67.042396545410156, 13560.5048828125), (67.054893493652344, 11468.4365234375), (70.42987060546875, 2095.535400390625), (71.952682495117188, 5462.2431640625), (74.096817016601562, 2322.86328125), (79.054985046386719, 10034.5810546875), (80.049896240234375, 2845.66943359375), (81.034027099609375, 2516.251953125), (82.065536499023438, 2917.2666015625), (83.930870056152344, 2719.88818359375), (84.960418701171875, 244387.75), (88.953010559082031, 5526.01416015625), (91.055023193359375, 26413.763671875), (94.065628051757812, 10348.61328125), (95.0372314453125, 38561.47265625), (95.049758911132812, 237472.765625), (96.052970886230469, 10180.5625), (102.97077178955078, 39663.7109375), (103.05464935302734, 2965.914306640625), (106.029052734375, 4709.828125), (107.03700256347656, 34969.36328125), (107.04943084716797, 8760.7978515625), (110.06051635742188, 240136.046875), (111.04347229003906, 2462.92333984375), (111.06366729736328, 3307.8388671875), (114.69083404541016, 2597.609375), (118.06549072265625, 20687.94140625), (119.04962158203125, 27483.71875), (120.04524993896484, 4107.72900390625), (120.05304718017578, 3575.006591796875), (120.08123016357422, 29645.7890625), (120.96526336669922, 10191.3017578125), (120.98099517822266, 14007.982421875), (121.02878570556641, 3180.28466796875), (121.06488037109375, 2905.080078125), (122.06038665771484, 73906.0390625), (123.04437255859375, 93461.484375), (124.03959655761719, 4461.30126953125), (124.0478515625, 5315.09130859375), (130.06562805175781, 9663.9658203125), (134.02415466308594, 4017.13818359375), (136.07589721679688, 23552.6484375), (136.95991516113281, 3199.726806640625), (137.04289245605469, 13360.82421875), (138.04556274414062, 2777.29541015625), (138.05523681640625, 61897.87890625), (141.05470275878906, 8361.810546875), (142.96696472167969, 18407.5546875), (143.92738342285156, 2879.3251953125), (143.99617004394531, 3032.26171875), (147.04403686523438, 34150.63671875), (148.03887939453125, 3603.667236328125), (148.07563781738281, 5311.8701171875), (151.02658081054688, 141973.90625), (152.02975463867188, 4093.433837890625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_QEFRNWWLZKMPFJ-PHNJOPHVSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00807558640166,"QEFRNWWLZKMPFJ-PHNJOPHVSA-N",99193,"CHEBI:49035///CHEBI:58773","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49035///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58773","Zwitterionic form of L-methionine (R)-S-oxide.","C5H11NO3S",{"$nulls":3},"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m1/s1","QEFRNWWLZKMPFJ-PHNJOPHVSA-N",{"$nulls":6},165.045964212,"(2R)-2-amino-4-[(R)-methylsulfinyl]butanoic acid","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m1/s1","QEFRNWWLZKMPFJ-PHNJOPHVSA-N",0,1,0,11829787,"http://pubchem.ncbi.nlm.nih.gov/compound/11829787","chebi","(2R)-2-amino-4-[(R)-methylsulfinyl]butanoic acid///D-methionine (R)-S-oxide///SCHEMBL4418369///CHEBI:49035///ZINC3861731///UNII-O74B4F6OYL component QEFRNWWLZKMPFJ-PHNJOPHVSA-N",null,99193,"CHEBI:49035///CHEBI:58773","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49035///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58773","Zwitterionic form of L-methionine (R)-S-oxide.","C5H11NO3S",{"$nulls":3},"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m1/s1","QEFRNWWLZKMPFJ-PHNJOPHVSA-N",{"$nulls":6},165.045964212,"(2R)-2-amino-4-[(R)-methylsulfinyl]butanoic acid","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m1/s1","QEFRNWWLZKMPFJ-PHNJOPHVSA-N",0,1,0,11829787,"http://pubchem.ncbi.nlm.nih.gov/compound/11829787","chebi","(2R)-2-amino-4-[(R)-methylsulfinyl]butanoic acid///D-methionine (R)-S-oxide///SCHEMBL4418369///CHEBI:49035///ZINC3861731///UNII-O74B4F6OYL component QEFRNWWLZKMPFJ-PHNJOPHVSA-N",null,107,"AN2","WaterND",69778433.6145,23811628.9123,2.9304351194,0.0262722060662,"166.0501@2.20",0.102502509654,2.2]
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[166,7.7247605,1026997,43.33,"('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')","[(56.965728759765625, 1691.53466796875), (67.055145263671875, 2744.564208984375), (67.935897827148438, 2050.119384765625), (71.952651977539062, 1913.49169921875), (83.930557250976562, 23554.390625), (84.93060302734375, 3222.3251953125), (84.93829345703125, 3135.9072265625), (84.960464477539062, 84496.84375), (91.054618835449219, 2042.150146484375), (95.037208557128906, 6957.8125), (95.044219970703125, 2381.25634765625), (95.049827575683594, 43971.75390625), (100.40648651123047, 1620.7332763671875), (101.94084930419922, 13806.638671875), (102.94872283935547, 8257.3095703125), (102.95652770996094, 4033.437744140625), (102.97083282470703, 18669.14453125), (107.03675079345703, 7980.28662109375), (110.06046295166016, 39787.3828125), (116.97210693359375, 3236.8857421875), (117.93534088134766, 1957.2198486328125), (118.94363403320312, 2077.18994140625), (119.04962158203125, 8803.603515625), (119.95121002197266, 18239.529296875), (120.08113098144531, 8640.169921875), (120.95993804931641, 2405.25390625), (120.98125457763672, 7982.43359375), (122.06065368652344, 12855.2607421875), (123.04474639892578, 15502.47265625), (138.05525207519531, 8496.685546875), (142.967041015625, 75642.125), (143.96731567382812, 2802.020751953125), (143.99673461914062, 2469.016357421875), (147.04438781738281, 9927.5869140625), (151.02644348144531, 24843.55078125), (165.98280334472656, 7774.36376953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MQMWPBBDMIYYMI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00276584766829,"MQMWPBBDMIYYMI-UHFFFAOYSA-N",76366,"CHEBI:83716///CHEBI:82904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83716///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82904","A 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehydic hydrogen is replaced by a 2-aminophenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-aminophenylglyoxylic acid, obtained by deprotonation of the carboxy group.","C8H7NO3",{"$nulls":3},"InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N",{"$nulls":5},"ALPHA-AMINOPHENYL-GLYOXYLATE",165.042593084,"2-(2-aminophenyl)-2-oxoacetic acid","InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N",0,1,0,3782988,"http://pubchem.ncbi.nlm.nih.gov/compound/3782988","chebi///metacyc","2-(2-aminophenyl)-2-oxoacetic acid///484-38-8///isatic acid///AC1MX0VO///o-aminophenylglyoxylic acid///UNII-JZ408385JT///SCHEMBL2555043///(2-aminophenyl)(oxo)acetic acid///CHEBI:83716///JZ408385JT///ZINC2026646///6619AB///ANW-62122///AKOS016004813///Benzeneacetic acid, 2-amino-alpha-oxo-///AJ-32846///AK102449///OR173801///KB-220718///TC-150867///C21155",null,76366,"CHEBI:83716///CHEBI:82904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83716///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82904","A 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehydic hydrogen is replaced by a 2-aminophenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-aminophenylglyoxylic acid, obtained by deprotonation of the carboxy group.","C8H7NO3",{"$nulls":3},"InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N",{"$nulls":5},"ALPHA-AMINOPHENYL-GLYOXYLATE",165.042593084,"2-(2-aminophenyl)-2-oxoacetic acid","InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N",0,1,0,3782988,"http://pubchem.ncbi.nlm.nih.gov/compound/3782988","chebi///metacyc","2-(2-aminophenyl)-2-oxoacetic acid///484-38-8///isatic acid///AC1MX0VO///o-aminophenylglyoxylic acid///UNII-JZ408385JT///SCHEMBL2555043///(2-aminophenyl)(oxo)acetic acid///CHEBI:83716///JZ408385JT///ZINC2026646///6619AB///ANW-62122///AKOS016004813///Benzeneacetic acid, 2-amino-alpha-oxo-///AJ-32846///AK102449///OR173801///KB-220718///TC-150867///C21155",null,127,"AN2","WaterND",-56430099.8175,16403469.3258,-3.4401320048,0.0137987125584,"166.0501@2.44",0.0674848263297,2.44]
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7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one, 7-hydroxy-6-methyl-///Furo[3,4-c]pyridin-1(3H)-one,7-hydroxy-6-methyl-///96760-51-9///beta-Pyracin///.beta.-Pyracine///4-pyridoxicacidlactone///AC1L45WU///SCHEMBL2932229///HMDB03454///HHPDVQLBYQFYFA-UHFFFAOYSA-N///ZINC895443///AKOS022504963///HE144588///HE420086///KB-296959///7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-one///7-Hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one #///4-Pyridinecarboxylic acid, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, .gamma.-lactone///4PL",null,127,"AN2","WaterND",-56430099.8175,16403469.3258,-3.4401320048,0.0137987125584,"166.0501@2.44",0.0674848263297,2.44]
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(83.930534362792969, 23144.66796875), (84.960426330566406, 909566.0625), (91.054862976074219, 12811.15625), (91.660873413085938, 7930.70947265625), (94.065879821777344, 11363.189453125), (95.0372314453125, 139202.796875), (95.049728393554688, 827905.875), (96.053192138671875, 13484.21484375), (102.94817352294922, 18742.912109375), (102.97077178955078, 139132.328125), (106.02921295166016, 21563.314453125), (107.03706359863281, 182609.59375), (110.06047058105469, 857795.875), (111.04477691650391, 19968.759765625), (111.06421661376953, 15969.412109375), (112.39677429199219, 9417.384765625), (119.04938507080078, 52725.83984375), (119.95140838623047, 12308.8544921875), (120.05243682861328, 10375.591796875), (120.98131561279297, 11065.7431640625), (121.0516357421875, 11609.0390625), (122.06040954589844, 295147.8125), (123.04435729980469, 272583.09375), (134.02384948730469, 22862.515625), (138.05522155761719, 229496.046875), (141.05500793457031, 22322.3046875), (142.96690368652344, 93441.328125), (143.99699401855469, 20463.97265625), (147.04420471191406, 47914.44140625), (151.02655029296875, 470367.34375), (165.04170227050781, 11799.0380859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JPSHPWJJSVEEAX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0542586105768,"JPSHPWJJSVEEAX-UHFFFAOYSA-N",56644,{"$nulls":3},"C5H8FNO4",{"$nulls":3},"InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)","JPSHPWJJSVEEAX-UHFFFAOYSA-N",{"$nulls":5},"4--FLUOROGLUTAMATE",165.043735956,"4-Fluoro-DL-glutamic acid","InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)","JPSHPWJJSVEEAX-UHFFFAOYSA-N","InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)","JPSHPWJJSVEEAX-UHFFFAOYSA-N",0,1,0,102871,"http://pubchem.ncbi.nlm.nih.gov/compound/102871","metacyc","4-Fluoro-DL-glutamic acid///2708-77-2///4-Fluoroglutamic acid///2-amino-4-fluoropentanedioic acid///ST50411459///DL-threo-4-Fluoroglutamic acid///DL-erythro-4-Fluoroglutamic acid///2-azanyl-4-fluoranyl-pentanedioic acid///L-erythro-4-Fluoroglutamic acid///D-Glutamic acid,4-fluoro-, (4R)-///4- fluoroglutamate///32563-24-9///91383-48-1///AC1L2TQM///AC1Q4HMO///ACMC-1BWS0///ACMC-20n5m3///89377_ALDRICH///SCHEMBL502879///DL-Glutamic acid, 4-fluoro-///2-Amino-4-fluoroglutaric acid///4-FLUORO-DL-GLUTAMICACID///89377_FLUKA///CTK0E1990///4-Fluoro-DL-glutamic acid 98%///()-2-Amino-4-fluoroglutaric acid///973-37-5///EINECS 220-302-8///AR-1G2339///MFCD00055778///SBB087877///AKOS007929913///MCULE-9589470454///(+/-)-2-Amino-4-fluoroglutaric acid///DL-threo-4-Fluoroglutamic acid 99.9%///2-Amino-4-fluoropentane-1,5-dioic acid///AK309394///AM018863///DL-erythro-4-Fluoroglutamic acid 99.5%///KB-38836///OR001966///SC-62921///AB1008749///DB-047160///TR-012221///FT-0618534///FT-0625456///FT-0625520///Y-9840///A818912///A821322///A843821///I04-5200///18822-84-9",null,56644,{"$nulls":3},"C5H8FNO4",{"$nulls":3},"InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)","JPSHPWJJSVEEAX-UHFFFAOYSA-N",{"$nulls":5},"4--FLUOROGLUTAMATE",165.043735956,"4-Fluoro-DL-glutamic acid","InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)","JPSHPWJJSVEEAX-UHFFFAOYSA-N","InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)","JPSHPWJJSVEEAX-UHFFFAOYSA-N",0,1,0,102871,"http://pubchem.ncbi.nlm.nih.gov/compound/102871","metacyc","4-Fluoro-DL-glutamic acid///2708-77-2///4-Fluoroglutamic acid///2-amino-4-fluoropentanedioic acid///ST50411459///DL-threo-4-Fluoroglutamic acid///DL-erythro-4-Fluoroglutamic acid///2-azanyl-4-fluoranyl-pentanedioic acid///L-erythro-4-Fluoroglutamic acid///D-Glutamic acid,4-fluoro-, (4R)-///4- fluoroglutamate///32563-24-9///91383-48-1///AC1L2TQM///AC1Q4HMO///ACMC-1BWS0///ACMC-20n5m3///89377_ALDRICH///SCHEMBL502879///DL-Glutamic acid, 4-fluoro-///2-Amino-4-fluoroglutaric acid///4-FLUORO-DL-GLUTAMICACID///89377_FLUKA///CTK0E1990///4-Fluoro-DL-glutamic acid 98%///()-2-Amino-4-fluoroglutaric acid///973-37-5///EINECS 220-302-8///AR-1G2339///MFCD00055778///SBB087877///AKOS007929913///MCULE-9589470454///(+/-)-2-Amino-4-fluoroglutaric acid///DL-threo-4-Fluoroglutamic acid 99.9%///2-Amino-4-fluoropentane-1,5-dioic acid///AK309394///AM018863///DL-erythro-4-Fluoroglutamic acid 99.5%///KB-38836///OR001966///SC-62921///AB1008749///DB-047160///TR-012221///FT-0618534///FT-0625456///FT-0625520///Y-9840///A818912///A821322///A843821///I04-5200///18822-84-9",null,107,"AN2","WaterND",69778433.6145,23811628.9123,2.9304351194,0.0262722060662,"166.0501@2.20",0.102502509654,2.2]
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[166,5.3320871,5343629.5,43.33,"('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')","[(52.509571075439453, 4479.65478515625), (54.585712432861328, 4261.56005859375), (56.965755462646484, 22047.49609375), (59.326980590820312, 4668.20849609375), (62.262916564941406, 4573.6455078125), (62.403438568115234, 4256.02001953125), (65.039207458496094, 27058.533203125), (66.86810302734375, 4640.802734375), (67.054954528808594, 6570.96728515625), (71.952484130859375, 29291.5546875), (74.616722106933594, 4399.91943359375), (83.930328369140625, 38607.73828125), (84.938201904296875, 9838.3955078125), (84.960441589355469, 815044.75), (91.04925537109375, 11118.55078125), (91.054931640625, 253107.09375), (92.058135986328125, 34855.47265625), (95.031776428222656, 5540.01953125), (95.037117004394531, 30169.48828125), (95.049789428710938, 190247.15625), (102.94907379150391, 7913.7373046875), (102.97087860107422, 112955.1484375), (104.42684936523438, 5963.16162109375), (107.03710174560547, 31591.837890625), (110.06051635742188, 182743.09375), (112.2030029296875, 4742.04345703125), (119.04955291748047, 426714.84375), (119.9512939453125, 19566.328125), (120.03316497802734, 6983.63232421875), (120.05268859863281, 86959.8125), (120.31742095947266, 4825.6826171875), (120.98110198974609, 30169.69921875), (122.060302734375, 56788.8359375), (123.04454803466797, 69629.609375), (125.96432495117188, 6070.26318359375), (125.98647308349609, 29293.61328125), (134.02406311035156, 7691.9375), (138.055419921875, 41936.08984375), (141.05422973632812, 7680.1328125), (142.96711730957031, 88366.4453125), (143.99720764160156, 12077.669921875), (147.04423522949219, 631757.0625), (148.04756164550781, 140464.09375), (151.02655029296875, 114259.515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MQMWPBBDMIYYMI-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.31056001498E-3,"MQMWPBBDMIYYMI-UHFFFAOYSA-N",76366,"CHEBI:83716///CHEBI:82904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83716///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82904","A 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehydic hydrogen is replaced by a 2-aminophenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-aminophenylglyoxylic acid, obtained by deprotonation of the carboxy group.","C8H7NO3",{"$nulls":3},"InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N",{"$nulls":5},"ALPHA-AMINOPHENYL-GLYOXYLATE",165.042593084,"2-(2-aminophenyl)-2-oxoacetic acid","InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N",0,1,0,3782988,"http://pubchem.ncbi.nlm.nih.gov/compound/3782988","chebi///metacyc","2-(2-aminophenyl)-2-oxoacetic acid///484-38-8///isatic acid///AC1MX0VO///o-aminophenylglyoxylic acid///UNII-JZ408385JT///SCHEMBL2555043///(2-aminophenyl)(oxo)acetic acid///CHEBI:83716///JZ408385JT///ZINC2026646///6619AB///ANW-62122///AKOS016004813///Benzeneacetic acid, 2-amino-alpha-oxo-///AJ-32846///AK102449///OR173801///KB-220718///TC-150867///C21155",null,76366,"CHEBI:83716///CHEBI:82904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83716///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82904","A 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehydic hydrogen is replaced by a 2-aminophenyl group.///A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-aminophenylglyoxylic acid, obtained by deprotonation of the carboxy group.","C8H7NO3",{"$nulls":3},"InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N",{"$nulls":5},"ALPHA-AMINOPHENYL-GLYOXYLATE",165.042593084,"2-(2-aminophenyl)-2-oxoacetic acid","InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)","MQMWPBBDMIYYMI-UHFFFAOYSA-N",0,1,0,3782988,"http://pubchem.ncbi.nlm.nih.gov/compound/3782988","chebi///metacyc","2-(2-aminophenyl)-2-oxoacetic acid///484-38-8///isatic acid///AC1MX0VO///o-aminophenylglyoxylic acid///UNII-JZ408385JT///SCHEMBL2555043///(2-aminophenyl)(oxo)acetic acid///CHEBI:83716///JZ408385JT///ZINC2026646///6619AB///ANW-62122///AKOS016004813///Benzeneacetic acid, 2-amino-alpha-oxo-///AJ-32846///AK102449///OR173801///KB-220718///TC-150867///C21155",null,107,"AN2","WaterND",69778433.6145,23811628.9123,2.9304351194,0.0262722060662,"166.0501@2.20",0.102502509654,2.2]
[166,6.2775625,5945422.5,43.33,"('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')","[(53.780349731445312, 2684.46435546875), (54.314128875732422, 3026.551513671875), (56.965770721435547, 27331.876953125), (62.619483947753906, 2562.028564453125), (64.493209838867188, 2906.364501953125), (65.039596557617188, 3678.50048828125), (65.115615844726562, 2572.019287109375), (67.042427062988281, 2960.591064453125), (67.055099487304688, 5438.22216796875), (68.812889099121094, 2944.450927734375), (71.456077575683594, 2641.630126953125), (71.952728271484375, 29280.31640625), (77.471138000488281, 2782.9345703125), (83.930274963378906, 30561.171875), (84.938186645507812, 6188.11328125), (84.960380554199219, 722287.875), (86.298507690429688, 2913.344482421875), (91.054771423339844, 17359.677734375), (95.03717041015625, 20527.189453125), (95.049713134765625, 134020.421875), (101.02539825439453, 3955.253662109375), (101.94096374511719, 6956.9716796875), (102.02239990234375, 14179.3505859375), (102.94852447509766, 13570.25), (102.97072601318359, 123728.234375), (107.03718566894531, 28675.642578125), (110.06047821044922, 135198.5625), (111.06396484375, 3177.5869140625), (111.99533843994141, 3436.449462890625), (119.04949188232422, 29948.09765625), (119.95121765136719, 18044.453125), (120.04463195800781, 4290.35009765625), (120.08068084716797, 6470.29541015625), (120.98123168945312, 31151.20703125), (122.06033325195312, 41113.0), (123.04426574707031, 41693.68359375), (125.96429443359375, 11433.3564453125), (125.98629760742188, 24043.341796875), (134.02362060546875, 4002.679931640625), (138.05499267578125, 30329.51953125), (141.05381774902344, 3704.1318359375), (142.96717834472656, 74915.5703125), (143.96714782714844, 4242.16064453125), (143.99681091308594, 22993.48046875), (147.04400634765625, 47559.7421875), (148.04762268066406, 6866.56298828125), (151.0264892578125, 78643.1015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FFMCJGYZAHPFJO-NSCUHMNNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.08469056075E-3,"FFMCJGYZAHPFJO-NSCUHMNNSA-N",176532,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)","FFMCJGYZAHPFJO-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",0,0,0,{"$nulls":5},176532,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)","FFMCJGYZAHPFJO-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",0,0,0,{"$nulls":5},107,"AN2","WaterND",69778433.6145,23811628.9123,2.9304351194,0.0262722060662,"166.0501@2.20",0.102502509654,2.2]
[166,7.339315,2990152.75,43.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039337158203125, 1914.539306640625), (55.832561492919922, 1415.86669921875), (56.965732574462891, 14581.9453125), (62.493759155273438, 1618.4794921875), (67.054969787597656, 3095.054931640625), (71.9525146484375, 12405.767578125), (77.745986938476562, 1725.4102783203125), (80.482917785644531, 1691.8609619140625), (83.930549621582031, 22269.099609375), (84.937850952148438, 2695.27734375), (84.960411071777344, 319815.03125), (91.05474853515625, 12478.658203125), (94.266098022460938, 1859.11962890625), (95.037155151367188, 14327.4658203125), (95.0498046875, 57568.89453125), (96.052734375, 1725.59619140625), (101.02565002441406, 1779.0579833984375), (101.94089508056641, 7551.0517578125), (102.02215576171875, 2009.8321533203125), (102.94864654541016, 13509.57421875), (102.95562744140625, 2300.715576171875), (102.9708251953125, 62209.2109375), (107.03682708740234, 11648.9443359375), (110.05354309082031, 3247.753173828125), (110.06053161621094, 71954.375), (117.93553924560547, 1787.5703125), (118.94273376464844, 1991.2388916015625), (119.04961395263672, 10968.650390625), (119.95133209228516, 19132.572265625), (120.03263092041016, 1859.3138427734375), (120.052490234375, 2247.712646484375), (120.08108520507812, 7189.23193359375), (120.98106384277344, 22534.962890625), (122.06052398681641, 21204.21484375), (123.04467010498047, 16668.41015625), (125.96369171142578, 3281.41162109375), (125.97245788574219, 2600.1259765625), (125.98643493652344, 10739.1357421875), (138.05503845214844, 15527.232421875), (142.59393310546875, 1684.712158203125), (142.96713256835938, 71321.2578125), (143.96719360351562, 2148.542724609375), (143.99734497070312, 14539.5830078125), (147.04428100585938, 14702.6494140625), (148.04739379882812, 2903.221923828125), (151.02656555175781, 42565.875), (165.07760620117188, 2045.7464599609375), (165.98330688476562, 3713.1689453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLLPDUXGHXIXIW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00486000081794,"LLLPDUXGHXIXIW-UHFFFAOYSA-N",68636,"CHEBI:36575///CHEBI:18410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36575///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18410","An amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group.///An amidobenzoate consisting of anthranilate carrying an N-formyl group.","C8H7NO3","HMDB04089","http://www.hmdb.ca/metabolites/HMDB04089",null,"InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",null,"C05653","http://www.genome.jp/dbget-bin/www_bget?C05653",null,null,"N-FORMYLANTHRANILATE",165.042593084,"2-(Formylamino)benzoic acid","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",0,1,0,101399,"http://pubchem.ncbi.nlm.nih.gov/compound/101399","chebi///metacyc///hmdb","2-(Formylamino)benzoic acid///2-formamidobenzoic acid///3342-77-6///Formylanthranilic acid///Formylanthranilate///N-Formylanthranilate///2-(Formylamino)-benzoic acid///CHEBI:36575///Benzoic acid, 2-(formylamino)-///LLLPDUXGHXIXIW-UHFFFAOYSA-N///2-carbonylaminobenzoic acid///2-(formylamino)benzoate///N-formylanthranilic acid///o-Formamidobenzoic acid///N-formyl-anthranilic acid///2-(Formylamino)-benzoate///AC1L2QR4///SCHEMBL501876///2-(Formylamino)benzoic acid #///ARONIS023301///CHEMBL1213015///CTK8E3430///HMDB04089///UNII-6670418F9K///ZINC396530///BBL023279///NSC509050///SBB080669///STL068906///AKOS000504260///MCULE-3344929418///NSC-509050///AK219841///OR042622///OR182055///TR-013988///6670418F9K///FT-0682683///ST45052807///C05653///Z-0836///I01-13118",null,68636,"CHEBI:36575///CHEBI:18410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36575///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18410","An amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group.///An amidobenzoate consisting of anthranilate carrying an N-formyl group.","C8H7NO3","HMDB04089","http://www.hmdb.ca/metabolites/HMDB04089",null,"InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",null,"C05653","http://www.genome.jp/dbget-bin/www_bget?C05653",null,null,"N-FORMYLANTHRANILATE",165.042593084,"2-(Formylamino)benzoic acid","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",0,1,0,101399,"http://pubchem.ncbi.nlm.nih.gov/compound/101399","chebi///metacyc///hmdb","2-(Formylamino)benzoic acid///2-formamidobenzoic acid///3342-77-6///Formylanthranilic acid///Formylanthranilate///N-Formylanthranilate///2-(Formylamino)-benzoic acid///CHEBI:36575///Benzoic acid, 2-(formylamino)-///LLLPDUXGHXIXIW-UHFFFAOYSA-N///2-carbonylaminobenzoic acid///2-(formylamino)benzoate///N-formylanthranilic acid///o-Formamidobenzoic acid///N-formyl-anthranilic acid///2-(Formylamino)-benzoate///AC1L2QR4///SCHEMBL501876///2-(Formylamino)benzoic acid #///ARONIS023301///CHEMBL1213015///CTK8E3430///HMDB04089///UNII-6670418F9K///ZINC396530///BBL023279///NSC509050///SBB080669///STL068906///AKOS000504260///MCULE-3344929418///NSC-509050///AK219841///OR042622///OR182055///TR-013988///6670418F9K///FT-0682683///ST45052807///C05653///Z-0836///I01-13118",null,127,"AN2","WaterND",-56430099.8175,16403469.3258,-3.4401320048,0.0137987125584,"166.0501@2.44",0.0674848263297,2.44]
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The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.019415116,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,107,"AN2","WaterND",69778433.6145,23811628.9123,2.9304351194,0.0262722060662,"166.0501@2.20",0.102502509654,2.2]
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[166,7.2277217,4731829.5,23.33,"('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')","[(54.300418853759766, 1998.48095703125), (54.375160217285156, 1869.80615234375), (54.780807495117188, 2487.9072265625), (56.965660095214844, 3187.09814453125), (71.952751159667969, 9457.3076171875), (79.054977416992188, 2820.117919921875), (83.930427551269531, 8706.3984375), (84.96044921875, 667326.0625), (91.054977416992188, 3843.8603515625), (95.04998779296875, 28500.91015625), (101.0257568359375, 2930.001708984375), (102.0224609375, 9791.8837890625), (102.94902038574219, 3743.457275390625), (102.9708251953125, 127618.875), (102.98988342285156, 4587.97607421875), (103.95779418945312, 2390.5400390625), (110.06063842773438, 26875.123046875), (111.99497222900391, 3823.27099609375), (114.49801635742188, 2456.042236328125), (119.04961395263672, 9273.7509765625), (119.95131683349609, 5417.42822265625), (120.03260803222656, 2497.91162109375), (120.05284118652344, 4235.6455078125), (120.08114624023438, 13205.197265625), (120.98134613037109, 41583.5234375), (122.06044006347656, 16892.697265625), (123.04467010498047, 11817.1005859375), (124.03971099853516, 2688.2373046875), (124.087158203125, 2612.47412109375), (125.96433258056641, 5846.92138671875), (125.98643493652344, 29030.1328125), (138.05537414550781, 14506.1123046875), (138.99198913574219, 3005.282470703125), (141.05508422851562, 3224.02685546875), (142.96733093261719, 105240.8203125), (143.96730041503906, 10203.685546875), (143.996826171875, 38411.71484375), (147.04420471191406, 54570.515625), (148.04769897460938, 16289.9365234375), (151.0269775390625, 14636.5986328125), (162.00704956054688, 2622.759033203125), (165.98330688476562, 12358.185546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CSZTZFUEOCFFJH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00173782578137,"CSZTZFUEOCFFJH-UHFFFAOYSA-N",18236,{"$nulls":3},"C5H11NO3S","HMDB37057","http://www.hmdb.ca/metabolites/HMDB37057",null,"InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N",{"$nulls":6},165.045964212,"Alanine, 3-(ethylsulfinyl)-","InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N",0,1,0,487523,"http://pubchem.ncbi.nlm.nih.gov/compound/487523","hmdb","Alanine, 3-(ethylsulfinyl)-///AC1LAGAG///SCHEMBL12086544///CTK8H2995///2-amino-3-ethylsulfinylpropanoic acid///AKOS014777944///2-amino-3-ethylsulfinyl-propanoic acid///2-amino-3-(ethanesulfinyl)propanoic acid",null,18236,{"$nulls":3},"C5H11NO3S","HMDB37057","http://www.hmdb.ca/metabolites/HMDB37057",null,"InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N",{"$nulls":6},165.045964212,"Alanine, 3-(ethylsulfinyl)-","InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","CSZTZFUEOCFFJH-UHFFFAOYSA-N",0,1,0,487523,"http://pubchem.ncbi.nlm.nih.gov/compound/487523","hmdb","Alanine, 3-(ethylsulfinyl)-///AC1LAGAG///SCHEMBL12086544///CTK8H2995///2-amino-3-ethylsulfinylpropanoic acid///AKOS014777944///2-amino-3-ethylsulfinyl-propanoic acid///2-amino-3-(ethanesulfinyl)propanoic acid",null,127,"AN2","WaterND",-56430099.8175,16403469.3258,-3.4401320048,0.0137987125584,"166.0501@2.44",0.0674848263297,2.44]
[166,1.5849019,2835282,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.4512939453125, 1629.96337890625), (53.528392791748047, 2120.039794921875), (55.018829345703125, 2133.3017578125), (56.965877532958984, 3101.534912109375), (57.727210998535156, 1763.48974609375), (66.921012878417969, 1644.643798828125), (67.055397033691406, 2161.677001953125), (68.858001708984375, 1790.4720458984375), (79.054893493652344, 3162.45654296875), (84.960487365722656, 118205.5), (88.808563232421875, 2119.5283203125), (88.953453063964844, 4854.775390625), (90.495376586914062, 1797.555908203125), (90.815086364746094, 2041.44140625), (90.948554992675781, 8057.4482421875), (91.055191040039062, 3415.533447265625), (93.070671081542969, 4639.2041015625), (95.037094116210938, 2487.172607421875), (95.049888610839844, 53789.203125), (102.97089385986328, 32319.564453125), (103.05496978759766, 19064.9765625), (107.03779602050781, 3003.7978515625), (107.0496826171875, 11550.6708984375), (109.06561279296875, 2236.567138671875), (110.06060028076172, 48981.29296875), (118.95009613037109, 11179.921875), (119.04971313476562, 16757.087890625), (119.95763397216797, 4672.34228515625), (120.08125305175781, 477555.0), (120.96534729003906, 18993.044921875), (120.98046875, 7471.7490234375), (121.06526184082031, 2780.636962890625), (121.08464050292969, 20824.232421875), (122.06065368652344, 29569.533203125), (123.04447174072266, 38377.62890625), (131.04878234863281, 16564.986328125), (136.07588195800781, 3421.185546875), (136.96003723144531, 9765.7275390625), (137.04336547851562, 3917.941162109375), (137.96768188476562, 2813.439208984375), (138.05532836914062, 29604.9765625), (138.99247741699219, 2340.612060546875), (141.05532836914062, 7795.2373046875), (142.96728515625, 3333.074951171875), (143.88119506835938, 2095.861083984375), (147.04438781738281, 58692.69921875), (148.04798889160156, 23348.46875), (148.97666931152344, 10008.884765625), (149.02389526367188, 4804.60498046875), (149.06036376953125, 9105.056640625), (151.02674865722656, 32521.1640625), (152.95523071289062, 2541.474853515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QEFRNWWLZKMPFJ-ZXPFJRLXSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.14120840998E-3,"QEFRNWWLZKMPFJ-ZXPFJRLXSA-N",99229,"CHEBI:49032","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49032","The (R)-oxido diastereomer of L-methionine S-oxide.","C5H11NO3S",{"$nulls":3},"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1","QEFRNWWLZKMPFJ-ZXPFJRLXSA-N",null,"C15998","http://www.genome.jp/dbget-bin/www_bget?C15998",null,null,"CPD-8990",165.045964212,"L-Methionine (R)-S-oxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1","QEFRNWWLZKMPFJ-ZXPFJRLXSA-N",0,1,0,10062737,"http://pubchem.ncbi.nlm.nih.gov/compound/10062737","chebi///metacyc","L-Methionine (R)-S-oxide///methionine sulfoxide///(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid///SCHEMBL689456///CHEBI:49032///CTK1B2441///ZINC3861729///AJ-46223///C15998///Butanoic acid, 2-amino-4-[(R)-methylsulfinyl]-, (2S)-///UNII-O74B4F6OYL component QEFRNWWLZKMPFJ-ZXPFJRLXSA-N///UNII-XN1XVI4B2C component QEFRNWWLZKMPFJ-ZXPFJRLXSA-N///3226-66-2",null,99229,"CHEBI:49032","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49032","The (R)-oxido diastereomer of L-methionine S-oxide.","C5H11NO3S",{"$nulls":3},"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1","QEFRNWWLZKMPFJ-ZXPFJRLXSA-N",null,"C15998","http://www.genome.jp/dbget-bin/www_bget?C15998",null,null,"CPD-8990",165.045964212,"L-Methionine (R)-S-oxide","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)","QEFRNWWLZKMPFJ-UHFFFAOYSA-N","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1","QEFRNWWLZKMPFJ-ZXPFJRLXSA-N",0,1,0,10062737,"http://pubchem.ncbi.nlm.nih.gov/compound/10062737","chebi///metacyc","L-Methionine (R)-S-oxide///methionine sulfoxide///(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid///SCHEMBL689456///CHEBI:49032///CTK1B2441///ZINC3861729///AJ-46223///C15998///Butanoic acid, 2-amino-4-[(R)-methylsulfinyl]-, (2S)-///UNII-O74B4F6OYL component QEFRNWWLZKMPFJ-ZXPFJRLXSA-N///UNII-XN1XVI4B2C component QEFRNWWLZKMPFJ-ZXPFJRLXSA-N///3226-66-2",null,127,"AN2","WaterND",-56430099.8175,16403469.3258,-3.4401320048,0.0137987125584,"166.0501@2.44",0.0674848263297,2.44]
[166,2.6622657,7749330.5,23.33,"('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')","[(51.768333435058594, 3625.56884765625), (56.36822509765625, 3735.8857421875), (56.965797424316406, 8412.03125), (61.536106109619141, 3934.677978515625), (71.952880859375, 6453.50244140625), (74.825836181640625, 4011.001953125), (83.93084716796875, 4606.32958984375), (84.960556030273438, 1042156.125), (87.533645629882812, 4500.88916015625), (91.054977416992188, 5653.8662109375), (95.049957275390625, 125797.59375), (102.97104644775391, 161627.046875), (107.03720092773438, 4913.00048828125), (110.06069183349609, 134144.375), (119.04966735839844, 17938.8125), (120.04493713378906, 208330.015625), (120.98143005371094, 30728.6171875), (121.04833984375, 4894.2724609375), (121.06489562988281, 5164.8076171875), (122.01331329345703, 7774.35546875), (122.06063842773438, 90033.9375), (123.04462432861328, 89124.6171875), (125.52764129638672, 5151.30615234375), (125.96472930908203, 6620.21044921875), (125.98648071289062, 24348.947265625), (131.01815795898438, 229326.5625), (131.52037048339844, 31759.873046875), (136.07601928710938, 7635.1298828125), (138.05528259277344, 71600.7578125), (139.03973388671875, 6148.3017578125), (140.02351379394531, 56506.22265625), (140.52520751953125, 6102.8037109375), (141.05494689941406, 19108.041015625), (142.52606201171875, 19901.564453125), (142.96743774414062, 82981.6328125), (143.51522827148438, 6873.22119140625), (143.9676513671875, 5958.59765625), (143.99729919433594, 30248.119140625), (147.04460144042969, 80246.203125), (148.03935241699219, 194323.65625), (148.07620239257812, 5220.306640625), (149.02397155761719, 6250.94482421875), (149.0426025390625, 8797.560546875), (151.02668762207031, 67654.9765625), (151.53511047363281, 4586.32763671875), (152.5206298828125, 10530.154296875), (164.47346496582031, 5652.4384765625), (165.04220581054688, 8312.458984375), (165.06587219238281, 5776.4345703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AMGYVQUNMIEDMY-RQOWECAXSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000918666537985,"AMGYVQUNMIEDMY-RQOWECAXSA-N",177381,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-2-4(3-8)5(7)6(9)10/h2-3,5H,7H2,1H3,(H,9,10)/b4-2-","AMGYVQUNMIEDMY-RQOWECAXSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-2-4(3-8)5(7)6(9)10/h2-3,5H,7H2,1H3,(H,9,10)","AMGYVQUNMIEDMY-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-2-4(3-8)5(7)6(9)10/h2-3,5H,7H2,1H3,(H,9,10)/b4-2-","AMGYVQUNMIEDMY-RQOWECAXSA-N",0,0,0,{"$nulls":5},177381,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-2-4(3-8)5(7)6(9)10/h2-3,5H,7H2,1H3,(H,9,10)/b4-2-","AMGYVQUNMIEDMY-RQOWECAXSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-2-4(3-8)5(7)6(9)10/h2-3,5H,7H2,1H3,(H,9,10)","AMGYVQUNMIEDMY-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-2-4(3-8)5(7)6(9)10/h2-3,5H,7H2,1H3,(H,9,10)/b4-2-","AMGYVQUNMIEDMY-RQOWECAXSA-N",0,0,0,{"$nulls":5},107,"AN2","WaterND",69778433.6145,23811628.9123,2.9304351194,0.0262722060662,"166.0501@2.20",0.102502509654,2.2]
[166,6.4999573,8534956,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.652664184570312, 4901.376953125), (56.965740203857422, 6379.35888671875), (67.055450439453125, 5122.95556640625), (71.292854309082031, 5040.94970703125), (80.242118835449219, 5454.4921875), (83.930328369140625, 7800.24658203125), (84.960578918457031, 1257163.375), (95.049949645996094, 112112.3359375), (102.02277374267578, 8845.533203125), (102.94876098632812, 8874.9560546875), (102.97108459472656, 190715.984375), (102.98995208740234, 6728.4248046875), (104.90872955322266, 8458.4140625), (107.03742980957031, 8044.1513671875), (108.13044738769531, 5547.55126953125), (110.06081390380859, 124997.0234375), (111.99531555175781, 23105.390625), (120.98149871826172, 28509.048828125), (122.06083679199219, 67422.9296875), (123.04457855224609, 53170.06640625), (123.32551574707031, 6659.09521484375), (125.96430206298828, 12060.6044921875), (125.98710632324219, 60384.07421875), (138.05531311035156, 76974.8671875), (141.05487060546875, 8937.765625), (142.96728515625, 137967.75), (143.997314453125, 49067.4375), (147.04463195800781, 45746.84765625), (148.04812622070312, 9739.9267578125), (151.02680969238281, 74048.671875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XGSXMDQVYYCSDA-YFKPBYRVSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000499774219805,"XGSXMDQVYYCSDA-YFKPBYRVSA-N",164455,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)/t5-/m0/s1","XGSXMDQVYYCSDA-YFKPBYRVSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)","XGSXMDQVYYCSDA-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)/t5-/m0/s1","XGSXMDQVYYCSDA-YFKPBYRVSA-N",0,0,0,{"$nulls":5},164455,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)/t5-/m0/s1","XGSXMDQVYYCSDA-YFKPBYRVSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)","XGSXMDQVYYCSDA-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)/t5-/m0/s1","XGSXMDQVYYCSDA-YFKPBYRVSA-N",0,0,0,{"$nulls":5},127,"AN2","WaterND",-56430099.8175,16403469.3258,-3.4401320048,0.0137987125584,"166.0501@2.44",0.0674848263297,2.44]
[166,7.7926581,2122437.25,23.33,"('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')","[(60.057273864746094, 1463.5780029296875), (61.608127593994141, 1473.7158203125), (78.105201721191406, 1729.3182373046875), (83.930610656738281, 4127.7861328125), (84.960525512695312, 73072.359375), (95.049858093261719, 28072.296875), (101.94048309326172, 1828.200439453125), (102.94888305664062, 3177.17822265625), (102.95656585693359, 1739.351806640625), (102.97086334228516, 17299.177734375), (104.88374328613281, 1678.5155029296875), (110.06064605712891, 33268.5234375), (111.09220886230469, 1718.524658203125), (111.29778289794922, 1796.05126953125), (119.95107269287109, 3769.422119140625), (120.08100891113281, 8521.958984375), (120.08924102783203, 1753.3251953125), (120.98123931884766, 2258.066162109375), (122.06053924560547, 14621.302734375), (123.04436492919922, 16380.625), (123.05178070068359, 1734.861572265625), (124.04017639160156, 2457.99267578125), (125.96452331542969, 2280.137451171875), (125.97268676757812, 3427.20166015625), (125.98668670654297, 2658.134765625), (138.05532836914062, 19200.912109375), (142.95606994628906, 2946.27783203125), (142.96730041503906, 81522.9921875), (143.966796875, 2864.373046875), (143.99742126464844, 6834.3330078125), (147.04423522949219, 10617.6123046875), (147.11723327636719, 2138.577880859375), (151.02731323242188, 15927.078125), (151.037109375, 2297.895263671875), (165.72160339355469, 1927.89794921875), (165.98330688476562, 11101.6689453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FFMCJGYZAHPFJO-NSCUHMNNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00231420068617,"FFMCJGYZAHPFJO-NSCUHMNNSA-N",176532,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)","FFMCJGYZAHPFJO-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",0,0,0,{"$nulls":5},176532,null,null,"No description","C6H9NO3",{"$nulls":3},"InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",{"$nulls":6},143.058243148,"Untitled","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)","FFMCJGYZAHPFJO-UHFFFAOYSA-N","InChI=1S/C6H9NO3/c1-5(8)7-4-2-3-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2+","FFMCJGYZAHPFJO-NSCUHMNNSA-N",0,0,0,{"$nulls":5},107,"AN2","WaterND",69778433.6145,23811628.9123,2.9304351194,0.0262722060662,"166.0501@2.20",0.102502509654,2.2]
[166,3.8868556,46632616,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.806560516357422, 23044.712890625), (56.809360504150391, 24744.775390625), (60.347446441650391, 27483.708984375), (60.639606475830078, 25629.59375), (84.955398559570312, 52215.140625), (84.960456848144531, 1363285.75), (95.036903381347656, 46585.02734375), (95.049850463867188, 790648.9375), (97.378257751464844, 22942.595703125), (100.63078308105469, 26466.25), (102.970703125, 148045.6875), (107.03772735595703, 49806.44140625), (110.06061553955078, 884759.5625), (122.06061553955078, 389757.75), (123.04457092285156, 497587.5), (125.98648071289062, 49479.33984375), (138.0550537109375, 550765.3125), (141.05484008789062, 102935.75), (142.96725463867188, 134526.375), (151.02651977539062, 607581.625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLLPDUXGHXIXIW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0159540167352,"LLLPDUXGHXIXIW-UHFFFAOYSA-N",68636,"CHEBI:36575///CHEBI:18410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36575///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18410","An amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group.///An amidobenzoate consisting of anthranilate carrying an N-formyl group.","C8H7NO3","HMDB04089","http://www.hmdb.ca/metabolites/HMDB04089",null,"InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",null,"C05653","http://www.genome.jp/dbget-bin/www_bget?C05653",null,null,"N-FORMYLANTHRANILATE",165.042593084,"2-(Formylamino)benzoic acid","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",0,1,0,101399,"http://pubchem.ncbi.nlm.nih.gov/compound/101399","chebi///metacyc///hmdb","2-(Formylamino)benzoic acid///2-formamidobenzoic acid///3342-77-6///Formylanthranilic acid///Formylanthranilate///N-Formylanthranilate///2-(Formylamino)-benzoic acid///CHEBI:36575///Benzoic acid, 2-(formylamino)-///LLLPDUXGHXIXIW-UHFFFAOYSA-N///2-carbonylaminobenzoic acid///2-(formylamino)benzoate///N-formylanthranilic acid///o-Formamidobenzoic acid///N-formyl-anthranilic acid///2-(Formylamino)-benzoate///AC1L2QR4///SCHEMBL501876///2-(Formylamino)benzoic acid #///ARONIS023301///CHEMBL1213015///CTK8E3430///HMDB04089///UNII-6670418F9K///ZINC396530///BBL023279///NSC509050///SBB080669///STL068906///AKOS000504260///MCULE-3344929418///NSC-509050///AK219841///OR042622///OR182055///TR-013988///6670418F9K///FT-0682683///ST45052807///C05653///Z-0836///I01-13118",null,68636,"CHEBI:36575///CHEBI:18410","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36575///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18410","An amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group.///An amidobenzoate consisting of anthranilate carrying an N-formyl group.","C8H7NO3","HMDB04089","http://www.hmdb.ca/metabolites/HMDB04089",null,"InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",null,"C05653","http://www.genome.jp/dbget-bin/www_bget?C05653",null,null,"N-FORMYLANTHRANILATE",165.042593084,"2-(Formylamino)benzoic acid","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)","LLLPDUXGHXIXIW-UHFFFAOYSA-N",0,1,0,101399,"http://pubchem.ncbi.nlm.nih.gov/compound/101399","chebi///metacyc///hmdb","2-(Formylamino)benzoic acid///2-formamidobenzoic acid///3342-77-6///Formylanthranilic acid///Formylanthranilate///N-Formylanthranilate///2-(Formylamino)-benzoic acid///CHEBI:36575///Benzoic acid, 2-(formylamino)-///LLLPDUXGHXIXIW-UHFFFAOYSA-N///2-carbonylaminobenzoic acid///2-(formylamino)benzoate///N-formylanthranilic acid///o-Formamidobenzoic acid///N-formyl-anthranilic acid///2-(Formylamino)-benzoate///AC1L2QR4///SCHEMBL501876///2-(Formylamino)benzoic acid #///ARONIS023301///CHEMBL1213015///CTK8E3430///HMDB04089///UNII-6670418F9K///ZINC396530///BBL023279///NSC509050///SBB080669///STL068906///AKOS000504260///MCULE-3344929418///NSC-509050///AK219841///OR042622///OR182055///TR-013988///6670418F9K///FT-0682683///ST45052807///C05653///Z-0836///I01-13118",null,107,"AN2","WaterND",69778433.6145,23811628.9123,2.9304351194,0.0262722060662,"166.0501@2.20",0.102502509654,2.2]
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[173,8.4350553,1521335.25,23.33,"('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')","[(59.058586120605469, 1919.779052734375), (59.061302185058594, 36875.71484375), (59.309791564941406, 1389.5096435546875), (69.07073974609375, 25935.474609375), (72.045150756835938, 4120.6044921875), (73.065414428710938, 3071.498046875), (78.925514221191406, 1597.573486328125), (86.097137451171875, 277202.78125), (87.051284790039062, 2647.344970703125), (87.056007385253906, 44608.54296875), (87.100341796875, 3394.089599609375), (88.668411254882812, 1843.55859375), (89.071258544921875, 3515.104736328125), (90.075126647949219, 3085.12451171875), (97.065231323242188, 10055.4658203125), (100.11265563964844, 3968.7763671875), (111.05488586425781, 2162.994140625), (115.05066680908203, 7909.14306640625), (115.07586669921875, 22613.4375), (116.03455352783203, 4049.650390625), (127.12330627441406, 112627.4765625), (129.066162109375, 9333.34375), (131.08573913574219, 8839.2734375), (132.1019287109375, 22989.1015625), (153.19432067871094, 1725.2220458984375), (155.11778259277344, 9963.576171875), (156.10195922851562, 11762.140625), (157.06082153320312, 6767.1865234375), (172.15232849121094, 9174.7373046875), (172.16769409179688, 3314.253173828125), (173.07833862304688, 9749.912109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_HJJPJSXJAXAIPN-UHFFFAOYSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.111457060467,"HJJPJSXJAXAIPN-UHFFFAOYSA-N",41898,"CHEBI:2814","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2814","A tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine.","C8H13NO2","HMDB30353","http://www.hmdb.ca/metabolites/HMDB30353",null,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",null,"C10129","http://www.genome.jp/dbget-bin/www_bget?C10129",{"$nulls":3},155.094628656,"arecoline","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",0,1,0,2230,"http://pubchem.ncbi.nlm.nih.gov/compound/2230","enzo///chebi///wikidata///hmdb","arecoline///Arecaline///Arecholine///Methylarecaiden///Methylarecaidin///Arecolin///Arekolin///Arecoline base///Arecaidine methyl ester///63-75-2///methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate///3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl N-methyltetrahydronicotinate///N-Methyltetrahydronicotinic acid, methyl ester///Methyl 1,2,5,6-tetrahydro-1-methylnicotinate///NSC 56321///UNII-4ALN5933BH///CCRIS 7688///CHEBI:2814///Methyl N-methyl-1,2,5,6-tetrahydronicotinate///HJJPJSXJAXAIPN-UHFFFAOYSA-N///NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER///EINECS 200-565-5///BRN 0123045///1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///NCGC00015075-04///ST095172///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester///DSSTox_CID_2617///DSSTox_RID_76661///DSSTox_GSID_22617///N-Methyl-.delta.-tetrahydronicotinic acid methyl ester///1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate///N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester///Arecholin///N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester///MLS000028840///1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester///CAS-63-75-2///SMR000058258///Methylarecaidine///arecoline;hydrobromide///Spectrum_000055///AC1Q5YXA///Prestwick0_000402///Prestwick1_000402///Prestwick2_000402///Prestwick3_000402///Spectrum2_000051///Spectrum3_001387///Spectrum4_000810///Spectrum5_001316///Lopac-A-6134///AC1L1D7O///AC1Q43OG///cid_9301///CHEMBL7303///Lopac0_000049///SCHEMBL44065///BSPBio_000324///BSPBio_002974///GTPL296///KBioGR_001299///KBioSS_000435///DivK1c_000810///SPBio_000201///SPBio_002263///4ALN5933BH///BPBio1_000358///MEGxp0_001891///ACon1_002372///BDBM46858///KBio1_000810///KBio2_000435///KBio2_003003///KBio2_005571///KBio3_002194///NINDS_000810///WLN: T6N CUTJ A1 CVO1///NSC56321///Tox21_110079///7928AF///AR-1H7528///NSC-56321///ZINC52541469///AKOS000520752///Tox21_110079_1///CCG-204145///DB04365///MCULE-7085698770///SDCCGMLS-0066647.P001///IDI1_000810///NCGC00015075-01///NCGC00015075-02///NCGC00015075-03///NCGC00015075-05///NCGC00015075-06///NCGC00015075-07///NCGC00015075-10///NCGC00162053-01///NCGC00162053-02///NCGC00162053-03///CAS-300-08-3///HE033484///HE370626///LS-96624///Methyl N-methyl-1,5,6-tetrahydronicotinate///FT-0622470///Methyl 1,5,6-tetrahydro-1-methylnicotinate///C10129///L000795///BRD-K88646909-004-05-5///BRD-K88646909-004-06-3///1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate///Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #///3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester///1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide///InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H",null,41898,"CHEBI:2814","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2814","A tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine.","C8H13NO2","HMDB30353","http://www.hmdb.ca/metabolites/HMDB30353",null,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",null,"C10129","http://www.genome.jp/dbget-bin/www_bget?C10129",{"$nulls":3},155.094628656,"arecoline","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",0,1,0,2230,"http://pubchem.ncbi.nlm.nih.gov/compound/2230","enzo///chebi///wikidata///hmdb","arecoline///Arecaline///Arecholine///Methylarecaiden///Methylarecaidin///Arecolin///Arekolin///Arecoline base///Arecaidine methyl ester///63-75-2///methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate///3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl N-methyltetrahydronicotinate///N-Methyltetrahydronicotinic acid, methyl ester///Methyl 1,2,5,6-tetrahydro-1-methylnicotinate///NSC 56321///UNII-4ALN5933BH///CCRIS 7688///CHEBI:2814///Methyl N-methyl-1,2,5,6-tetrahydronicotinate///HJJPJSXJAXAIPN-UHFFFAOYSA-N///NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER///EINECS 200-565-5///BRN 0123045///1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///NCGC00015075-04///ST095172///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester///DSSTox_CID_2617///DSSTox_RID_76661///DSSTox_GSID_22617///N-Methyl-.delta.-tetrahydronicotinic acid methyl ester///1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate///N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester///Arecholin///N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester///MLS000028840///1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester///CAS-63-75-2///SMR000058258///Methylarecaidine///arecoline;hydrobromide///Spectrum_000055///AC1Q5YXA///Prestwick0_000402///Prestwick1_000402///Prestwick2_000402///Prestwick3_000402///Spectrum2_000051///Spectrum3_001387///Spectrum4_000810///Spectrum5_001316///Lopac-A-6134///AC1L1D7O///AC1Q43OG///cid_9301///CHEMBL7303///Lopac0_000049///SCHEMBL44065///BSPBio_000324///BSPBio_002974///GTPL296///KBioGR_001299///KBioSS_000435///DivK1c_000810///SPBio_000201///SPBio_002263///4ALN5933BH///BPBio1_000358///MEGxp0_001891///ACon1_002372///BDBM46858///KBio1_000810///KBio2_000435///KBio2_003003///KBio2_005571///KBio3_002194///NINDS_000810///WLN: T6N CUTJ A1 CVO1///NSC56321///Tox21_110079///7928AF///AR-1H7528///NSC-56321///ZINC52541469///AKOS000520752///Tox21_110079_1///CCG-204145///DB04365///MCULE-7085698770///SDCCGMLS-0066647.P001///IDI1_000810///NCGC00015075-01///NCGC00015075-02///NCGC00015075-03///NCGC00015075-05///NCGC00015075-06///NCGC00015075-07///NCGC00015075-10///NCGC00162053-01///NCGC00162053-02///NCGC00162053-03///CAS-300-08-3///HE033484///HE370626///LS-96624///Methyl N-methyl-1,5,6-tetrahydronicotinate///FT-0622470///Methyl 1,5,6-tetrahydro-1-methylnicotinate///C10129///L000795///BRD-K88646909-004-05-5///BRD-K88646909-004-06-3///1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate///Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #///3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester///1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide///InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H",null,8187,"AN2","WaterND",-521281.23048,133476.271342,-3.90542247876,0.00793417076868,"173.1894@2.24",0.0470837574722,2.24]
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[173,9.357858,823602.0625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.610733032226562, 1550.6666259765625), (59.061386108398438, 20519.654296875), (69.070709228515625, 15366.234375), (69.491607666015625, 1689.9390869140625), (86.097190856933594, 164203.859375), (87.056053161621094, 30833.1484375), (87.100204467773438, 3613.92431640625), (89.071723937988281, 2481.419677734375), (96.7325439453125, 1794.59619140625), (97.065483093261719, 3045.1943359375), (108.06671142578125, 1878.9974365234375), (115.05044555664062, 4214.6455078125), (115.07575225830078, 11012.03515625), (116.03465270996094, 3539.559326171875), (127.12332916259766, 65274.9296875), (129.06634521484375, 8967.8310546875), (130.1226806640625, 2077.50146484375), (132.08074951171875, 2326.28271484375), (132.10234069824219, 13368.2216796875), (138.78347778320312, 1899.666748046875), (155.11798095703125, 9308.2890625), (156.10206604003906, 7338.1025390625), (157.0614013671875, 8610.763671875), (172.15269470214844, 3008.1396484375), (173.07916259765625, 18131.724609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_HJJPJSXJAXAIPN-UHFFFAOYSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.107732163274,"HJJPJSXJAXAIPN-UHFFFAOYSA-N",41898,"CHEBI:2814","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2814","A tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine.","C8H13NO2","HMDB30353","http://www.hmdb.ca/metabolites/HMDB30353",null,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",null,"C10129","http://www.genome.jp/dbget-bin/www_bget?C10129",{"$nulls":3},155.094628656,"arecoline","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",0,1,0,2230,"http://pubchem.ncbi.nlm.nih.gov/compound/2230","enzo///chebi///wikidata///hmdb","arecoline///Arecaline///Arecholine///Methylarecaiden///Methylarecaidin///Arecolin///Arekolin///Arecoline base///Arecaidine methyl ester///63-75-2///methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate///3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl N-methyltetrahydronicotinate///N-Methyltetrahydronicotinic acid, methyl ester///Methyl 1,2,5,6-tetrahydro-1-methylnicotinate///NSC 56321///UNII-4ALN5933BH///CCRIS 7688///CHEBI:2814///Methyl N-methyl-1,2,5,6-tetrahydronicotinate///HJJPJSXJAXAIPN-UHFFFAOYSA-N///NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER///EINECS 200-565-5///BRN 0123045///1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///NCGC00015075-04///ST095172///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester///DSSTox_CID_2617///DSSTox_RID_76661///DSSTox_GSID_22617///N-Methyl-.delta.-tetrahydronicotinic acid methyl ester///1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate///N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester///Arecholin///N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester///MLS000028840///1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester///CAS-63-75-2///SMR000058258///Methylarecaidine///arecoline;hydrobromide///Spectrum_000055///AC1Q5YXA///Prestwick0_000402///Prestwick1_000402///Prestwick2_000402///Prestwick3_000402///Spectrum2_000051///Spectrum3_001387///Spectrum4_000810///Spectrum5_001316///Lopac-A-6134///AC1L1D7O///AC1Q43OG///cid_9301///CHEMBL7303///Lopac0_000049///SCHEMBL44065///BSPBio_000324///BSPBio_002974///GTPL296///KBioGR_001299///KBioSS_000435///DivK1c_000810///SPBio_000201///SPBio_002263///4ALN5933BH///BPBio1_000358///MEGxp0_001891///ACon1_002372///BDBM46858///KBio1_000810///KBio2_000435///KBio2_003003///KBio2_005571///KBio3_002194///NINDS_000810///WLN: T6N CUTJ A1 CVO1///NSC56321///Tox21_110079///7928AF///AR-1H7528///NSC-56321///ZINC52541469///AKOS000520752///Tox21_110079_1///CCG-204145///DB04365///MCULE-7085698770///SDCCGMLS-0066647.P001///IDI1_000810///NCGC00015075-01///NCGC00015075-02///NCGC00015075-03///NCGC00015075-05///NCGC00015075-06///NCGC00015075-07///NCGC00015075-10///NCGC00162053-01///NCGC00162053-02///NCGC00162053-03///CAS-300-08-3///HE033484///HE370626///LS-96624///Methyl N-methyl-1,5,6-tetrahydronicotinate///FT-0622470///Methyl 1,5,6-tetrahydro-1-methylnicotinate///C10129///L000795///BRD-K88646909-004-05-5///BRD-K88646909-004-06-3///1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate///Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #///3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester///1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide///InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H",null,41898,"CHEBI:2814","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2814","A tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine.","C8H13NO2","HMDB30353","http://www.hmdb.ca/metabolites/HMDB30353",null,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",null,"C10129","http://www.genome.jp/dbget-bin/www_bget?C10129",{"$nulls":3},155.094628656,"arecoline","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3","HJJPJSXJAXAIPN-UHFFFAOYSA-N",0,1,0,2230,"http://pubchem.ncbi.nlm.nih.gov/compound/2230","enzo///chebi///wikidata///hmdb","arecoline///Arecaline///Arecholine///Methylarecaiden///Methylarecaidin///Arecolin///Arekolin///Arecoline base///Arecaidine methyl ester///63-75-2///methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate///3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl N-methyltetrahydronicotinate///N-Methyltetrahydronicotinic acid, methyl ester///Methyl 1,2,5,6-tetrahydro-1-methylnicotinate///NSC 56321///UNII-4ALN5933BH///CCRIS 7688///CHEBI:2814///Methyl N-methyl-1,2,5,6-tetrahydronicotinate///HJJPJSXJAXAIPN-UHFFFAOYSA-N///NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER///EINECS 200-565-5///BRN 0123045///1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///NCGC00015075-04///ST095172///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester///DSSTox_CID_2617///DSSTox_RID_76661///DSSTox_GSID_22617///N-Methyl-.delta.-tetrahydronicotinic acid methyl ester///1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate///N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester///Arecholin///N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester///MLS000028840///1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester///CAS-63-75-2///SMR000058258///Methylarecaidine///arecoline;hydrobromide///Spectrum_000055///AC1Q5YXA///Prestwick0_000402///Prestwick1_000402///Prestwick2_000402///Prestwick3_000402///Spectrum2_000051///Spectrum3_001387///Spectrum4_000810///Spectrum5_001316///Lopac-A-6134///AC1L1D7O///AC1Q43OG///cid_9301///CHEMBL7303///Lopac0_000049///SCHEMBL44065///BSPBio_000324///BSPBio_002974///GTPL296///KBioGR_001299///KBioSS_000435///DivK1c_000810///SPBio_000201///SPBio_002263///4ALN5933BH///BPBio1_000358///MEGxp0_001891///ACon1_002372///BDBM46858///KBio1_000810///KBio2_000435///KBio2_003003///KBio2_005571///KBio3_002194///NINDS_000810///WLN: T6N CUTJ A1 CVO1///NSC56321///Tox21_110079///7928AF///AR-1H7528///NSC-56321///ZINC52541469///AKOS000520752///Tox21_110079_1///CCG-204145///DB04365///MCULE-7085698770///SDCCGMLS-0066647.P001///IDI1_000810///NCGC00015075-01///NCGC00015075-02///NCGC00015075-03///NCGC00015075-05///NCGC00015075-06///NCGC00015075-07///NCGC00015075-10///NCGC00162053-01///NCGC00162053-02///NCGC00162053-03///CAS-300-08-3///HE033484///HE370626///LS-96624///Methyl N-methyl-1,5,6-tetrahydronicotinate///FT-0622470///Methyl 1,5,6-tetrahydro-1-methylnicotinate///C10129///L000795///BRD-K88646909-004-05-5///BRD-K88646909-004-06-3///1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester///methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate///Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #///3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester///methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrobromide///1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester///1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester;hydrobromide///InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H",null,8187,"AN2","WaterND",-521281.23048,133476.271342,-3.90542247876,0.00793417076868,"173.1894@2.24",0.0470837574722,2.24]
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750485.875), (87.050811767578125, 3978.073486328125), (87.056037902832031, 70310.15625), (87.100578308105469, 13898.478515625), (88.040260314941406, 2715.567138671875), (89.071609497070312, 3301.208984375), (89.940536499023438, 2533.280029296875), (90.068916320800781, 3190.746337890625), (90.903701782226562, 3277.90185546875), (96.38287353515625, 2047.7213134765625), (97.008232116699219, 3866.0751953125), (97.0655517578125, 25536.7421875), (98.024787902832031, 2688.5595703125), (99.003822326660156, 27106.8125), (109.10195159912109, 13709.359375), (111.05560302734375, 3274.156982421875), (115.05084228515625, 5075.05322265625), (115.07582092285156, 46654.71484375), (116.03466033935547, 11236.2900390625), (122.01972198486328, 117906.109375), (125.96094512939453, 2854.65185546875), (127.12335205078125, 309921.625), (128.12698364257812, 9472.31640625), (129.06599426269531, 19356.150390625), (130.96755981445312, 3134.81103515625), (132.00396728515625, 27352.8828125), (132.10220336914062, 62806.19140625), (140.03494262695312, 3022.135986328125), (145.03546142578125, 4777.6259765625), (148.97752380371094, 15177.46484375), (149.94059753417969, 9408.6884765625), (149.97953796386719, 4333.99951171875), (150.01446533203125, 196613.0), (155.10752868652344, 3018.665283203125), (155.1182861328125, 26172.78515625), (156.10215759277344, 27657.875), (157.06100463867188, 16492.728515625), (172.15394592285156, 6118.9111328125), (173.03031921386719, 11014.47265625), (173.07997131347656, 18100.716796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UOHSTKWPZWFYTF-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0238086133366,"UOHSTKWPZWFYTF-UHFFFAOYSA-N",122820,{"$nulls":3},"C8H13NO2",{"$nulls":3},"InChI=1S/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3","UOHSTKWPZWFYTF-UHFFFAOYSA-N",{"$nulls":6},155.094628656,"6-Hydroxytropinone","InChI=1S/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3","UOHSTKWPZWFYTF-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3","UOHSTKWPZWFYTF-UHFFFAOYSA-N",0,1,0,110737,"http://pubchem.ncbi.nlm.nih.gov/compound/110737","enzo","6-Hydroxytropinone///(+/-)-exo-6-Hydroxytropinone///6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one///5932-53-6///exo-6-Hydroxytropinone///6-hydroxy tropinone///NSC102773///AC1Q6EHI///Prestwick0_000967///Prestwick1_000967///Prestwick2_000967///SPBio_002894///AC1L387Q///CHEMBL193968///SCHEMBL2351669///UOHSTKWPZWFYTF-UHFFFAOYSA-N///HMS1571A15///ACT03097///EINECS 227-677-7///(+/-)-exo-6-Hydroxy-3-tropanone///AR-1H1893///AKOS015896347///CCG-208475///MCULE-8931380694///NSC-102773///VZ30778///TRA-0205159///NCGC00163569-01///AK203486///AN-14887///HE001065///LT00440856///7-Hydroxy-8-methylazabicyclo(3.2.1)octan-3-one///I06-2043///7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one///3B1-006480///6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one #///8-Azabicyclo[3.2.1]octan-3-one, 6-hydroxy-8-methyl-, exo-///(+/-)-exo-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one///110061-26-2",null,122820,{"$nulls":3},"C8H13NO2",{"$nulls":3},"InChI=1S/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3","UOHSTKWPZWFYTF-UHFFFAOYSA-N",{"$nulls":6},155.094628656,"6-Hydroxytropinone","InChI=1S/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3","UOHSTKWPZWFYTF-UHFFFAOYSA-N","InChI=1S/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3","UOHSTKWPZWFYTF-UHFFFAOYSA-N",0,1,0,110737,"http://pubchem.ncbi.nlm.nih.gov/compound/110737","enzo","6-Hydroxytropinone///(+/-)-exo-6-Hydroxytropinone///6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one///5932-53-6///exo-6-Hydroxytropinone///6-hydroxy tropinone///NSC102773///AC1Q6EHI///Prestwick0_000967///Prestwick1_000967///Prestwick2_000967///SPBio_002894///AC1L387Q///CHEMBL193968///SCHEMBL2351669///UOHSTKWPZWFYTF-UHFFFAOYSA-N///HMS1571A15///ACT03097///EINECS 227-677-7///(+/-)-exo-6-Hydroxy-3-tropanone///AR-1H1893///AKOS015896347///CCG-208475///MCULE-8931380694///NSC-102773///VZ30778///TRA-0205159///NCGC00163569-01///AK203486///AN-14887///HE001065///LT00440856///7-Hydroxy-8-methylazabicyclo(3.2.1)octan-3-one///I06-2043///7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one///3B1-006480///6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one #///8-Azabicyclo[3.2.1]octan-3-one, 6-hydroxy-8-methyl-, exo-///(+/-)-exo-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one///110061-26-2",null,8187,"AN2","WaterND",-521281.23048,133476.271342,-3.90542247876,0.00793417076868,"173.1894@2.24",0.0470837574722,2.24]
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(97.065521240234375, 41468.30078125), (99.0040283203125, 30467.87890625), (99.056083679199219, 5841.59765625), (100.94454193115234, 4699.0888671875), (107.95094299316406, 51713.33984375), (109.10244750976562, 4319.69189453125), (110.09693908691406, 4243.22607421875), (111.04500579833984, 4217.54150390625), (111.05545043945312, 4396.693359375), (115.05113983154297, 8803.0498046875), (115.07594299316406, 114424.9765625), (116.03516387939453, 7581.54541015625), (118.06559753417969, 7544.0126953125), (122.01972198486328, 178196.453125), (125.96170043945312, 42875.4921875), (127.12339019775391, 591057.75), (128.10752868652344, 7774.60400390625), (128.12718200683594, 8079.9609375), (129.06658935546875, 17433.59375), (130.96678161621094, 62829.87890625), (131.08529663085938, 6249.158203125), (131.96824645996094, 7576.29736328125), (132.00387573242188, 53485.71875), (132.10223388671875, 148418.234375), (133.06109619140625, 4737.91650390625), (145.10115051269531, 8535.705078125), 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0.00054857990946]",0.00139215923478,"JQQDKNVOSLONRS-STRRHFTISA-N",56874,{"$nulls":3},"C11H18","HMDB30944","http://www.hmdb.ca/metabolites/HMDB30944",null,"InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3/b7-5+,11-9-","JQQDKNVOSLONRS-STRRHFTISA-N",{"$nulls":6},150.140850576,"(3E,5Z)-undeca-1,3,5-triene","InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3","JQQDKNVOSLONRS-UHFFFAOYSA-N","InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3/b7-5+,11-9-","JQQDKNVOSLONRS-STRRHFTISA-N",0,1,0,5352367,"http://pubchem.ncbi.nlm.nih.gov/compound/5352367","hmdb","(3E,5Z)-undeca-1,3,5-triene///(3E,5Z)-1,3,5-Undecatriene///1,3,5-Undecatriene, (E,Z)-///(E,Z)-Undeca-1,3,5-triene///(Z,E)-Undeca-1,3,5-triene///Cystophorene///51447-08-6///UNII-X2G6CDE7MH///X2G6CDE7MH///AC1NS28T///(E,Z)-1,3,5-undecatriene///1,3(E),5(Z)-undecatriene///1-(E,Z)-3,5-undecatriene///1,(E)3,(Z)5-Undecatriene///cis,trans-1,3,5-Undecatriene///JQQDKNVOSLONRS-STRRHFTISA-N///19883-27-3///EINECS 243-397-8///ZINC59727266///LP004225///UNII-PWB1EM60KN component JQQDKNVOSLONRS-STRRHFTISA-N",null,56874,{"$nulls":3},"C11H18","HMDB30944","http://www.hmdb.ca/metabolites/HMDB30944",null,"InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3/b7-5+,11-9-","JQQDKNVOSLONRS-STRRHFTISA-N",{"$nulls":6},150.140850576,"(3E,5Z)-undeca-1,3,5-triene","InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3","JQQDKNVOSLONRS-UHFFFAOYSA-N","InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3/b7-5+,11-9-","JQQDKNVOSLONRS-STRRHFTISA-N",0,1,0,5352367,"http://pubchem.ncbi.nlm.nih.gov/compound/5352367","hmdb","(3E,5Z)-undeca-1,3,5-triene///(3E,5Z)-1,3,5-Undecatriene///1,3,5-Undecatriene, (E,Z)-///(E,Z)-Undeca-1,3,5-triene///(Z,E)-Undeca-1,3,5-triene///Cystophorene///51447-08-6///UNII-X2G6CDE7MH///X2G6CDE7MH///AC1NS28T///(E,Z)-1,3,5-undecatriene///1,3(E),5(Z)-undecatriene///1-(E,Z)-3,5-undecatriene///1,(E)3,(Z)5-Undecatriene///cis,trans-1,3,5-Undecatriene///JQQDKNVOSLONRS-STRRHFTISA-N///19883-27-3///EINECS 243-397-8///ZINC59727266///LP004225///UNII-PWB1EM60KN component JQQDKNVOSLONRS-STRRHFTISA-N",null,8187,"AN2","WaterND",-521281.23048,133476.271342,-3.90542247876,0.00793417076868,"173.1894@2.24",0.0470837574722,2.24]
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36972.48046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GJQIMXVRFNLMTB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000608388807682,"GJQIMXVRFNLMTB-UHFFFAOYSA-N",35507,"CHEBI:87511","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87511","The acetate ester of nonan-1-ol.","C11H22O2","HMDB40266","http://www.hmdb.ca/metabolites/HMDB40266",null,"InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3","GJQIMXVRFNLMTB-UHFFFAOYSA-N",{"$nulls":3},"LMFA07010200","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07010200",null,186.161979944,"NONYL ACETATE","InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3","GJQIMXVRFNLMTB-UHFFFAOYSA-N","InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3","GJQIMXVRFNLMTB-UHFFFAOYSA-N",0,1,0,8918,"http://pubchem.ncbi.nlm.nih.gov/compound/8918","chebi///lipidmaps///hmdb","NONYL ACETATE///Acetic acid, nonyl ester///n-Nonyl acetate///Nonanol acetate///n-Nonanyl acetate///Pelargonyl acetate///143-13-5///n-Nonyl ethanoate///Acetic acid n-nonyl ester///Acetate C-9///Nonyl ethanoate///1-Acetoxynonane///1-Nonyl acetate///Acetic Acid Nonyl Ester///UNII-M2SE618B1L///FEMA No. 2788///CHEBI:87511///EINECS 205-585-8///NSC 82356///SBB060586///AI3-11583///Acetic acid nonyl///Alpha-nonyl acetate///NONYLACETATE///Nonyl alcohol, acetate///ACMC-1BVPN///AC1L1RYA///DSSTox_CID_27123///DSSTox_RID_82130///DSSTox_GSID_47123///KSC488S7R///SCHEMBL115437///W278807_ALDRICH///AC1Q678T///M2SE618B1L///Nonyl alcohol, acetate (6CI)///CHEMBL2228457///CTK3I8978///GJQIMXVRFNLMTB-UHFFFAOYSA-N///NSC82356///ZINC1631228///Tox21_302536///5905AF///ANW-20744///AR-1K7947///LMFA07010200///NSC-82356///AKOS009031530///LS-2990///MCULE-7712513310///NCGC00256685-01///AN-23254///CAS-143-13-5///KB-79533///LP003057///A0041///FT-0621754///FT-0637161///ST50409411///I14-18231///I14-56880",null,35507,"CHEBI:87511","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87511","The acetate ester of nonan-1-ol.","C11H22O2","HMDB40266","http://www.hmdb.ca/metabolites/HMDB40266",null,"InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3","GJQIMXVRFNLMTB-UHFFFAOYSA-N",{"$nulls":3},"LMFA07010200","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA07010200",null,186.161979944,"NONYL ACETATE","InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3","GJQIMXVRFNLMTB-UHFFFAOYSA-N","InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3","GJQIMXVRFNLMTB-UHFFFAOYSA-N",0,1,0,8918,"http://pubchem.ncbi.nlm.nih.gov/compound/8918","chebi///lipidmaps///hmdb","NONYL ACETATE///Acetic acid, nonyl ester///n-Nonyl acetate///Nonanol acetate///n-Nonanyl acetate///Pelargonyl acetate///143-13-5///n-Nonyl ethanoate///Acetic acid n-nonyl ester///Acetate C-9///Nonyl ethanoate///1-Acetoxynonane///1-Nonyl acetate///Acetic Acid Nonyl Ester///UNII-M2SE618B1L///FEMA No. 2788///CHEBI:87511///EINECS 205-585-8///NSC 82356///SBB060586///AI3-11583///Acetic acid nonyl///Alpha-nonyl acetate///NONYLACETATE///Nonyl alcohol, acetate///ACMC-1BVPN///AC1L1RYA///DSSTox_CID_27123///DSSTox_RID_82130///DSSTox_GSID_47123///KSC488S7R///SCHEMBL115437///W278807_ALDRICH///AC1Q678T///M2SE618B1L///Nonyl alcohol, acetate (6CI)///CHEMBL2228457///CTK3I8978///GJQIMXVRFNLMTB-UHFFFAOYSA-N///NSC82356///ZINC1631228///Tox21_302536///5905AF///ANW-20744///AR-1K7947///LMFA07010200///NSC-82356///AKOS009031530///LS-2990///MCULE-7712513310///NCGC00256685-01///AN-23254///CAS-143-13-5///KB-79533///LP003057///A0041///FT-0621754///FT-0637161///ST50409411///I14-18231///I14-56880",null,12308,"AN2","WaterND",-21729.26001,8841.78104438,-2.45756594751,0.0492819817399,"209.1652@4.60",0.156254054757,4.6]
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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,43065,"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.","C14H19N3S",{"$nulls":3},"InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3","HNJJXZKZRAWDPF-UHFFFAOYSA-N",null,"C11114","http://www.genome.jp/dbget-bin/www_bget?C11114",{"$nulls":3},261.129968608,"methapyrilene","InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3","HNJJXZKZRAWDPF-UHFFFAOYSA-N","InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3","HNJJXZKZRAWDPF-UHFFFAOYSA-N",0,1,0,4098,"http://pubchem.ncbi.nlm.nih.gov/compound/4098","chebi///wikidata///gnps","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,8268,"AN2","WaterND",-106629.738297,35057.7358554,-3.0415466286,0.0227576099955,"279.1590@8.45",0.0936340648545,8.45]
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[279,6.7042271,1810001.5,23.33,"('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')","[(57.070941925048828, 152285.5), (58.074275970458984, 2541.151123046875), (58.323467254638672, 2423.16259765625), (67.054985046386719, 4478.70361328125), (69.070724487304688, 1976.580078125), (71.086112976074219, 2075.949462890625), (80.948715209960938, 3287.844482421875), (81.070648193359375, 10125.6240234375), (93.070594787597656, 2787.301025390625), (95.049644470214844, 8385.9541015625), (95.086250305175781, 11367.5), (109.10193634033203, 2939.9521484375), (120.39726257324219, 2367.47607421875), (121.53604888916016, 2088.1103515625), (123.11717224121094, 4382.16357421875), (137.06048583984375, 5411.67529296875), (149.02381896972656, 996279.0625), (150.02690124511719, 29552.779296875), (167.03456115722656, 18840.544921875), (174.90155029296875, 3932.718505859375), (190.05075073242188, 2678.721435546875), (192.91201782226562, 18075.615234375), (201.04641723632812, 2911.62109375), (205.0867919921875, 18497.287109375), (210.923095703125, 5273.287109375), (213.92373657226562, 4200.53369140625), (214.92405700683594, 3524.415283203125), (215.92778015136719, 14977.533203125), (219.05807495117188, 15745.291015625), (224.94132995605469, 2303.0810546875), (233.93853759765625, 9708.01953125), (238.07380676269531, 7973.6318359375), (238.57652282714844, 2228.00927734375), (258.65139770507812, 2318.557861328125), (279.09423828125, 82446.25)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NCSRSZJMEGATGP-OANVXVOSSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0135275872172,"NCSRSZJMEGATGP-OANVXVOSSA-N",79440,"CHEBI:70483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70483","An alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with heptan-2-ol. It has been isolated from the leaves of Piper sanguineispicum.","C16H22O4",{"$nulls":3},"InChI=1S/C16H22O4/c1-3-4-5-6-12(2)20-16(19)10-8-13-7-9-14(17)15(18)11-13/h7-12,17-18H,3-6H2,1-2H3/b10-8+/t12-/m0/s1","NCSRSZJMEGATGP-OANVXVOSSA-N",{"$nulls":6},278.151809184,"CHEBI:70483","InChI=1S/C16H22O4/c1-3-4-5-6-12(2)20-16(19)10-8-13-7-9-14(17)15(18)11-13/h7-12,17-18H,3-6H2,1-2H3","NCSRSZJMEGATGP-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-4-5-6-12(2)20-16(19)10-8-13-7-9-14(17)15(18)11-13/h7-12,17-18H,3-6H2,1-2H3/b10-8+/t12-/m0/s1","NCSRSZJMEGATGP-OANVXVOSSA-N",0,1,0,50901245,"http://pubchem.ncbi.nlm.nih.gov/compound/50901245","chebi","CHEBI:70483///(S)-1'-Methylhexyl Caffeate///CHEMBL1641897///(2S)-heptan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate///3,4-Dihydroxy-trans-cinnamic acid (1S)-1-methylhexyl ester",null,79440,"CHEBI:70483","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70483","An alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with heptan-2-ol. It has been isolated from the leaves of Piper sanguineispicum.","C16H22O4",{"$nulls":3},"InChI=1S/C16H22O4/c1-3-4-5-6-12(2)20-16(19)10-8-13-7-9-14(17)15(18)11-13/h7-12,17-18H,3-6H2,1-2H3/b10-8+/t12-/m0/s1","NCSRSZJMEGATGP-OANVXVOSSA-N",{"$nulls":6},278.151809184,"CHEBI:70483","InChI=1S/C16H22O4/c1-3-4-5-6-12(2)20-16(19)10-8-13-7-9-14(17)15(18)11-13/h7-12,17-18H,3-6H2,1-2H3","NCSRSZJMEGATGP-UHFFFAOYSA-N","InChI=1S/C16H22O4/c1-3-4-5-6-12(2)20-16(19)10-8-13-7-9-14(17)15(18)11-13/h7-12,17-18H,3-6H2,1-2H3/b10-8+/t12-/m0/s1","NCSRSZJMEGATGP-OANVXVOSSA-N",0,1,0,50901245,"http://pubchem.ncbi.nlm.nih.gov/compound/50901245","chebi","CHEBI:70483///(S)-1'-Methylhexyl Caffeate///CHEMBL1641897///(2S)-heptan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate///3,4-Dihydroxy-trans-cinnamic acid (1S)-1-methylhexyl ester",null,7019,"AN2","WaterND",-309265.158185,87309.0464379,-3.5421891637,0.0121865858036,"278.5527@2.95",0.0623619226101,2.95]
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The parent of the class of phylloquinones.","C31H46O2","HMDB15157///HMDB04198","http://www.hmdb.ca/metabolites/HMDB15157///http://www.hmdb.ca/metabolites/HMDB04198",null,"InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1","MBWXNTAXLNYFJB-NKFFZRIASA-N",null,"C02059","http://www.genome.jp/dbget-bin/www_bget?C02059","LMPR02030028","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR02030028",null,450.349780712,"phytonadione","InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3","MBWXNTAXLNYFJB-UHFFFAOYSA-N","InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1","MBWXNTAXLNYFJB-NKFFZRIASA-N",0,1,0,5284607,"http://pubchem.ncbi.nlm.nih.gov/compound/5284607","lipidmaps///wikidata///chebi///hmdb","phytonadione///VITAMIN K1///Phylloquinone///84-80-0///Phytomenadione///3-Phytylmenadione///Konakion///Phyllochinon///Phytylmenadione///Mephyton///alpha-Phylloquinone///Aquamephyton///Kinadion///Monodion///Synthex P///Mono-Kay///Combinal K1///Kativ N///2-Methyl-3-phytyl-1,4-naphthoquinone///K-Ject///Antihemorrhagic vitamin///Aqua-Mephytin///UNII-S5Z3U87QHF///S5Z3U87QHF///Fitomenadiona///Fitomenadione///Phytomenadionum///CHEBI:18067///MBWXNTAXLNYFJB-NKFFZRIASA-N///Vitamin-?K1///2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione///VITAMIN K///Vitamin-?K1(20)///DSSTox_CID_3472///2-Methyl-3-phytyl-1,4-naphthochinon///DSSTox_RID_77041///DSSTox_GSID_23472///a-Phylloquinone///Phylloquinone (8CI)///2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione///CAS-84-80-0///Vitamin K1 (generic)///11104-38-4///2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione///Phythyl-menadion (GERMAN)///2', 3'-trans-Vitamin K1///Aqua-Mephyton///EINECS 234-330-3///VitaminK1///2-Methyl-3-phytyl-1,4-napthoquinone",null,72836,"CHEBI:18067","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18067","A member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones.","C31H46O2","HMDB15157///HMDB04198","http://www.hmdb.ca/metabolites/HMDB15157///http://www.hmdb.ca/metabolites/HMDB04198",null,"InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1","MBWXNTAXLNYFJB-NKFFZRIASA-N",null,"C02059","http://www.genome.jp/dbget-bin/www_bget?C02059","LMPR02030028","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR02030028",null,450.349780712,"phytonadione","InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3","MBWXNTAXLNYFJB-UHFFFAOYSA-N","InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1","MBWXNTAXLNYFJB-NKFFZRIASA-N",0,1,0,5284607,"http://pubchem.ncbi.nlm.nih.gov/compound/5284607","lipidmaps///wikidata///chebi///hmdb","phytonadione///VITAMIN K1///Phylloquinone///84-80-0///Phytomenadione///3-Phytylmenadione///Konakion///Phyllochinon///Phytylmenadione///Mephyton///alpha-Phylloquinone///Aquamephyton///Kinadion///Monodion///Synthex P///Mono-Kay///Combinal K1///Kativ N///2-Methyl-3-phytyl-1,4-naphthoquinone///K-Ject///Antihemorrhagic vitamin///Aqua-Mephytin///UNII-S5Z3U87QHF///S5Z3U87QHF///Fitomenadiona///Fitomenadione///Phytomenadionum///CHEBI:18067///MBWXNTAXLNYFJB-NKFFZRIASA-N///Vitamin-?K1///2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione///VITAMIN K///Vitamin-?K1(20)///DSSTox_CID_3472///2-Methyl-3-phytyl-1,4-naphthochinon///DSSTox_RID_77041///DSSTox_GSID_23472///a-Phylloquinone///Phylloquinone (8CI)///2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione///CAS-84-80-0///Vitamin K1 (generic)///11104-38-4///2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione///Phythyl-menadion (GERMAN)///2', 3'-trans-Vitamin K1///Aqua-Mephyton///EINECS 234-330-3///VitaminK1///2-Methyl-3-phytyl-1,4-napthoquinone",null,8598,"AN2","WaterND",-189292.29105,56320.5123993,-3.3609831123,0.0152111148257,"468.3846@8.56",0.071858872876,8.56]
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3305.25048828125), (135.97024536132812, 14632.67578125), (136.03950500488281, 292776.0), (137.04360961914062, 6778.5361328125), (139.06263732910156, 5156.27294921875), (142.51210021972656, 3070.18994140625), (143.43772888183594, 3173.678466796875), (153.10231018066406, 26590.150390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BSIMZHVOQZIAOY-SCSAIBSYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0147400978168,"BSIMZHVOQZIAOY-SCSAIBSYSA-N",11785,"CHEBI:73943///CHEBI:615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73943///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:615","A carbapenemcarboxylic acid that is the 3-carboxy derivative of 2,3-didehydro-1-carbapenam.///A monocarboxylic acid anion that is the conjugate base of (5R)-carbapenem-3-carboxylic acid, obtained by deprotonation of the carboxy group.","C7H7NO3",{"$nulls":3},"InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1","BSIMZHVOQZIAOY-SCSAIBSYSA-N",null,"C06669","http://www.genome.jp/dbget-bin/www_bget?C06669",null,null,"CPD-9377",153.042593084,"Carbapenem-3-carboxylic acid","InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)","BSIMZHVOQZIAOY-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1","BSIMZHVOQZIAOY-SCSAIBSYSA-N",0,1,0,441133,"http://pubchem.ncbi.nlm.nih.gov/compound/441133","chebi///metacyc","Carbapenem-3-carboxylic acid///(5R)-Carbapenem-3-carboxylate///(5R)-Carbapenem-3-carboxylic acid///1-Carbapen-2-em-3-carboxylic acid///carbapenem///SQ 27860///CHEBI:615///UNII-GL970841YS///GL970841YS///78854-41-8///(5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid///2,3-didehydro-1-carbapenam-3-carboxylic acid///1-AZABICYCLO[3.2.0]HEPT-2-ENE-2-CARBOXYLIC ACID, 7-OXO-, (5R)-///(5R)-carbapen-2-em-3-carboxylate///(5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate///AC1L9ALU///1-carbapenem-3-carboxylic acid///SCHEMBL8106876///CHEMBL1240705///CHEBI:46633///CTK2H6148///BSIMZHVOQZIAOY-SCSAIBSYSA-N///ZINC896349///AK316020///C06669///(R)-7-Oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid///1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid, 7-oxo-, (5R)-",null,11785,"CHEBI:73943///CHEBI:615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73943///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:615","A carbapenemcarboxylic acid that is the 3-carboxy derivative of 2,3-didehydro-1-carbapenam.///A monocarboxylic acid anion that is the conjugate base of (5R)-carbapenem-3-carboxylic acid, obtained by deprotonation of the carboxy group.","C7H7NO3",{"$nulls":3},"InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1","BSIMZHVOQZIAOY-SCSAIBSYSA-N",null,"C06669","http://www.genome.jp/dbget-bin/www_bget?C06669",null,null,"CPD-9377",153.042593084,"Carbapenem-3-carboxylic acid","InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)","BSIMZHVOQZIAOY-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1","BSIMZHVOQZIAOY-SCSAIBSYSA-N",0,1,0,441133,"http://pubchem.ncbi.nlm.nih.gov/compound/441133","chebi///metacyc","Carbapenem-3-carboxylic acid///(5R)-Carbapenem-3-carboxylate///(5R)-Carbapenem-3-carboxylic acid///1-Carbapen-2-em-3-carboxylic acid///carbapenem///SQ 27860///CHEBI:615///UNII-GL970841YS///GL970841YS///78854-41-8///(5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid///2,3-didehydro-1-carbapenam-3-carboxylic acid///1-AZABICYCLO[3.2.0]HEPT-2-ENE-2-CARBOXYLIC ACID, 7-OXO-, (5R)-///(5R)-carbapen-2-em-3-carboxylate///(5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate///AC1L9ALU///1-carbapenem-3-carboxylic acid///SCHEMBL8106876///CHEMBL1240705///CHEBI:46633///CTK2H6148///BSIMZHVOQZIAOY-SCSAIBSYSA-N///ZINC896349///AK316020///C06669///(R)-7-Oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid///1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid, 7-oxo-, (5R)-",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,2.82]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.023735046386719, 3762.90576171875), (53.003086090087891, 14001.416015625), (53.039402008056641, 6264.60546875), (53.326416015625, 2487.84326171875), (54.805686950683594, 2280.067138671875), (55.654472351074219, 2779.300537109375), (55.935314178466797, 6206.3486328125), (56.965686798095703, 2936.144775390625), (57.034385681152344, 3311.116455078125), (65.039497375488281, 101816.7578125), (66.034568786621094, 5916.3359375), (66.042594909667969, 2976.822265625), (66.077972412109375, 3146.727783203125), (67.054931640625, 3688.70751953125), (67.935516357421875, 3900.899658203125), (68.013870239257812, 4207.10546875), (68.943550109863281, 5934.56689453125), (68.997840881347656, 4042.6708984375), (69.070541381835938, 3740.852783203125), (70.942489624023438, 5280.47607421875), (70.958602905273438, 7208.8623046875), (71.94110107421875, 153582.875), (71.952560424804688, 18772.455078125), (72.937957763671875, 488302.78125), (78.034645080566406, 32413.47265625), (80.013252258300781, 2745.9228515625), (80.050117492675781, 21665.78515625), (80.99603271484375, 3302.34130859375), (81.03369140625, 3297.85205078125), (83.0611572265625, 3974.088134765625), (84.081375122070312, 12596.1123046875), (84.863845825195312, 2933.6669921875), (86.097061157226562, 72374.0), (89.0025634765625, 65306.15234375), (89.502967834472656, 13749.4052734375), (89.951423645019531, 16464.923828125), (90.001419067382812, 31291.87109375), (90.948326110839844, 156189.46875), (91.000869750976562, 3229.69091796875), (91.054893493652344, 2927.858154296875), (92.050102233886719, 82005.84375), (93.021629333496094, 48298.453125), (93.070602416992188, 6812.48779296875), (95.013359069824219, 78295.09375), (95.049812316894531, 3896.68310546875), (95.086044311523438, 5655.0009765625), (97.040023803710938, 5074.431640625), (98.007781982421875, 71020.703125), (98.508674621582031, 5656.19140625), (99.006584167480469, 28481.744140625), (100.51036071777344, 32929.24609375), (101.01105499267578, 7683.40576171875), (101.50916290283203, 23464.509765625), (106.77903747558594, 2940.656982421875), (107.01296997070312, 4233.23291015625), (107.08577728271484, 6308.02783203125), (108.04485321044922, 69204.9609375), (108.95867919921875, 18736.72265625), (109.05268096923828, 19634.146484375), (109.51534271240234, 16432.103515625), (111.03163909912109, 4375.3330078125), (111.04436492919922, 13236.2724609375), (111.05575561523438, 12571.046875), (112.96720886230469, 47078.65625), (113.01665496826172, 3441.799560546875), (113.07095336914062, 3809.79150390625), (113.96411895751953, 262589.21875), (117.96019744873047, 23294.166015625), (118.96764373779297, 4844.22998046875), (119.95769500732422, 5817.86181640625), (126.05535125732422, 40727.89453125), (127.12310028076172, 6092.42578125), (130.97773742675781, 20543.390625), (131.97444152832031, 134083.171875), (132.01812744140625, 3305.25048828125), (135.97024536132812, 14632.67578125), (136.03950500488281, 292776.0), (137.04360961914062, 6778.5361328125), (139.06263732910156, 5156.27294921875), (142.51210021972656, 3070.18994140625), (143.43772888183594, 3173.678466796875), (153.10231018066406, 26590.150390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HSMJRIUFXFAZSY-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00208244951814,"HSMJRIUFXFAZSY-UHFFFAOYSA-N",44296,"CHEBI:25296","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25296",null,"CH4N4O4",{"$nulls":3},"InChI=1S/CH4N4O4/c6-4(7)2-1-3-5(8)9/h2-3H,1H2","HSMJRIUFXFAZSY-UHFFFAOYSA-N",{"$nulls":6},136.023254608,"Methylene dinitramine","InChI=1S/CH4N4O4/c6-4(7)2-1-3-5(8)9/h2-3H,1H2","HSMJRIUFXFAZSY-UHFFFAOYSA-N","InChI=1S/CH4N4O4/c6-4(7)2-1-3-5(8)9/h2-3H,1H2","HSMJRIUFXFAZSY-UHFFFAOYSA-N",0,1,0,26524,"http://pubchem.ncbi.nlm.nih.gov/compound/26524","chebi","Methylene dinitramine///MEDINA///N,N'-Dinitromethanediamine///Methylenedinitramine///MEDINA (explosive)///METHANEDIAMINE, N,N'-DINITRO-///BRN 1812518///ST50984124///AC1L1BBF///N-(nitramidomethyl)nitramide///nitro[(nitroamino)methyl]amine///SCHEMBL5031995///CHEBI:25296///METHANEDIAMINE,N,N'-DINITRO-///ZINC64622599///AKOS024356358///MCULE-6229773971///LS-90018///OR219229///4-01-00-03059 (Beilstein Handbook Reference)///InChI=1/CH4N4O4/c6-4(7)2-1-3-5(8)9/h2-3H,1H",null,44296,"CHEBI:25296","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25296",null,"CH4N4O4",{"$nulls":3},"InChI=1S/CH4N4O4/c6-4(7)2-1-3-5(8)9/h2-3H,1H2","HSMJRIUFXFAZSY-UHFFFAOYSA-N",{"$nulls":6},136.023254608,"Methylene dinitramine","InChI=1S/CH4N4O4/c6-4(7)2-1-3-5(8)9/h2-3H,1H2","HSMJRIUFXFAZSY-UHFFFAOYSA-N","InChI=1S/CH4N4O4/c6-4(7)2-1-3-5(8)9/h2-3H,1H2","HSMJRIUFXFAZSY-UHFFFAOYSA-N",0,1,0,26524,"http://pubchem.ncbi.nlm.nih.gov/compound/26524","chebi","Methylene dinitramine///MEDINA///N,N'-Dinitromethanediamine///Methylenedinitramine///MEDINA (explosive)///METHANEDIAMINE, N,N'-DINITRO-///BRN 1812518///ST50984124///AC1L1BBF///N-(nitramidomethyl)nitramide///nitro[(nitroamino)methyl]amine///SCHEMBL5031995///CHEBI:25296///METHANEDIAMINE,N,N'-DINITRO-///ZINC64622599///AKOS024356358///MCULE-6229773971///LS-90018///OR219229///4-01-00-03059 (Beilstein Handbook Reference)///InChI=1/CH4N4O4/c6-4(7)2-1-3-5(8)9/h2-3H,1H",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,2.82]
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[154,2.8525845,7027676.5,23.33,"('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')","[(52.90692138671875, 3368.768310546875), (53.003082275390625, 3955.548828125), (53.039440155029297, 6695.54296875), (53.288467407226562, 3394.790283203125), (53.941841125488281, 3564.65966796875), (56.881790161132812, 3834.86279296875), (65.036163330078125, 4685.4775390625), (65.039512634277344, 121039.875), (71.941169738769531, 42874.89453125), (71.94439697265625, 5051.29345703125), (71.952606201171875, 5754.77880859375), (72.938018798828125, 152936.40625), (76.189903259277344, 4517.13916015625), (78.034713745117188, 33101.63671875), (80.05035400390625, 44473.72265625), (81.070442199707031, 5104.328125), (84.0814208984375, 18336.71875), (86.097206115722656, 39393.31640625), (89.002647399902344, 7770.76904296875), (89.951705932617188, 5136.4453125), (90.948509216308594, 49191.8671875), (92.050178527832031, 190570.171875), (93.021484375, 44075.875), (95.013481140136719, 106729.609375), (95.049766540527344, 19726.2890625), (100.51055145263672, 17437.66015625), (101.01171875, 4873.42578125), (101.50916290283203, 18108.294921875), (108.04500579833984, 125620.984375), (109.02951049804688, 4399.60205078125), (109.05297088623047, 5889.658203125), (109.51575469970703, 5414.0126953125), (110.03684234619141, 21297.189453125), (111.03218078613281, 5949.22802734375), (111.04474639892578, 8164.05859375), (111.05551910400391, 6517.9560546875), (112.96707153320312, 32132.619140625), (113.96426391601562, 271985.71875), (125.06002807617188, 37853.8203125), (126.05561065673828, 90259.640625), (126.06401062011719, 10098.66015625), (131.97459411621094, 89099.0390625), (136.03964233398438, 822956.6875), (137.0430908203125, 25004.34765625), (153.05496215820312, 20151.146484375), (153.10276794433594, 48854.94921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZGXJTSGNIOSYLO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.55742267817e-06,"d":"6.56E-06"},"ZGXJTSGNIOSYLO-UHFFFAOYSA-N",153844,"CHEBI:17549///CHEBI:356416///CHEBI:12109","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17549///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:356416///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:12109","The zwitterion formed from 5-aminolevulinic acid by transfer of a proton from the carboxy group to the amino group.  It is the major species present at physiological pH.///The simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group.","C5H9NO3","HMDB01149","http://www.hmdb.ca/metabolites/HMDB01149",null,"InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)","ZGXJTSGNIOSYLO-UHFFFAOYSA-N",null,"C00430","http://www.genome.jp/dbget-bin/www_bget?C00430","LMFA01100055","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01100055","5-AMINO-LEVULINATE",131.058243148,"Aminolevulinic acid","InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)","ZGXJTSGNIOSYLO-UHFFFAOYSA-N","InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)","ZGXJTSGNIOSYLO-UHFFFAOYSA-N",0,1,0,137,"http://pubchem.ncbi.nlm.nih.gov/compound/137","metacyc///chebi///msmls///wikidata///hmdb///lipidmaps","Aminolevulinic acid///5-Aminolevulinic acid///5-Amino-4-oxopentanoic acid///106-60-5///5-Aminolevulinate///delta-aminolevulinic acid///Aminolevulinate///Aladerm///Kerastick///5-Amino-4-oxovaleric acid///Pentanoic acid, 5-amino-4-oxo-///5-amino-levulinate///5-amino-levulinic acid///5-Aminolaevulinate///5-amino-4-oxo-pentanoic acid///Aminolevulinic///5-Amino-4-oxopentanoate///CHEMBL601///Levulinic acid, 5-amino-///delta-ALA///Amino-levulinic acid///delta-aminolevulinate///CCRIS 8958///UNII-88755TAZ87///CHEBI:17549///5-Aminolaevulinic acid///Spectrum_001582///SpecPlus_000858///Spectrum2_001662///Spectrum3_001654///Spectrum4_000618///Spectrum5_001505///EINECS 203-414-1///5-amino-4-oxo-Pentanoate///5-ALA///BSPBio_003407///KBioGR_001176///KBioSS_002062///BIDD:GT0260///DivK1c_006954///4-oxo-5-amino-pentanoic acid///SPBio_001843///MLS001333097///MLS001333098///AC1L18K9///5-aminolevulinicacidhydrochloride///KBio1_001898///KBio2_002062///KBio2_004630///KBio2_007198",null,153844,"CHEBI:17549///CHEBI:356416///CHEBI:12109","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17549///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:356416///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:12109","The zwitterion formed from 5-aminolevulinic acid by transfer of a proton from the carboxy group to the amino group.  It is the major species present at physiological pH.///The simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group.","C5H9NO3","HMDB01149","http://www.hmdb.ca/metabolites/HMDB01149",null,"InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)","ZGXJTSGNIOSYLO-UHFFFAOYSA-N",null,"C00430","http://www.genome.jp/dbget-bin/www_bget?C00430","LMFA01100055","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01100055","5-AMINO-LEVULINATE",131.058243148,"Aminolevulinic acid","InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)","ZGXJTSGNIOSYLO-UHFFFAOYSA-N","InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)","ZGXJTSGNIOSYLO-UHFFFAOYSA-N",0,1,0,137,"http://pubchem.ncbi.nlm.nih.gov/compound/137","metacyc///chebi///msmls///wikidata///hmdb///lipidmaps","Aminolevulinic acid///5-Aminolevulinic acid///5-Amino-4-oxopentanoic acid///106-60-5///5-Aminolevulinate///delta-aminolevulinic acid///Aminolevulinate///Aladerm///Kerastick///5-Amino-4-oxovaleric acid///Pentanoic acid, 5-amino-4-oxo-///5-amino-levulinate///5-amino-levulinic acid///5-Aminolaevulinate///5-amino-4-oxo-pentanoic acid///Aminolevulinic///5-Amino-4-oxopentanoate///CHEMBL601///Levulinic acid, 5-amino-///delta-ALA///Amino-levulinic acid///delta-aminolevulinate///CCRIS 8958///UNII-88755TAZ87///CHEBI:17549///5-Aminolaevulinic acid///Spectrum_001582///SpecPlus_000858///Spectrum2_001662///Spectrum3_001654///Spectrum4_000618///Spectrum5_001505///EINECS 203-414-1///5-amino-4-oxo-Pentanoate///5-ALA///BSPBio_003407///KBioGR_001176///KBioSS_002062///BIDD:GT0260///DivK1c_006954///4-oxo-5-amino-pentanoic acid///SPBio_001843///MLS001333097///MLS001333098///AC1L18K9///5-aminolevulinicacidhydrochloride///KBio1_001898///KBio2_002062///KBio2_004630///KBio2_007198",null,12634,"AN2","WaterND",-17768.552245,2556.59579852,-6.95008270578,0.000440238372509,"154.0977@1.98",0.00743428625577,1.98]
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'positive', 'positive', 'positive', 'positive')","[(51.941024780273438, 3302.873046875), (55.935447692871094, 328811.5), (56.935939788818359, 3785.3095703125), (65.039451599121094, 8546.0712890625), (67.05517578125, 3262.01025390625), (68.943618774414062, 4678.8173828125), (69.034286499023438, 8375.8203125), (69.070686340332031, 2104.204833984375), (70.029808044433594, 2523.980224609375), (70.562179565429688, 1880.107177734375), (70.949851989746094, 1682.125244140625), (71.930267333984375, 24186.87109375), (72.938034057617188, 104570.2890625), (73.945823669433594, 10507.279296875), (74.097282409667969, 2197.135009765625), (80.050384521484375, 2145.601318359375), (83.061332702636719, 3007.626953125), (83.765876770019531, 2008.04736328125), (83.930610656738281, 2660.280029296875), (84.081649780273438, 19646.212890625), (85.029014587402344, 2190.708740234375), (86.097305297851562, 34677.1171875), (88.848213195800781, 1994.75927734375), (89.940589904785156, 46242.8125), (90.948486328125, 155190.1875), (91.9490966796875, 2638.3076171875), (93.034347534179688, 3926.7724609375), (95.086334228515625, 2427.28857421875), (97.008644104003906, 19292.6875), (97.040443420410156, 12563.5498046875), (99.003868103027344, 8260.927734375), (102.94911956787109, 1944.1434326171875), (105.93538665771484, 69225.6953125), (106.94290924072266, 2400.578857421875), (106.99251556396484, 2420.208740234375), (107.95108795166016, 195205.421875), (108.95884704589844, 35712.19140625), (111.03214263916016, 35364.5625), (111.04433441162109, 20224.1640625), (111.05589294433594, 25215.828125), (112.03976440429688, 2829.55615234375), (112.04776763916016, 2277.88720703125), (112.05978393554688, 2721.297607421875), (113.96469879150391, 9288.9990234375), (117.93538665771484, 19298.82421875), (117.94575500488281, 2565.30419921875), (118.94315338134766, 16698.763671875), (119.95135498046875, 3305.294189453125), (123.94577026367188, 48044.625), (125.00295257568359, 10646.5966796875), (125.02371978759766, 3688.224609375), (125.06034851074219, 12142.9482421875), (125.09651947021484, 1979.4774169921875), (125.10741424560547, 2408.03955078125), (125.96147155761719, 256872.734375), (126.05542755126953, 211506.34375), (126.96249389648438, 2222.45361328125), (127.03907012939453, 2416.9404296875), (127.05843353271484, 2886.4609375), (128.95111083984375, 4199.80224609375), (131.95103454589844, 3057.7060546875), (135.94575500488281, 688527.9375), (136.03959655761719, 3682.933349609375), (136.94558715820312, 6517.5205078125), (136.95449829101562, 6535.6435546875), (139.06277465820312, 3917.741455078125), (140.04753112792969, 3528.054931640625), (149.9620361328125, 3804.130615234375), (153.03898620605469, 2164.5869140625), (153.05491638183594, 4823.1806640625), (153.09164428710938, 2798.718994140625), (153.10267639160156, 57593.83203125), (153.95631408691406, 447766.40625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BSIMZHVOQZIAOY-SCSAIBSYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0300369157126,"BSIMZHVOQZIAOY-SCSAIBSYSA-N",11785,"CHEBI:73943///CHEBI:615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73943///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:615","A carbapenemcarboxylic acid that is the 3-carboxy derivative of 2,3-didehydro-1-carbapenam.///A monocarboxylic acid anion that is the conjugate base of (5R)-carbapenem-3-carboxylic acid, obtained by deprotonation of the carboxy group.","C7H7NO3",{"$nulls":3},"InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1","BSIMZHVOQZIAOY-SCSAIBSYSA-N",null,"C06669","http://www.genome.jp/dbget-bin/www_bget?C06669",null,null,"CPD-9377",153.042593084,"Carbapenem-3-carboxylic acid","InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)","BSIMZHVOQZIAOY-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1","BSIMZHVOQZIAOY-SCSAIBSYSA-N",0,1,0,441133,"http://pubchem.ncbi.nlm.nih.gov/compound/441133","chebi///metacyc","Carbapenem-3-carboxylic acid///(5R)-Carbapenem-3-carboxylate///(5R)-Carbapenem-3-carboxylic acid///1-Carbapen-2-em-3-carboxylic acid///carbapenem///SQ 27860///CHEBI:615///UNII-GL970841YS///GL970841YS///78854-41-8///(5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid///2,3-didehydro-1-carbapenam-3-carboxylic acid///1-AZABICYCLO[3.2.0]HEPT-2-ENE-2-CARBOXYLIC ACID, 7-OXO-, (5R)-///(5R)-carbapen-2-em-3-carboxylate///(5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate///AC1L9ALU///1-carbapenem-3-carboxylic acid///SCHEMBL8106876///CHEMBL1240705///CHEBI:46633///CTK2H6148///BSIMZHVOQZIAOY-SCSAIBSYSA-N///ZINC896349///AK316020///C06669///(R)-7-Oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid///1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid, 7-oxo-, (5R)-",null,11785,"CHEBI:73943///CHEBI:615","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73943///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:615","A carbapenemcarboxylic acid that is the 3-carboxy derivative of 2,3-didehydro-1-carbapenam.///A monocarboxylic acid anion that is the conjugate base of (5R)-carbapenem-3-carboxylic acid, obtained by deprotonation of the carboxy group.","C7H7NO3",{"$nulls":3},"InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1","BSIMZHVOQZIAOY-SCSAIBSYSA-N",null,"C06669","http://www.genome.jp/dbget-bin/www_bget?C06669",null,null,"CPD-9377",153.042593084,"Carbapenem-3-carboxylic acid","InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)","BSIMZHVOQZIAOY-UHFFFAOYSA-N","InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1","BSIMZHVOQZIAOY-SCSAIBSYSA-N",0,1,0,441133,"http://pubchem.ncbi.nlm.nih.gov/compound/441133","chebi///metacyc","Carbapenem-3-carboxylic acid///(5R)-Carbapenem-3-carboxylate///(5R)-Carbapenem-3-carboxylic acid///1-Carbapen-2-em-3-carboxylic acid///carbapenem///SQ 27860///CHEBI:615///UNII-GL970841YS///GL970841YS///78854-41-8///(5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid///2,3-didehydro-1-carbapenam-3-carboxylic acid///1-AZABICYCLO[3.2.0]HEPT-2-ENE-2-CARBOXYLIC ACID, 7-OXO-, (5R)-///(5R)-carbapen-2-em-3-carboxylate///(5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate///AC1L9ALU///1-carbapenem-3-carboxylic acid///SCHEMBL8106876///CHEMBL1240705///CHEBI:46633///CTK2H6148///BSIMZHVOQZIAOY-SCSAIBSYSA-N///ZINC896349///AK316020///C06669///(R)-7-Oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid///1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid, 7-oxo-, (5R)-",null,1828,"AN2","WaterND",-5005070.58075,1535790.80678,-3.25895334095,0.017271433141,"154.0501@2.82",0.0778324142172,2.82]
[164,2.2743631,23131048,43.33,"('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')","[(52.660160064697266, 10551.544921875), (53.03955078125, 87700.1015625), (55.01873779296875, 12181.146484375), (57.980682373046875, 9127.650390625), (62.770038604736328, 9058.80859375), (63.865207672119141, 8537.42578125), (65.039505004882812, 220225.890625), (68.013877868652344, 56149.00390625), (68.997734069824219, 17561.4921875), (79.018692016601562, 10791.6640625), (80.050277709960938, 83810.921875), (81.034278869628906, 1163105.625), (82.037406921386719, 16637.53515625), (90.034317016601562, 65131.09765625), (91.054611206054688, 17163.873046875), (92.0499267578125, 20248.1875), (93.034080505371094, 22943.029296875), (96.42913818359375, 9464.126953125), (100.02489471435547, 13256.736328125), (108.04492950439453, 516441.03125), (109.02888488769531, 501232.1875), (111.04456329345703, 89791.578125), (113.03340148925781, 12658.7041015625), (114.6424560546875, 10805.03125), (118.06536865234375, 25913.357421875), (118.96735382080078, 14390.4140625), (119.04927825927734, 22174.23046875), (127.03921508789062, 398068.15625), (136.03956604003906, 6326060.0), (137.04295349121094, 225054.71875), (147.0440673828125, 41854.87890625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RYVNIFSIEDRLSJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00288156282843,"RYVNIFSIEDRLSJ-UHFFFAOYSA-N",111080,"CHEBI:76792","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76792","A nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a hydroxymethyl group.","C5H7N3O2",{"$nulls":3},"InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)","RYVNIFSIEDRLSJ-UHFFFAOYSA-N",{"$nulls":5},"CPD-15531",141.053826464,"5-Hydroxymethylcytosine","InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)","RYVNIFSIEDRLSJ-UHFFFAOYSA-N","InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)","RYVNIFSIEDRLSJ-UHFFFAOYSA-N",0,1,0,70751,"http://pubchem.ncbi.nlm.nih.gov/compound/70751","chebi///wikidata///metacyc","5-Hydroxymethylcytosine///1123-95-1///4-amino-5-(hydroxymethyl)pyrimidin-2-ol///4-Amino-5-(hydroxymethyl)-2(1H)-pyrimidinone///5-HYDROXYMETHYL CYTOSINE///6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one///AC1L2ERY///AC1Q6C9B///SCHEMBL26506///CHEBI:76792///CTK4A7808///CTK8A3196///ZINC399529///NSC27368///ANW-46087///BBL003341///NSC 27368///NSC-27368///SBB071695///STK803144///ZINC00399529///AKOS005266249///AKOS006229006///AKOS015854852///4-Amino-5-hydroxymethylpyrimidin-2-ol///MCULE-8583103564///AJ-21742///AK-44309///AN-48625///CJ-03746///HE011980///HE245419///KB-36418///QC-10213///ST095765///ZB012797///AB0093244///DB-007057///ST2412043///TR-002424///4-Amino-2-hydroxy-5-hydroxymethylpyrimidine///4-Amino-5-hydroxymethyl-2(1H)-pyrimidinone///4CH-001478///FT-0084724///FT-0633369///ST50554161///X9007///4-amino-5-(hydroxymethyl)pyrimidin-2(1H)-one///2(1H)-Pyrimidinone,6-amino-5-(hydroxymethyl)-///2(1H)-Pyrimidinone, 4-amino-5-(hydroxymethyl)-",null,111080,"CHEBI:76792","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76792","A nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a hydroxymethyl group.","C5H7N3O2",{"$nulls":3},"InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)","RYVNIFSIEDRLSJ-UHFFFAOYSA-N",{"$nulls":5},"CPD-15531",141.053826464,"5-Hydroxymethylcytosine","InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)","RYVNIFSIEDRLSJ-UHFFFAOYSA-N","InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)","RYVNIFSIEDRLSJ-UHFFFAOYSA-N",0,1,0,70751,"http://pubchem.ncbi.nlm.nih.gov/compound/70751","chebi///wikidata///metacyc","5-Hydroxymethylcytosine///1123-95-1///4-amino-5-(hydroxymethyl)pyrimidin-2-ol///4-Amino-5-(hydroxymethyl)-2(1H)-pyrimidinone///5-HYDROXYMETHYL CYTOSINE///6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one///AC1L2ERY///AC1Q6C9B///SCHEMBL26506///CHEBI:76792///CTK4A7808///CTK8A3196///ZINC399529///NSC27368///ANW-46087///BBL003341///NSC 27368///NSC-27368///SBB071695///STK803144///ZINC00399529///AKOS005266249///AKOS006229006///AKOS015854852///4-Amino-5-hydroxymethylpyrimidin-2-ol///MCULE-8583103564///AJ-21742///AK-44309///AN-48625///CJ-03746///HE011980///HE245419///KB-36418///QC-10213///ST095765///ZB012797///AB0093244///DB-007057///ST2412043///TR-002424///4-Amino-2-hydroxy-5-hydroxymethylpyrimidine///4-Amino-5-hydroxymethyl-2(1H)-pyrimidinone///4CH-001478///FT-0084724///FT-0633369///ST50554161///X9007///4-amino-5-(hydroxymethyl)pyrimidin-2(1H)-one///2(1H)-Pyrimidinone,6-amino-5-(hydroxymethyl)-///2(1H)-Pyrimidinone, 4-amino-5-(hydroxymethyl)-",null,4608,"AN2","WaterND",-592658.1568,223155.750366,-2.65580499641,0.0377348287554,"164.0342@2.93",0.130042000205,2.93]
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10067.2548828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PWKSKIMOESPYIA-SCSAIBSYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0067885315554,"PWKSKIMOESPYIA-SCSAIBSYSA-N",97264,{"$nulls":3},"C5H9NO3S",{"$nulls":3},"InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m1/s1","PWKSKIMOESPYIA-SCSAIBSYSA-N",{"$nulls":6},163.030314148,"N-Acetyl-D-cysteine","InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)","PWKSKIMOESPYIA-UHFFFAOYSA-N","InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m1/s1","PWKSKIMOESPYIA-SCSAIBSYSA-N",0,1,0,94364,"http://pubchem.ncbi.nlm.nih.gov/compound/94364","msmls","N-Acetyl-D-cysteine///26117-28-2///D-Cysteine, N-acetyl-///(2S)-2-acetamido-3-sulfanylpropanoic acid///(S)-2-Acetamido-3-mercaptopropanoic 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acid///MFCD00004880///n-acetyl-(s)-cysteine///Spectrum_000024///(S)-N-acetyl-cysteine///Lopac-A-7250///AC1L3S2L///AC1Q5R1Q///KBioSS_000384///DivK1c_000530///CHEMBL507900///SCHEMBL1384791///CTK1A3007///HMS501K12///KBio1_000530///KBio2_000384///KBio2_002952///KBio2_005520///NINDS_000530///PWKSKIMOESPYIA-SCSAIBSYSA-N///HMS1920A11///HMS2091G11///Pharmakon1600-01500105///ZINC388237///EINECS 247-470-5///AR-1K5742///NSC755856///AKOS006275410///CS19200///NSC-755856///VZ33047///IDI1_000530///NCGC00015086-01///NCGC00015086-02///NCGC00094578-01///NCGC00094578-02///AK323171///AM004088///SC-68544",null,4608,"AN2","WaterND",-592658.1568,223155.750366,-2.65580499641,0.0377348287554,"164.0342@2.93",0.130042000205,2.93]
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(138.05502319335938, 5225460.0), (138.52304077148438, 59405.3359375), (141.02517700195312, 37702.62109375), (141.0545654296875, 951705.6875), (147.04354858398438, 45499.39453125), (150.01869201660156, 3083963.25), (151.02647399902344, 12411400.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BMLMGCPTLHPWPY-REOHCLBHSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.8679409923e-06,"d":"9.87E-06"},"BMLMGCPTLHPWPY-REOHCLBHSA-N",10378,"CHEBI:125673","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:125673",null,"C4H5NO3S",{"$nulls":3},"InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1","BMLMGCPTLHPWPY-REOHCLBHSA-N",{"$nulls":6},146.99901402,"Procysteine","InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)","BMLMGCPTLHPWPY-UHFFFAOYSA-N","InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1","BMLMGCPTLHPWPY-REOHCLBHSA-N",0,1,0,72390,"http://pubchem.ncbi.nlm.nih.gov/compound/72390","chebi","Procysteine///19771-63-2///otca///(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid///(R)-2-Oxothiazolidine-4-carboxylic acid///L-2-Oxothiazolidine-4-carboxylic acid///(R)-(-)-2-Oxothiazolidine-4-carboxylic acid///CCRIS 7672///CHEMBL442218///Oxothiazolidine carboxylate, L-///UNII-X7063P804E///4-Thiazolidinecarboxylic acid, 2-oxo-, (4R)-///L-2-Oxothiazolidine-4-carboxylate///2-Oxothiazolidine-4-carboxylate, L-///4-Thiazolidinecarboxylic acid, 2-oxo-, (R)- [CAS]///L-2-Oxo-4-thiazolidinecarboxylic acid///BRN 4179169///(R)-2-Oxo-4-thiazolidinecarboxylic acid///ST075445///(4R)-2-oxothiazolidine-4-carboxylic acid///4-Thiazolidinecarboxylic acid, 2-oxo-, L-///L-(-)-2-Oxothiazolidine-4-carboxylic acid///4-Thiazolidinecarboxylic acid, 2-oxo-, (R)-///SMR000449326///Koprosteine///(-)-2-Oxo-4-thiazolidinecarboxylic acid///AC1L2HZG///OTC & TNF///AC1Q6HV4///AC1Q71BS///C4H5NO3S///MLS000758239///MLS001424019///O6254_SIGMA///SCHEMBL352387///SCHEMBL14671318///CTK0H5230///BMLMGCPTLHPWPY-REOHCLBHSA-N///HMS2051K09///163675-62-5///ZINC3787577///7290AH///AR-1K9272///BDBM50357221///L-2-Thiazolidione-4-carboxylic acid///SBB004097///2-oxo-4-thiazolidine carboxylic acid///L-2-Thiazolidinone-4-carboxylic Acid///AKOS001282090///CCG-100780///MCULE-9439896780///NC00030///NE11141///X7063P804E///(4R)-2-oxothiazolidine4-carboxylic acid///(4R)-2-oxothiazolidin-4-carboxylic acid///AJ-45615///AK-30315///CPD000449326///HE021718///HE316505///L-2-THIAZOLIDI-4-CARBOXYLIC ACID///SAM001247016///(4R)-2-oxo-4-thiazolidinecarboxylic acid///LS-151203///ST24035380///EN300-24554///(R)-(-)-2-oxo-thiazolidine-4-carboxylic acid///4-Thiazolidinecarboxylicacid, 2-oxo-, (4R)-///A813933///I14-9614///J-501467///T5584006///(4R)-2-oxidanylidene-1,3-thiazolidine-4-carboxylic acid///L-2-Oxothiazolidine-4-carboxylic acid & Tumor necrosis factor///4-Thiazolidinecarboxylic acid, 2-oxo-, (4R)- & Tumor necrosis factor",null,10378,"CHEBI:125673","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:125673",null,"C4H5NO3S",{"$nulls":3},"InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1","BMLMGCPTLHPWPY-REOHCLBHSA-N",{"$nulls":6},146.99901402,"Procysteine","InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)","BMLMGCPTLHPWPY-UHFFFAOYSA-N","InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1","BMLMGCPTLHPWPY-REOHCLBHSA-N",0,1,0,72390,"http://pubchem.ncbi.nlm.nih.gov/compound/72390","chebi","Procysteine///19771-63-2///otca///(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid///(R)-2-Oxothiazolidine-4-carboxylic acid///L-2-Oxothiazolidine-4-carboxylic acid///(R)-(-)-2-Oxothiazolidine-4-carboxylic acid///CCRIS 7672///CHEMBL442218///Oxothiazolidine carboxylate, L-///UNII-X7063P804E///4-Thiazolidinecarboxylic acid, 2-oxo-, (4R)-///L-2-Oxothiazolidine-4-carboxylate///2-Oxothiazolidine-4-carboxylate, L-///4-Thiazolidinecarboxylic acid, 2-oxo-, (R)- [CAS]///L-2-Oxo-4-thiazolidinecarboxylic acid///BRN 4179169///(R)-2-Oxo-4-thiazolidinecarboxylic acid///ST075445///(4R)-2-oxothiazolidine-4-carboxylic acid///4-Thiazolidinecarboxylic acid, 2-oxo-, L-///L-(-)-2-Oxothiazolidine-4-carboxylic acid///4-Thiazolidinecarboxylic acid, 2-oxo-, (R)-///SMR000449326///Koprosteine///(-)-2-Oxo-4-thiazolidinecarboxylic acid///AC1L2HZG///OTC & TNF///AC1Q6HV4///AC1Q71BS///C4H5NO3S///MLS000758239///MLS001424019///O6254_SIGMA///SCHEMBL352387///SCHEMBL14671318///CTK0H5230///BMLMGCPTLHPWPY-REOHCLBHSA-N///HMS2051K09///163675-62-5///ZINC3787577///7290AH///AR-1K9272///BDBM50357221///L-2-Thiazolidione-4-carboxylic acid///SBB004097///2-oxo-4-thiazolidine carboxylic acid///L-2-Thiazolidinone-4-carboxylic Acid///AKOS001282090///CCG-100780///MCULE-9439896780///NC00030///NE11141///X7063P804E///(4R)-2-oxothiazolidine4-carboxylic acid///(4R)-2-oxothiazolidin-4-carboxylic acid///AJ-45615///AK-30315///CPD000449326///HE021718///HE316505///L-2-THIAZOLIDI-4-CARBOXYLIC ACID///SAM001247016///(4R)-2-oxo-4-thiazolidinecarboxylic acid///LS-151203///ST24035380///EN300-24554///(R)-(-)-2-oxo-thiazolidine-4-carboxylic acid///4-Thiazolidinecarboxylicacid, 2-oxo-, (4R)-///A813933///I14-9614///J-501467///T5584006///(4R)-2-oxidanylidene-1,3-thiazolidine-4-carboxylic acid///L-2-Oxothiazolidine-4-carboxylic acid & Tumor necrosis factor///4-Thiazolidinecarboxylic acid, 2-oxo-, (4R)- & Tumor necrosis factor",null,8777,"AN2","WaterND",680043.429475,226774.607204,2.99876356467,0.0240465394803,"165.0423@2.53",0.0969654082785,2.53]
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respectively.","C6H10O4",{"$nulls":3},"InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)","ALFQPWXBAWHVDP-UHFFFAOYSA-N",null,"C06762","http://www.genome.jp/dbget-bin/www_bget?C06762","LMFA01050343","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050343",null,146.0579088,"4-Hydroxy-2-oxohexanoic acid","InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)","ALFQPWXBAWHVDP-UHFFFAOYSA-N","InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)","ALFQPWXBAWHVDP-UHFFFAOYSA-N",0,1,0,441164,"http://pubchem.ncbi.nlm.nih.gov/compound/441164","chebi///lipidmaps","4-Hydroxy-2-oxohexanoic acid///2-oxo-4-hydroxy-hexanoic acid///4-Hydroxy-2-oxohexanoate///C06762///AC1L9AO3///2-Oxo-4-hydroxycapronsaeure///4-hydroxy-2-oxocaproic acid///SCHEMBL2932369///CHEBI:27530///LMFA01050343///AKOS006384348",null,3380,"CHEBI:53800///CHEBI:27530","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53800///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27530","A hydroxy- and oxo- fatty acid comprising hexanoic acid substituted at C-2 and C-4 with oxo and hydroxy groups respectively.///A medium-chain fatty acid anion comprising hexanoate substituted at C-2 and C-4 with oxo and hydroxy groups respectively.","C6H10O4",{"$nulls":3},"InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)","ALFQPWXBAWHVDP-UHFFFAOYSA-N",null,"C06762","http://www.genome.jp/dbget-bin/www_bget?C06762","LMFA01050343","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050343",null,146.0579088,"4-Hydroxy-2-oxohexanoic acid","InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)","ALFQPWXBAWHVDP-UHFFFAOYSA-N","InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)","ALFQPWXBAWHVDP-UHFFFAOYSA-N",0,1,0,441164,"http://pubchem.ncbi.nlm.nih.gov/compound/441164","chebi///lipidmaps","4-Hydroxy-2-oxohexanoic acid///2-oxo-4-hydroxy-hexanoic acid///4-Hydroxy-2-oxohexanoate///C06762///AC1L9AO3///2-Oxo-4-hydroxycapronsaeure///4-hydroxy-2-oxocaproic 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0.00054857990946]",0.0259299448572,"YFTGOBNOJKXZJC-UHFFFAOYSA-N",147012,"CHEBI:20515///CHEBI:2003///CHEBI:16875","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20515///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2003///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16875","A dihydroxyindole that is indole-2-carboxylic acid substituted by hydroxy groups at positions 5 and 6.","C9H7NO4","HMDB01253","http://www.hmdb.ca/metabolites/HMDB01253",null,"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)","YFTGOBNOJKXZJC-UHFFFAOYSA-N",null,"C04185","http://www.genome.jp/dbget-bin/www_bget?C04185",null,null,"56-DIHYDROXYINDOLE-2-CARBOXYLATE",193.037507704,"5,6-Dihydroxy-1H-indole-2-carboxylic 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5,6-dihydroxy-///AC1L3ORB///AC1Q5UQ0///SCHEMBL49512///2-Carboxy-5,6-dihydroxyindole///5,6-Dihydroxy-2-carboxyindole///CTK1D7627///HMDB01253///YFTGOBNOJKXZJC-UHFFFAOYSA-N///ZINC901972///5,6-Dihydroxy-2-indolecarboxylate///5,6-Dihydroxy-2-indolylcarboxylate///ANW-67796///AR-1G6179///BDBM50420376///MFCD02181103///AKOS006279100///CS16586///AJ-24394///AK-82154///HE272221///5,6-dihydroxy-1H-indole-2-carboxylicacid///KB-123983///ST2405965///TC-156541///4CH-017168///FT-0660760///FT-0660770///FT-0667118///1H-Indole-2-carboxylicacid, 5,6-dihydroxy-///C04185",null,147012,"CHEBI:20515///CHEBI:2003///CHEBI:16875","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:20515///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2003///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16875","A dihydroxyindole that is indole-2-carboxylic acid substituted by hydroxy groups at positions 5 and 6.","C9H7NO4","HMDB01253","http://www.hmdb.ca/metabolites/HMDB01253",null,"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)","YFTGOBNOJKXZJC-UHFFFAOYSA-N",null,"C04185","http://www.genome.jp/dbget-bin/www_bget?C04185",null,null,"56-DIHYDROXYINDOLE-2-CARBOXYLATE",193.037507704,"5,6-Dihydroxy-1H-indole-2-carboxylic acid","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)","YFTGOBNOJKXZJC-UHFFFAOYSA-N","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)","YFTGOBNOJKXZJC-UHFFFAOYSA-N",0,1,0,119405,"http://pubchem.ncbi.nlm.nih.gov/compound/119405","chebi///wikidata///metacyc///hmdb","5,6-Dihydroxy-1H-indole-2-carboxylic acid///4790-08-3///5,6-dihydroxyindole-2-carboxylic acid///DHICA///DHI2C///5,6-Dhica///5,6-Dihydroxy-2-indolecarboxylic acid///5,6-dihydroxy-2-indolylcarboxylic acid///5,6-dihydroxyindole-2-carboxylate///CHEBI:2003///CHEMBL267855///1H-Indole-2-carboxylic acid, 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acid///203000-17-3",null,128143,"CHEBI:58782///CHEBI:49109","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58782///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49109","The D-enantiomer of dopachrome.///Conjugate base of D-dopachrome.","C9H7NO4",{"$nulls":3},"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m1/s1","VJNCICVKUHKIIV-ZCFIWIBFSA-N",null,"C15566","http://www.genome.jp/dbget-bin/www_bget?C15566",{"$nulls":3},193.037507704,"D-Dopachrome","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)","VJNCICVKUHKIIV-UHFFFAOYSA-N","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m1/s1","VJNCICVKUHKIIV-ZCFIWIBFSA-N",0,1,0,24771780,"http://pubchem.ncbi.nlm.nih.gov/compound/24771780","chebi","D-Dopachrome///(2R)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid///1H-Indole-2-carboxylic acid, 2,3,5,6-tetrahydro-5,6-dioxo-, 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acid///L-2,3,4,5-Tetrahydrodipicolinate///(S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylate///2,3,4,5-tetrahydrodipicolinate///AC1L98TV///L-Tetrahydrodipicolinic acid///CHEBI:864///SCHEMBL2899918///delta1-Piperidine-2,6-dicarboxylate///C03972",null,19297,"CHEBI:864///CHEBI:16845","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:864///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16845","The (2S)-stereoisomer of 2,3,4,5-tetrahydrodipicolinic acid.","C7H9NO4",{"$nulls":3},"InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1","CXMBCXQHOXUCEO-BYPYZUCNSA-N",null,"C03972","http://www.genome.jp/dbget-bin/www_bget?C03972",null,null,"DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE",171.053157768,"L-2,3,4,5-tetrahydrodipicolinic 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acid///1H-Indole-2-carboxylic acid, 2,3,5,6-tetrahydro-5,6-dioxo-, (2R)-///CHEBI:49109///CTK0J0603///HE268542///C15566///(2R)-5-Oxo-6-hydroxy-2,3-dihydro-5H-indole-2beta-carboxylic acid///203000-17-3",null,10901,"AN2","WaterND",-219999.971718,85362.1614968,-2.57725399474,0.0419239523357,"194.0798@2.73",0.139770498602,2.73]
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(182.04069519042969, 22004.34375), (196.0609130859375, 1004144.375)]","/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]",0.421744755088,"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,"AN2","WaterND",-1134467.74884,223366.506285,-5.07895193289,0.00226788261056,"197.0600@3.82",0.021218278195,3.82]
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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, 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[203,3.6543523,61083308,43.33,"('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')","[(56.468849182128906, 43236.30859375), (56.471271514892578, 68918.3984375), (59.061161041259766, 282368.625), (60.045166015625, 59878.7578125), (70.723533630371094, 34142.359375), (74.905067443847656, 38627.5078125), (75.242485046386719, 42008.08203125), (77.539817810058594, 36393.453125), (86.060653686523438, 238525.125), (91.054916381835938, 221872.703125), (103.05471038818359, 407179.65625), (115.0546875, 368837.34375), (115.50194549560547, 39204.99609375), (117.05750274658203, 154780.203125), (117.06165313720703, 66302.765625), (117.0703125, 1825289.875), (118.07321166992188, 82956.5390625), (128.05021667480469, 40253.70703125), (132.08096313476562, 61967.4765625), (143.07337951660156, 1026236.1875), (143.08441162109375, 80012.8515625), (144.08102416992188, 32599026.0), (144.86248779296875, 46843.45703125), (145.06477355957031, 182218.375), (145.08444213867188, 2129440.0), (155.06060791015625, 98686.6953125), (161.107421875, 44805.26953125), (186.09170532226562, 573801.6875), (202.13417053222656, 246462.203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RNEPLBQKCJIWGX-XKSSXDPKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0148493183442,"RNEPLBQKCJIWGX-XKSSXDPKSA-N",192232,null,null,"No description","C10H18O4",{"$nulls":3},"InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3/t7-,8+,10-/m0/s1","RNEPLBQKCJIWGX-XKSSXDPKSA-N",{"$nulls":6},202.120509056,"Untitled","InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3","RNEPLBQKCJIWGX-UHFFFAOYSA-N","InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3/t7-,8+,10-/m0/s1","RNEPLBQKCJIWGX-XKSSXDPKSA-N",0,0,0,{"$nulls":5},192232,null,null,"No description","C10H18O4",{"$nulls":3},"InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3/t7-,8+,10-/m0/s1","RNEPLBQKCJIWGX-XKSSXDPKSA-N",{"$nulls":6},202.120509056,"Untitled","InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3","RNEPLBQKCJIWGX-UHFFFAOYSA-N","InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3/t7-,8+,10-/m0/s1","RNEPLBQKCJIWGX-XKSSXDPKSA-N",0,0,0,{"$nulls":5},11555,"AN2","WaterND",75575.002455,30719.9870139,2.46012481778,0.0491111519738,"203.1279@4.35",0.155913727289,4.35]
[203,3.3321678,20363584,43.33,"('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')","[(50.414813995361328, 8390.1611328125), (54.211650848388672, 9111.1298828125), (56.050315856933594, 8223.5458984375), (56.267627716064453, 15511.4208984375), (56.27001953125, 9841.33203125), (59.061351776123047, 153425.59375), (60.045204162597656, 12673.8505859375), (86.060745239257812, 23803.16796875), (91.054702758789062, 51375.78515625), (103.05470275878906, 127536.0859375), (105.07112884521484, 11908.6044921875), (115.054443359375, 129549.3359375), (117.05734252929688, 37502.4765625), (117.07029724121094, 640245.0625), (118.06597900390625, 27217.845703125), (118.07357788085938, 43817.171875), (128.04991149902344, 19695.154296875), (132.08114624023438, 21819.681640625), (143.07325744628906, 352630.59375), (144.08094787597656, 11215787.0), (145.06526184082031, 75681.015625), (145.08438110351562, 793317.3125), (146.06021118164062, 11685.775390625), (147.0443115234375, 41394.1328125), (149.41407775878906, 11026.431640625), (155.06045532226562, 46920.765625), (159.96170043945312, 11687.02734375), (161.10861206054688, 14541.7841796875), (168.08114624023438, 21548.3984375), (175.08615112304688, 13092.8974609375), (185.07073974609375, 22642.65625), (186.09136962890625, 198654.828125), (186.10659790039062, 13161.400390625), (202.13409423828125, 76475.3046875), (203.08175659179688, 52816.3203125), (203.10212707519531, 10719.7451171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LQZZZAFQKXTFKH-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.55543216217,"LQZZZAFQKXTFKH-UHFFFAOYSA-N",70098,"CHEBI:35435","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35435","An aminobiphenyl whose amino group is at C-4 and is hydroxylated at C-4'.","C12H11NO",{"$nulls":3},"InChI=1S/C12H11NO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H,13H2","LQZZZAFQKXTFKH-UHFFFAOYSA-N",{"$nulls":6},185.084063972,"4-Amino-4'-hydroxybiphenyl","InChI=1S/C12H11NO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H,13H2","LQZZZAFQKXTFKH-UHFFFAOYSA-N","InChI=1S/C12H11NO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H,13H2","LQZZZAFQKXTFKH-UHFFFAOYSA-N",0,1,0,14565,"http://pubchem.ncbi.nlm.nih.gov/compound/14565","chebi","4-Amino-4'-hydroxybiphenyl///1204-79-1///4'-aminobiphenyl-4-ol///4'-Amino-4-biphenylol///4-Amino-4'-hydroxybiphenol///4'-amino-[1,1'-biphenyl]-4-ol///4'-Amino-biphenyl-4-ol///4-Hydroxy-4'-aminobiphenyl///BRN 2086874///4-BIPHENYLOL, 4'-AMINO-///[1,1'-Biphenyl]-4-ol,4'-amino-///(1,1'-Biphenyl)-4-ol, 4'-amino-///[1,1'-Biphenyl]-4-ol, 4'-amino-///4-(4-aminophenyl)phenol///SCHEMBL523410///AC1L243R///CHEBI:35435///CTK4B1892///LQZZZAFQKXTFKH-UHFFFAOYSA-N///ZINC892937///ALBB-013708///0967AD///ZINC00892937///AKOS005145266///MCULE-6709777966///AK305596///BAS 03049428///KB-36391///LS-44456///OR009880///OR175190///ZB014957///AB0157848///DB-061751///FT-0683769///R3204///A24051///2-13-00-00420 (Beilstein Handbook Reference)///I14-30456",null,70098,"CHEBI:35435","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35435","An aminobiphenyl whose amino group is at C-4 and is hydroxylated at C-4'.","C12H11NO",{"$nulls":3},"InChI=1S/C12H11NO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H,13H2","LQZZZAFQKXTFKH-UHFFFAOYSA-N",{"$nulls":6},185.084063972,"4-Amino-4'-hydroxybiphenyl","InChI=1S/C12H11NO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H,13H2","LQZZZAFQKXTFKH-UHFFFAOYSA-N","InChI=1S/C12H11NO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H,13H2","LQZZZAFQKXTFKH-UHFFFAOYSA-N",0,1,0,14565,"http://pubchem.ncbi.nlm.nih.gov/compound/14565","chebi","4-Amino-4'-hydroxybiphenyl///1204-79-1///4'-aminobiphenyl-4-ol///4'-Amino-4-biphenylol///4-Amino-4'-hydroxybiphenol///4'-amino-[1,1'-biphenyl]-4-ol///4'-Amino-biphenyl-4-ol///4-Hydroxy-4'-aminobiphenyl///BRN 2086874///4-BIPHENYLOL, 4'-AMINO-///[1,1'-Biphenyl]-4-ol,4'-amino-///(1,1'-Biphenyl)-4-ol, 4'-amino-///[1,1'-Biphenyl]-4-ol, 4'-amino-///4-(4-aminophenyl)phenol///SCHEMBL523410///AC1L243R///CHEBI:35435///CTK4B1892///LQZZZAFQKXTFKH-UHFFFAOYSA-N///ZINC892937///ALBB-013708///0967AD///ZINC00892937///AKOS005145266///MCULE-6709777966///AK305596///BAS 03049428///KB-36391///LS-44456///OR009880///OR175190///ZB014957///AB0157848///DB-061751///FT-0683769///R3204///A24051///2-13-00-00420 (Beilstein Handbook Reference)///I14-30456",null,11555,"AN2","WaterND",75575.002455,30719.9870139,2.46012481778,0.0491111519738,"203.1279@4.35",0.155913727289,4.35]
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acid,5-[(carboxymethyl)amino]-5-oxo-",null,79214,{"$nulls":3},"C7H11NO5","HMDB00590","http://www.hmdb.ca/metabolites/HMDB00590",null,"InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)","NBLKTRLPZFCMJG-UHFFFAOYSA-N",{"$nulls":6},189.063722452,"Glutarylglycine","InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)","NBLKTRLPZFCMJG-UHFFFAOYSA-N","InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)","NBLKTRLPZFCMJG-UHFFFAOYSA-N",0,1,0,23592950,"http://pubchem.ncbi.nlm.nih.gov/compound/23592950","hmdb","Glutarylglycine///5-[(CARBOXYMETHYL)AMINO]-5-OXO-PENTANOIC ACID///17686-38-3///SCHEMBL11210916///CTK4D6343///HMDB00590///N-(carboxymethyl)-Glutaramic acid///ZINC12494118///AKOS010165254///4-[(carboxymethyl)carbamoyl]butanoic acid///LP060747///5-[(carboxymethyl)amino]-5-oxo-Pentanoate///4-(CARBOXYMETHYLCARBAMOYL)BUTANOIC ACID///Pentanoic acid,5-[(carboxymethyl)amino]-5-oxo-",null,7271,"AN2","WaterND",460302.089005,163319.211474,2.81841973672,0.0304173073854,"212.0555@3.96",0.112489995449,3.96]
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acid.","C9H9NO5",{"$nulls":3},"InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)","KJVDAGWOPCLJNY-UHFFFAOYSA-N",null,"C05654","http://www.genome.jp/dbget-bin/www_bget?C05654",{"$nulls":3},211.048072388,"5-(2'-Formylethyl)-4,6-dihydroxypicolinate","InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)","KJVDAGWOPCLJNY-UHFFFAOYSA-N","InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)","KJVDAGWOPCLJNY-UHFFFAOYSA-N",0,1,0,54675772,"http://pubchem.ncbi.nlm.nih.gov/compound/54675772","chebi","5-(2'-Formylethyl)-4,6-dihydroxypicolinate///5-(beta-Formylethyl)-4,6-dihydroxypicolinate///C05654///CHEBI:2010///4-hydroxy-6-oxo-5-(3-oxopropyl)-1H-pyridine-2-carboxylic acid///4-hydroxy-6-oxo-5-(3-oxopropyl)-1,6-dihydropyridine-2-carboxylic acid",null,61735,"CHEBI:2010///CHEBI:86003","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2010///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86003","A pyridinemonocarboxylic acid that is 1,6-dihydropyridine-2-carboxylic acid substituted by a hydroxy group at position 4, a 2'-formylethyl group at position 5 and an oxo group at position 6 respectively.///A pyridinemonocarboxylate that is the conjugate base of 5-(2'-formylethyl)-4,6-dihydroxypicolinic acid.","C9H9NO5",{"$nulls":3},"InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)","KJVDAGWOPCLJNY-UHFFFAOYSA-N",null,"C05654","http://www.genome.jp/dbget-bin/www_bget?C05654",{"$nulls":3},211.048072388,"5-(2'-Formylethyl)-4,6-dihydroxypicolinate","InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)","KJVDAGWOPCLJNY-UHFFFAOYSA-N","InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)","KJVDAGWOPCLJNY-UHFFFAOYSA-N",0,1,0,54675772,"http://pubchem.ncbi.nlm.nih.gov/compound/54675772","chebi","5-(2'-Formylethyl)-4,6-dihydroxypicolinate///5-(beta-Formylethyl)-4,6-dihydroxypicolinate///C05654///CHEBI:2010///4-hydroxy-6-oxo-5-(3-oxopropyl)-1H-pyridine-2-carboxylic acid///4-hydroxy-6-oxo-5-(3-oxopropyl)-1,6-dihydropyridine-2-carboxylic acid",null,391,"AN2","WaterND",-50970651.95,15260811.0904,-3.33997004799,0.0156122970868,"212.0556@2.89",0.0730873787287,2.89]
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It has both nitrate-like and ATP-sensitive potassium channel activator properties, and is used for the prevention and treatment of angina pectoris.","C8H9N3O4",{"$nulls":3},"InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)","LBHIOVVIQHSOQN-UHFFFAOYSA-N",null,"C13280","http://www.genome.jp/dbget-bin/www_bget?C13280",{"$nulls":3},211.059305768,"NICORANDIL","InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)","LBHIOVVIQHSOQN-UHFFFAOYSA-N","InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)","LBHIOVVIQHSOQN-UHFFFAOYSA-N",0,1,0,47528,"http://pubchem.ncbi.nlm.nih.gov/compound/47528","chebi///wikidata///gnps","NICORANDIL///65141-46-0///Ikorel///Adancor///Dancor///SG-75///Nicorandilum///SG 75///C8H9N3O4///Nikoran///Nitorubin///Aprior///Nicorandilum [INN-Latin]///PERISALOL///S1971_Selleck///AC1Q5PMV///3-Pyridinecarboxamide, N-(2-(nitroxy)ethyl)-///EINECS 265-514-1///AC1L2I8U///BRN 0481451///NCGC00025357-01///CPD000466365///ARONIS24318///Bio-0696///MLS000759488///MLS001424162///MLS002222323///CHEMBL284906///UNII-260456HAM0///CHEBI:31905///3-Pyridinecarboxamide, N-(2-(nitrooxy)ethyl)-///HMS2051N16///HMS2089L12///Nicorandil [USAN:BAN:INN:JAN]///ZINC01533102///AKOS001589705///AC-4690///NCGC00025357-02///RP-46417///SAM001246701///SMR000466365///LS-130673///TL8004616///N-[2-(Nitrooxy)ethyl]pyridine-3-carboxamide///N0837///C13280///D01810///DSSTox_CID_25692///DSSTox_RID_81064///DSSTox_GSID_45692///BRD-K97752965-001-01-6///I06-0032///N-[2-(NITROOXY)ETHYL]-3-PYRIDINECARBOXAMIDE///3-PYRIDINECARBOXAMIDE, N-[2-(NITROOXY)ETHYL]-///CAS-65141-46-0///N-[2-(nitrooxy)ethyl]-3-pyridylcarboxamide///Nicorandil Merck Brand///Nicorandil Aventis Brand///Merck Brand of Nicorandil///Ikorel, Dancor, Nikoran, Aprior, Nitorubin, Nicorandil///Aventis Brand of Nicorandil///Ikorelreg///SG75///Aventis Pharma Brand of Nicorandil///CID47528///ZYNICOR///Merck Lipha Sante Brand of Nicorandil///Rhone Poulenc Rorer Brand of Nicorandil///Rhone-Poulenc Rorer Brand of Nicorandil///Tocris-2147///D020108///SCHEMBL34547///MLS006010701///GTPL2411///Nicorandil (JP15/USAN/INN)///Nicorandil (JP16/USAN/INN)///LBHIOVVIQHSOQN-UHFFFAOYSA-N///HMS2095E14///HMS2232A06///HMS3268L19///HMS3371N18///HMS3393N16///N-(2-Nitrooxy-ethyl)-nicotinamide///HY-B0341///ZINC1533102///Tox21_110968///DAP001409///MFCD00186520///SBB080749///STL445540///AKOS015855406///AKOS025149378///Tox21_110968_1///260456HAM0///AB04467///CCG-101045///CS-2383///CS-O-30681///DB09220///HS-0049///MCULE-6145684901///NC00295///Nicorandil-Supplied by Selleck Chemicals///NCGC00025357-04///AN-11709///CJ-24272///H924///HE374715///AB0013362///AB2000397///FT-0602677///ST45054164///J10427///AB00639978-08///AB00639978-09///A834984///N-[2-(NITROXY)ETHYL]-3-PYRIDINECARBOXAMIDE///N-[2-(NITROXY)ETHYL]PYRIDINE-3-CARBOXAMIDE///F0005-2298///nitric acid 2-[[oxo(3-pyridinyl)methyl]amino]ethyl ester",null,66094,"CHEBI:31905","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31905","A pyrimidinecarboxamide that is nicotinamide in which one of the hydrogens attached to the carboxamide nitrogen is replaced by a 2-(nitrooxy)ethyl group. It has both nitrate-like and ATP-sensitive potassium channel activator properties, and is used for the prevention and treatment of angina pectoris.","C8H9N3O4",{"$nulls":3},"InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)","LBHIOVVIQHSOQN-UHFFFAOYSA-N",null,"C13280","http://www.genome.jp/dbget-bin/www_bget?C13280",{"$nulls":3},211.059305768,"NICORANDIL","InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)","LBHIOVVIQHSOQN-UHFFFAOYSA-N","InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)","LBHIOVVIQHSOQN-UHFFFAOYSA-N",0,1,0,47528,"http://pubchem.ncbi.nlm.nih.gov/compound/47528","chebi///wikidata///gnps","NICORANDIL///65141-46-0///Ikorel///Adancor///Dancor///SG-75///Nicorandilum///SG 75///C8H9N3O4///Nikoran///Nitorubin///Aprior///Nicorandilum [INN-Latin]///PERISALOL///S1971_Selleck///AC1Q5PMV///3-Pyridinecarboxamide, N-(2-(nitroxy)ethyl)-///EINECS 265-514-1///AC1L2I8U///BRN 0481451///NCGC00025357-01///CPD000466365///ARONIS24318///Bio-0696///MLS000759488///MLS001424162///MLS002222323///CHEMBL284906///UNII-260456HAM0///CHEBI:31905///3-Pyridinecarboxamide, N-(2-(nitrooxy)ethyl)-///HMS2051N16///HMS2089L12///Nicorandil [USAN:BAN:INN:JAN]///ZINC01533102///AKOS001589705///AC-4690///NCGC00025357-02///RP-46417///SAM001246701///SMR000466365///LS-130673///TL8004616///N-[2-(Nitrooxy)ethyl]pyridine-3-carboxamide///N0837///C13280///D01810///DSSTox_CID_25692///DSSTox_RID_81064///DSSTox_GSID_45692///BRD-K97752965-001-01-6///I06-0032///N-[2-(NITROOXY)ETHYL]-3-PYRIDINECARBOXAMIDE///3-PYRIDINECARBOXAMIDE, N-[2-(NITROOXY)ETHYL]-///CAS-65141-46-0///N-[2-(nitrooxy)ethyl]-3-pyridylcarboxamide///Nicorandil Merck Brand///Nicorandil Aventis Brand///Merck Brand of Nicorandil///Ikorel, Dancor, Nikoran, Aprior, Nitorubin, Nicorandil///Aventis Brand of Nicorandil///Ikorelreg///SG75///Aventis Pharma Brand of Nicorandil///CID47528///ZYNICOR///Merck Lipha Sante Brand of Nicorandil///Rhone Poulenc Rorer Brand of Nicorandil///Rhone-Poulenc Rorer Brand of Nicorandil///Tocris-2147///D020108///SCHEMBL34547///MLS006010701///GTPL2411///Nicorandil (JP15/USAN/INN)///Nicorandil (JP16/USAN/INN)///LBHIOVVIQHSOQN-UHFFFAOYSA-N///HMS2095E14///HMS2232A06///HMS3268L19///HMS3371N18///HMS3393N16///N-(2-Nitrooxy-ethyl)-nicotinamide///HY-B0341///ZINC1533102///Tox21_110968///DAP001409///MFCD00186520///SBB080749///STL445540///AKOS015855406///AKOS025149378///Tox21_110968_1///260456HAM0///AB04467///CCG-101045///CS-2383///CS-O-30681///DB09220///HS-0049///MCULE-6145684901///NC00295///Nicorandil-Supplied by Selleck Chemicals///NCGC00025357-04///AN-11709///CJ-24272///H924///HE374715///AB0013362///AB2000397///FT-0602677///ST45054164///J10427///AB00639978-08///AB00639978-09///A834984///N-[2-(NITROXY)ETHYL]-3-PYRIDINECARBOXAMIDE///N-[2-(NITROXY)ETHYL]PYRIDINE-3-CARBOXAMIDE///F0005-2298///nitric acid 2-[[oxo(3-pyridinyl)methyl]amino]ethyl ester",null,7271,"AN2","WaterND",460302.089005,163319.211474,2.81841973672,0.0304173073854,"212.0555@3.96",0.112489995449,3.96]
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0.00054857990946]",0.000636593268569,"WEKGHNWYEFXAQP-SYTVJDICSA-N",133346,"CHEBI:29513","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29513",null,"C7H11NO5",{"$nulls":3},"InChI=1S/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/t3-,5+,7-/m1/s1","WEKGHNWYEFXAQP-SYTVJDICSA-N",null,"C12109","http://www.genome.jp/dbget-bin/www_bget?C12109",null,null,"CPD-10229",189.063722452,"AminoDHQ","InChI=1S/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)","WEKGHNWYEFXAQP-UHFFFAOYSA-N","InChI=1S/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/t3-,5+,7-/m1/s1","WEKGHNWYEFXAQP-SYTVJDICSA-N",0,1,0,443628,"http://pubchem.ncbi.nlm.nih.gov/compound/443628","chebi///metacyc","AminoDHQ///5-Deoxy-5-amino-3-dehydroquinic acid///5-deoxy-5-amino-3-dehydroquinate///AC1L9EXE///C12109///CHEBI:29513///CPD-10229///(1R,3R,4S)-3-amino-1,4-dihydroxy-5-oxo-cyclohexanecarboxylic acid///(1R,3R,4S)-3-amino-1,4-dihydroxy-5-oxocyclohexane-1-carboxylic acid",null,133346,"CHEBI:29513","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29513",null,"C7H11NO5",{"$nulls":3},"InChI=1S/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/t3-,5+,7-/m1/s1","WEKGHNWYEFXAQP-SYTVJDICSA-N",null,"C12109","http://www.genome.jp/dbget-bin/www_bget?C12109",null,null,"CPD-10229",189.063722452,"AminoDHQ","InChI=1S/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)","WEKGHNWYEFXAQP-UHFFFAOYSA-N","InChI=1S/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/t3-,5+,7-/m1/s1","WEKGHNWYEFXAQP-SYTVJDICSA-N",0,1,0,443628,"http://pubchem.ncbi.nlm.nih.gov/compound/443628","chebi///metacyc","AminoDHQ///5-Deoxy-5-amino-3-dehydroquinic acid///5-deoxy-5-amino-3-dehydroquinate///AC1L9EXE///C12109///CHEBI:29513///CPD-10229///(1R,3R,4S)-3-amino-1,4-dihydroxy-5-oxo-cyclohexanecarboxylic acid///(1R,3R,4S)-3-amino-1,4-dihydroxy-5-oxocyclohexane-1-carboxylic acid",null,391,"AN2","WaterND",-50970651.95,15260811.0904,-3.33997004799,0.0156122970868,"212.0556@2.89",0.0730873787287,2.89]
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0.00054857990946]",0.113840252461,"YWRFBISQAMHSIX-YFKPBYRVSA-N",151125,{"$nulls":3},"C9H9NO5","HMDB11639","http://www.hmdb.ca/metabolites/HMDB11639",null,"InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)/t5-/m0/s1","YWRFBISQAMHSIX-YFKPBYRVSA-N",{"$nulls":6},211.048072388,"topaquinone","InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)","YWRFBISQAMHSIX-UHFFFAOYSA-N","InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)/t5-/m0/s1","YWRFBISQAMHSIX-YFKPBYRVSA-N",0,1,0,123871,"http://pubchem.ncbi.nlm.nih.gov/compound/123871","hmdb","topaquinone///Topa quinone///6-hydroxydopa quinone///2,4,5-trihydroxyphenylalanine quinone///6-Hydroxydopaquinone///3-(6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)-l-alanine///(2S)-2-amino-3-(6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid///64192-68-3///66225-59-0///o-Topaquinone///5-(2-CARBOXY-2-AMINOETHYL)-2-HYDROXY-1,4-BENZOQUINONE///5-(2-CARBOXY-2-AMINOETHYL)-4-HYDROXY-1,2-BENZOQUINONE///AC1L3XGD///AC1Q6BVC///TPQ///SCHEMBL1781673///CHEBI:36076///CTK8D5808///HMDB11639///6-Hydroxyphenylalanine-3,4-dione///AR-1E7221///ZINC100034181///DB04334///(S)-a-amino-6-hydroxy-3,4-dioxo-1,5-Cyclohexadiene-1-propanoate///a-amino-6-hydroxy-3,4-dioxo-(aS)-1,5-Cyclohexadiene-1-propanoate///(S)-a-amino-6-hydroxy-3,4-dioxo-1,5-Cyclohexadiene-1-propanoic acid///(S)-alpha-amino-4-hydroxy-3,6-dioxo-1,4-cyclohexadiene-1-propanoic acid///(S)-alpha-amino-6-hydroxy-3,4-dioxo-1,5-Cyclohexadiene-1-propanoate///(S)-alpha-amino-6-hydroxy-3,4-dioxo-1,5-Cyclohexadiene-1-propanoic acid///a-amino-6-hydroxy-3,4-dioxo-(aS)-1,5-Cyclohexadiene-1-propanoic acid///alpha-amino-6-hydroxy-3,4-dioxo-(aS)-1,5-Cyclohexadiene-1-propanoate///alpha-amino-6-hydroxy-3,4-dioxo-(aS)-1,5-Cyclohexadiene-1-propanoic acid///(2S)-2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid///1,4-Cyclohexadiene-1-propanoic acid, alpha-amino-4-hydroxy-3,6-dioxo-, (S)-///135791-48-9",null,151125,{"$nulls":3},"C9H9NO5","HMDB11639","http://www.hmdb.ca/metabolites/HMDB11639",null,"InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)/t5-/m0/s1","YWRFBISQAMHSIX-YFKPBYRVSA-N",{"$nulls":6},211.048072388,"topaquinone","InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)","YWRFBISQAMHSIX-UHFFFAOYSA-N","InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)/t5-/m0/s1","YWRFBISQAMHSIX-YFKPBYRVSA-N",0,1,0,123871,"http://pubchem.ncbi.nlm.nih.gov/compound/123871","hmdb","topaquinone///Topa quinone///6-hydroxydopa quinone///2,4,5-trihydroxyphenylalanine quinone///6-Hydroxydopaquinone///3-(6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)-l-alanine///(2S)-2-amino-3-(6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid///64192-68-3///66225-59-0///o-Topaquinone///5-(2-CARBOXY-2-AMINOETHYL)-2-HYDROXY-1,4-BENZOQUINONE///5-(2-CARBOXY-2-AMINOETHYL)-4-HYDROXY-1,2-BENZOQUINONE///AC1L3XGD///AC1Q6BVC///TPQ///SCHEMBL1781673///CHEBI:36076///CTK8D5808///HMDB11639///6-Hydroxyphenylalanine-3,4-dione///AR-1E7221///ZINC100034181///DB04334///(S)-a-amino-6-hydroxy-3,4-dioxo-1,5-Cyclohexadiene-1-propanoate///a-amino-6-hydroxy-3,4-dioxo-(aS)-1,5-Cyclohexadiene-1-propanoate///(S)-a-amino-6-hydroxy-3,4-dioxo-1,5-Cyclohexadiene-1-propanoic acid///(S)-alpha-amino-4-hydroxy-3,6-dioxo-1,4-cyclohexadiene-1-propanoic acid///(S)-alpha-amino-6-hydroxy-3,4-dioxo-1,5-Cyclohexadiene-1-propanoate///(S)-alpha-amino-6-hydroxy-3,4-dioxo-1,5-Cyclohexadiene-1-propanoic acid///a-amino-6-hydroxy-3,4-dioxo-(aS)-1,5-Cyclohexadiene-1-propanoic acid///alpha-amino-6-hydroxy-3,4-dioxo-(aS)-1,5-Cyclohexadiene-1-propanoate///alpha-amino-6-hydroxy-3,4-dioxo-(aS)-1,5-Cyclohexadiene-1-propanoic acid///(2S)-2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid///1,4-Cyclohexadiene-1-propanoic acid, alpha-amino-4-hydroxy-3,6-dioxo-, (S)-///135791-48-9",null,391,"AN2","WaterND",-50970651.95,15260811.0904,-3.33997004799,0.0156122970868,"212.0556@2.89",0.0730873787287,2.89]
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acid.","C9H9NO5",{"$nulls":3},"InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)","KJVDAGWOPCLJNY-UHFFFAOYSA-N",null,"C05654","http://www.genome.jp/dbget-bin/www_bget?C05654",{"$nulls":3},211.048072388,"5-(2'-Formylethyl)-4,6-dihydroxypicolinate","InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)","KJVDAGWOPCLJNY-UHFFFAOYSA-N","InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)","KJVDAGWOPCLJNY-UHFFFAOYSA-N",0,1,0,54675772,"http://pubchem.ncbi.nlm.nih.gov/compound/54675772","chebi","5-(2'-Formylethyl)-4,6-dihydroxypicolinate///5-(beta-Formylethyl)-4,6-dihydroxypicolinate///C05654///CHEBI:2010///4-hydroxy-6-oxo-5-(3-oxopropyl)-1H-pyridine-2-carboxylic acid///4-hydroxy-6-oxo-5-(3-oxopropyl)-1,6-dihydropyridine-2-carboxylic acid",null,61735,"CHEBI:2010///CHEBI:86003","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2010///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86003","A pyridinemonocarboxylic acid that is 1,6-dihydropyridine-2-carboxylic acid substituted by a hydroxy group at position 4, a 2'-formylethyl group at position 5 and an oxo group at position 6 respectively.///A pyridinemonocarboxylate that is the conjugate base of 5-(2'-formylethyl)-4,6-dihydroxypicolinic acid.","C9H9NO5",{"$nulls":3},"InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)","KJVDAGWOPCLJNY-UHFFFAOYSA-N",null,"C05654","http://www.genome.jp/dbget-bin/www_bget?C05654",{"$nulls":3},211.048072388,"5-(2'-Formylethyl)-4,6-dihydroxypicolinate","InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)","KJVDAGWOPCLJNY-UHFFFAOYSA-N","InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)","KJVDAGWOPCLJNY-UHFFFAOYSA-N",0,1,0,54675772,"http://pubchem.ncbi.nlm.nih.gov/compound/54675772","chebi","5-(2'-Formylethyl)-4,6-dihydroxypicolinate///5-(beta-Formylethyl)-4,6-dihydroxypicolinate///C05654///CHEBI:2010///4-hydroxy-6-oxo-5-(3-oxopropyl)-1H-pyridine-2-carboxylic acid///4-hydroxy-6-oxo-5-(3-oxopropyl)-1,6-dihydropyridine-2-carboxylic acid",null,5468,"AN2","WaterND",-621716.457575,208197.629713,-2.98618412914,0.0244404338663,"212.0376@3.60",0.0979466673811,3.6]
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acid.","C11H11NO2","HMDB02302","http://www.hmdb.ca/metabolites/HMDB02302",null,"InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)","GOLXRNDWAUTYKT-UHFFFAOYSA-N",{"$nulls":5},"INDOLE-PROPIONATE",189.078978592,"3-Indolepropionic acid","InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)","GOLXRNDWAUTYKT-UHFFFAOYSA-N","InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)","GOLXRNDWAUTYKT-UHFFFAOYSA-N",0,1,0,3744,"http://pubchem.ncbi.nlm.nih.gov/compound/3744","chebi///wikidata///metacyc///hmdb","3-Indolepropionic acid///830-96-6///Indole-3-propionic acid///3-(1H-Indol-3-yl)propanoic acid///1H-Indole-3-propanoic acid///Indolepropionic acid///3-(3-Indolyl)propanoic acid///3-(3-Indolyl)propionic acid///1H-INDOLE-3-PROPIONIC ACID///IPA (auxin)///Indolylpropionic Acid///3-(2-Carboxyethyl)-1H-indole///3-(3-Indole)propionic acid///Oxigon///beta-(3-Indolyl)propionic acid///b-Indolepropionate///3-(1H-Indol-3-yl)propionic acid///3-Indolepropionate///1H-Indole-3-proponoic acid///beta-Indolepropionate///3-Indolepropionicacid///3-(Indol-3-yl)propionic acid///beta-Indolylpropionate///b-Indolepropionic acid///b-Indole-3-propionate///1H-Indole-3-propionate///beta-Indolepropionic acid///NSC 3252///b-(3-Indolyl)propionate///beta-Indole-3-propionate///NSC 47831///3-(3-Indolyl)propanoate///3-(3-Indolyl)propionate///b-Indole-3-propionic acid///UNII-JF49U1Q7KN///beta-(3-Indolyl)propionate///.beta.-Indolepropionic acid///b-(3-Indolyl)propionic acid///beta-Indole-3-propionic acid///CCRIS 4424///3-(1H-Indol-3-yl)propionate///.beta.-Indole-3-propionic acid///CHEBI:43580///GOLXRNDWAUTYKT-UHFFFAOYSA-N///.beta.-(3-Indolyl)propionic acid///EINECS 212-600-1///3-(1H-indol-3-yl)-propionic acid///BRN 0147733///.beta.-Indolylpropionate///AI3-17433///3-indol-3-ylpropanoic acid///indole-3-propanoic acid///4ejl///Indole-3-propionic///3-indolpropionic acid///Acid, 7///PubChem16937///3-Indole propionic acid///AC1Q5VXF///Maybridge1_002431///ACMC-209pr8///AC1L1GM5///JF49U1Q7KN///Oprea1_071255///KSC448I1H///57410_ALDRICH///BIDD:GT0788///DivK1c_001183///SCHEMBL195405///220027_ALDRICH///3-(3-indolyl)-propionic acid///3-(Indol-3-yl)propanoic acid///AC1Q759G///CHEMBL207225///GTPL4709///OX-1///SCHEMBL1767754///ZINC7700///57400_FLUKA///57400_SIGMA///57410_FLUKA///BDBM31879///CTK3E8413///HMDB02302///HMS548G11///NSC3252///BB_NC-0425///beta-N-INDOLE PROPIONIC ACID///HMS3604I20///ACT07008///NSC-3252///NSC47831///ANW-37650///AR-1C3694///BBL001406///MFCD00005660///NSC-47831///SBB000276///STK247053///3-(1H-Indol-3-yl)propanoic acid #///AKOS000120911///CCG-115418///DB02758///FS-3158///MCULE-4395981703///RP03656///SDCCGMLS-0065895.P001///TRA0081409///CDS1_000143///AC-10570///AJ-08307///AK-45554///AN-47751///BP-21044///BR-45554///HE002126///HE376197///KB-27601///LS-83368///SY015400///VP-20629///DB-011207///TR-030823///AM20060737///I0032///ST24028553///ST45158860///A15833///I-4000///M-4816///AB01333057-02///ETHYL, 1-CARBOXY-2-(1H-INDOL-3-YL)-///5-22-03-00114 (Beilstein Handbook Reference)///I01-2964///J-650104///F0849-0388///InChI=1/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14",null,36743,"CHEBI:43580///CHEBI:82916","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43580///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82916","An  indol-3-yl carboxylic acid that is  propionic acid substituted by a 1H-indol-3-yl group at position 3.///A monocarboxylic acid anion that is the conjugate base of 3-(1H-indol-3-yl)propanoic acid.","C11H11NO2","HMDB02302","http://www.hmdb.ca/metabolites/HMDB02302",null,"InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)","GOLXRNDWAUTYKT-UHFFFAOYSA-N",{"$nulls":5},"INDOLE-PROPIONATE",189.078978592,"3-Indolepropionic acid","InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)","GOLXRNDWAUTYKT-UHFFFAOYSA-N","InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)","GOLXRNDWAUTYKT-UHFFFAOYSA-N",0,1,0,3744,"http://pubchem.ncbi.nlm.nih.gov/compound/3744","chebi///wikidata///metacyc///hmdb","3-Indolepropionic acid///830-96-6///Indole-3-propionic acid///3-(1H-Indol-3-yl)propanoic acid///1H-Indole-3-propanoic acid///Indolepropionic acid///3-(3-Indolyl)propanoic acid///3-(3-Indolyl)propionic acid///1H-INDOLE-3-PROPIONIC ACID///IPA (auxin)///Indolylpropionic Acid///3-(2-Carboxyethyl)-1H-indole///3-(3-Indole)propionic acid///Oxigon///beta-(3-Indolyl)propionic acid///b-Indolepropionate///3-(1H-Indol-3-yl)propionic acid///3-Indolepropionate///1H-Indole-3-proponoic acid///beta-Indolepropionate///3-Indolepropionicacid///3-(Indol-3-yl)propionic acid///beta-Indolylpropionate///b-Indolepropionic acid///b-Indole-3-propionate///1H-Indole-3-propionate///beta-Indolepropionic acid///NSC 3252///b-(3-Indolyl)propionate///beta-Indole-3-propionate///NSC 47831///3-(3-Indolyl)propanoate///3-(3-Indolyl)propionate///b-Indole-3-propionic acid///UNII-JF49U1Q7KN///beta-(3-Indolyl)propionate///.beta.-Indolepropionic acid///b-(3-Indolyl)propionic acid///beta-Indole-3-propionic acid///CCRIS 4424///3-(1H-Indol-3-yl)propionate///.beta.-Indole-3-propionic acid///CHEBI:43580///GOLXRNDWAUTYKT-UHFFFAOYSA-N///.beta.-(3-Indolyl)propionic acid///EINECS 212-600-1///3-(1H-indol-3-yl)-propionic acid///BRN 0147733///.beta.-Indolylpropionate///AI3-17433///3-indol-3-ylpropanoic acid///indole-3-propanoic acid///4ejl///Indole-3-propionic///3-indolpropionic acid///Acid, 7///PubChem16937///3-Indole propionic acid///AC1Q5VXF///Maybridge1_002431///ACMC-209pr8///AC1L1GM5///JF49U1Q7KN///Oprea1_071255///KSC448I1H///57410_ALDRICH///BIDD:GT0788///DivK1c_001183///SCHEMBL195405///220027_ALDRICH///3-(3-indolyl)-propionic acid///3-(Indol-3-yl)propanoic acid///AC1Q759G///CHEMBL207225///GTPL4709///OX-1///SCHEMBL1767754///ZINC7700///57400_FLUKA///57400_SIGMA///57410_FLUKA///BDBM31879///CTK3E8413///HMDB02302///HMS548G11///NSC3252///BB_NC-0425///beta-N-INDOLE PROPIONIC ACID///HMS3604I20///ACT07008///NSC-3252///NSC47831///ANW-37650///AR-1C3694///BBL001406///MFCD00005660///NSC-47831///SBB000276///STK247053///3-(1H-Indol-3-yl)propanoic acid 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(93.028984069824219, 5950.80517578125), (97.029136657714844, 14208.5478515625), (98.976005554199219, 582126.5625), (109.02854156494141, 6726.6826171875), (110.97563171386719, 34195.91015625), (116.98635101318359, 242213.4375), (117.96377563476562, 5993.1279296875), (128.98619079589844, 37572.78515625), (130.45893859863281, 6214.5498046875), (130.57707214355469, 7787.77294921875), (134.99673461914062, 68439.2109375), (136.03965759277344, 366323.78125), (137.04313659667969, 31837.083984375), (137.06001281738281, 13289.2958984375), (146.99647521972656, 37339.35546875), (149.05978393554688, 44216.5859375), (158.996826171875, 918106.375), (160.00027465820312, 41333.58203125), (161.01199340820312, 8128.951171875), (161.5150146484375, 24515.75390625), (164.03451538085938, 2022318.5), (165.03810119628906, 165824.625), (167.07078552246094, 72896.546875), (168.07429504394531, 26459.55078125), (170.52098083496094, 46002.19921875), (170.99679565429688, 40102.86328125), (177.00735473632812, 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0.00054857990946]",0.0112254696285,"UHBIKXOBLZWFKM-UHFFFAOYSA-N",120967,"CHEBI:109435","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:109435",null,"C10H7NO3",{"$nulls":3},"InChI=1S/C10H7NO3/c12-8-3-1-2-6-4-5-7(10(13)14)11-9(6)8/h1-5,12H,(H,13,14)","UHBIKXOBLZWFKM-UHFFFAOYSA-N",{"$nulls":6},189.042593084,"8-hydroxyquinoline-2-carboxylic acid","InChI=1S/C10H7NO3/c12-8-3-1-2-6-4-5-7(10(13)14)11-9(6)8/h1-5,12H,(H,13,14)","UHBIKXOBLZWFKM-UHFFFAOYSA-N","InChI=1S/C10H7NO3/c12-8-3-1-2-6-4-5-7(10(13)14)11-9(6)8/h1-5,12H,(H,13,14)","UHBIKXOBLZWFKM-UHFFFAOYSA-N",0,1,0,74079,"http://pubchem.ncbi.nlm.nih.gov/compound/74079","chebi///wikidata","8-hydroxyquinoline-2-carboxylic acid///1571-30-8///8-Hydroxyquinaldic acid///Quinaldic acid, 8-hydroxy-///8-Hydroxy-2-quinolinecarboxylic acid///2-Quinolinecarboxylicacid, 8-hydroxy-///BRN 0146082///ST086494///8HC///4lv4///ACMC-20a4qz///Oprea1_440614///MLS000849721///55088_ALDRICH///SCHEMBL171491///AC1L2L54///CHEMBL1368601///55088_FLUKA///CTK0I2230///ZINC66137///UHBIKXOBLZWFKM-UHFFFAOYSA-N///ACT08355///8-Hydroxyquinolin-2-carboxylic acid///8-HydroxyQuinoline-2-Carbaxylicacid///ANW-57081///CH-107///SBB017527///8-hydroxy-quinoline-2-carboxylic acid///AKOS001591538///MCULE-7966128173///RP03640///NCGC00246181-01///NCGC00246181-02///AJ-10190///AK-77182///KB-74254///SC-45677///SMR000455739///TS-02668///AB0040098///AB1002316///DB-043342///LS-139874///TC-145826///EU-0033714///FT-0621540///MLS000849721-02///ST24030028///Y7659///A-7663",null,120967,"CHEBI:109435","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:109435",null,"C10H7NO3",{"$nulls":3},"InChI=1S/C10H7NO3/c12-8-3-1-2-6-4-5-7(10(13)14)11-9(6)8/h1-5,12H,(H,13,14)","UHBIKXOBLZWFKM-UHFFFAOYSA-N",{"$nulls":6},189.042593084,"8-hydroxyquinoline-2-carboxylic 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8466///CHEMBL574688///SCHEMBL2679812///CTK1D7508///FEMA-4415///YIBXPFAXPUDDTK-UHFFFAOYSA-N///63844HOL2H///ZINC2584928///AR-1H1953///AKOS006279131///1-isothiocyanato-6-methylsulfanylhexane///NE27827///1-isothiocyanato-6-methylsulfanyl-hexane///LP057117///LS-75135///OR009523///Isothiocyanic acid, 6-(methylthio)hexyl ester///1-ISOTHIOCYANATO-6-(METHYLSULFENYL)-HEXANE",null,147538,{"$nulls":3},"C8H15NS2","HMDB31574","http://www.hmdb.ca/metabolites/HMDB31574",null,"InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3","YIBXPFAXPUDDTK-UHFFFAOYSA-N",{"$nulls":6},189.06459148,"1-Isothiocyanato-6-(methylthio)hexane","InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3","YIBXPFAXPUDDTK-UHFFFAOYSA-N","InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3","YIBXPFAXPUDDTK-UHFFFAOYSA-N",0,1,0,165224,"http://pubchem.ncbi.nlm.nih.gov/compound/165224","hmdb","1-Isothiocyanato-6-(methylthio)hexane///4430-39-1///1-isothiocyanato-6-(methylsulfanyl)hexane///Hexane, 1-isothiocyanato-6-(methylthio)-///6-isothiocyanatohexyl methyl sulfide///(6-isothiocyanatohexyl)(methyl)sulfane///Lesquerellin///AC1L4WB3///AC1Q7EW0///6-methylthiohexylisothiocyanate///UNII-63844HOL2H///6-methylthiohexyl isothiocyanate///CCRIS 8466///CHEMBL574688///SCHEMBL2679812///CTK1D7508///FEMA-4415///YIBXPFAXPUDDTK-UHFFFAOYSA-N///63844HOL2H///ZINC2584928///AR-1H1953///AKOS006279131///1-isothiocyanato-6-methylsulfanylhexane///NE27827///1-isothiocyanato-6-methylsulfanyl-hexane///LP057117///LS-75135///OR009523///Isothiocyanic acid, 6-(methylthio)hexyl ester///1-ISOTHIOCYANATO-6-(METHYLSULFENYL)-HEXANE",null,391,"AN2","WaterND",-50970651.95,15260811.0904,-3.33997004799,0.0156122970868,"212.0556@2.89",0.0730873787287,2.89]
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perhydro-2,4-dimethyl-6-(1-methylethyl)///4H-1,3,5-Dithiazine, 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base)///AKOS006271451///OR049210///OR207889///LS-172413///(E)-2-(Fluoromethylene)-4-(p-fluorophenyl)butylamine///(E)-1-amino-2-(fluoromethylene)-4-(p-fluorophenyl)butane///(2E)-2-(fluoromethylidene)-4-(4-fluorophenyl)butan-1-amine",null,131586,{"$nulls":3},"C11H13F2N",{"$nulls":3},"InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2/b10-7+","VXLBSYHAEKDUSU-JXMROGBWSA-N",{"$nulls":6},197.101605856,"Mofegiline","InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2","VXLBSYHAEKDUSU-UHFFFAOYSA-N","InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2/b10-7+","VXLBSYHAEKDUSU-JXMROGBWSA-N",0,1,0,6437850,"http://pubchem.ncbi.nlm.nih.gov/compound/6437850","wikidata","Mofegiline///UNII-1FMJ6D8Y1B///CHEMBL489079///Benzenebutanamine, 4-fluoro-beta-(fluoromethylene)-, (E)-///119386-96-8///C11H13F2N///MDL 72974///MDL-72,974///Mofegiline (free base)///AC1O5OIU///4-fluoro-beta-(fluoromethylene)benzenebutanamine///1FMJ6D8Y1B///SCHEMBL1295041///VXLBSYHAEKDUSU-JXMROGBWSA-N///ZINC1542534///BDBM50246766///DNC009632///MDL-72974///Mofegiline Hydrochloride (free base)///AKOS006271451///OR049210///OR207889///LS-172413///(E)-2-(Fluoromethylene)-4-(p-fluorophenyl)butylamine///(E)-1-amino-2-(fluoromethylene)-4-(p-fluorophenyl)butane///(2E)-2-(fluoromethylidene)-4-(4-fluorophenyl)butan-1-amine",null,6993,"AN2","WaterND",-1158766.36954,281859.928063,-4.11114264272,0.00627830519762,"215.1389@2.35",0.0403056816323,2.35]
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250///Desmetryn solution///1014-69-3///Semeron-25///Desmetryn [German]///Caswell No. 509B///Desmetryn [BSI:ISO]///Desmetryne [ISO-French]///UNII-36FZV8OVJS///Desmetryn [German, Dutch]///1,3,5-Triazine-2,4-diamine, N-methyl-N'-(1-methylethyl)-6-(methylthio)-///GS 34360///HSDB 1729///s-Triazine, 2-(isopropylamino)-4-(methylamino)-6-(methylthio)-///G 34360///EINECS 213-800-1///2-Methylthio-4-isopropylamino-6-methylamino-s-triazine///EPA Pesticide Chemical Code 080810///Methylmercapto-4-isopropylamino-6-methylamino-s-triazine///BRN 0612017///2-Isopropylamino-4-methylamino-6-methylmercapto-s-triazine///2-Methylmercapto-4-methylamino-6-isopropylamino-s-triazine///2-Isopropylamino-4-methylamino-6-methylthio-1,3,5-triazine///2-Methylamino-4-methylthio-6-isopropylamino-1,3,5-triazine///2-(Methylthio)-4-(methylamino)-6-(isopropylamino)-s-triazine///N-Methyl-N'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine///2-Isopropilamino-4-metilamino-6-metiltio-1,3,5-triazina///2-(Isopropylamino)-4-(methylamino)-6-(methylthio)-s-triazine///N2-Isopropyl-N4-methyl-6-methylthio-1,3,5-triazine-2,4-diamine///2-Isopropilamino-4-metilamino-6-metiltio-1,3,5-triazina [Italian]///Desmethryn///Semeron 25///36FZV8OVJS///SCHEMBL66639///45427_RIEDEL///45841_RIEDEL///AC1L22Q8///45427_FLUKA///45841_FLUKA///CHEBI:82222///CTK8F9081///HCRWJJJUKUVORR-UHFFFAOYSA-N///ZINC2040064///AKOS015904120///HE046185///LS-155450///C19100///Methylthio-4-isopropylamino-6-methylamino-s-triazine///I14-17757///3B1-000078///2-Methylthio-4-methylamino-6-isopropylamine-1,3,5-triazine///Methylamino-4-methylthio-6-isopropylamino-1,3,5-triazine///Triazine, 2-(isopropylamino)-4-(methylamino)-6-(methylthio)-///4-N-methyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine///1,3,5-Triazine-2,4-diamine, N-methyl-N'-(1-methylethyl)-6-(methylthio)- (9CI)///N-Methyl-N'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine (9CI)///N2-methyl-6-(methylsulfanyl)-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine",null,40217,"CHEBI:82222","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82222",null,"C8H15N5S",{"$nulls":3},"InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)","HCRWJJJUKUVORR-UHFFFAOYSA-N",null,"C19100","http://www.genome.jp/dbget-bin/www_bget?C19100",{"$nulls":3},213.10481648,"Desmetryn","InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)","HCRWJJJUKUVORR-UHFFFAOYSA-N","InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)","HCRWJJJUKUVORR-UHFFFAOYSA-N",0,1,0,13904,"http://pubchem.ncbi.nlm.nih.gov/compound/13904","chebi///wikidata","Desmetryn///Norametryne///DESMETRYNE///Samuron///Semeron///Topusyn///Semeron 250///Desmetryn solution///1014-69-3///Semeron-25///Desmetryn [German]///Caswell No. 509B///Desmetryn [BSI:ISO]///Desmetryne [ISO-French]///UNII-36FZV8OVJS///Desmetryn [German, Dutch]///1,3,5-Triazine-2,4-diamine, N-methyl-N'-(1-methylethyl)-6-(methylthio)-///GS 34360///HSDB 1729///s-Triazine, 2-(isopropylamino)-4-(methylamino)-6-(methylthio)-///G 34360///EINECS 213-800-1///2-Methylthio-4-isopropylamino-6-methylamino-s-triazine///EPA Pesticide Chemical Code 080810///Methylmercapto-4-isopropylamino-6-methylamino-s-triazine///BRN 0612017///2-Isopropylamino-4-methylamino-6-methylmercapto-s-triazine///2-Methylmercapto-4-methylamino-6-isopropylamino-s-triazine///2-Isopropylamino-4-methylamino-6-methylthio-1,3,5-triazine///2-Methylamino-4-methylthio-6-isopropylamino-1,3,5-triazine///2-(Methylthio)-4-(methylamino)-6-(isopropylamino)-s-triazine///N-Methyl-N'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine///2-Isopropilamino-4-metilamino-6-metiltio-1,3,5-triazina///2-(Isopropylamino)-4-(methylamino)-6-(methylthio)-s-triazine///N2-Isopropyl-N4-methyl-6-methylthio-1,3,5-triazine-2,4-diamine///2-Isopropilamino-4-metilamino-6-metiltio-1,3,5-triazina [Italian]///Desmethryn///Semeron 25///36FZV8OVJS///SCHEMBL66639///45427_RIEDEL///45841_RIEDEL///AC1L22Q8///45427_FLUKA///45841_FLUKA///CHEBI:82222///CTK8F9081///HCRWJJJUKUVORR-UHFFFAOYSA-N///ZINC2040064///AKOS015904120///HE046185///LS-155450///C19100///Methylthio-4-isopropylamino-6-methylamino-s-triazine///I14-17757///3B1-000078///2-Methylthio-4-methylamino-6-isopropylamine-1,3,5-triazine///Methylamino-4-methylthio-6-isopropylamino-1,3,5-triazine///Triazine, 2-(isopropylamino)-4-(methylamino)-6-(methylthio)-///4-N-methyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine///1,3,5-Triazine-2,4-diamine, N-methyl-N'-(1-methylethyl)-6-(methylthio)- (9CI)///N-Methyl-N'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine (9CI)///N2-methyl-6-(methylsulfanyl)-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine",null,5025,"AN2","WaterND",-644331.35796,211128.203732,-3.05184881305,0.0224585756403,"231.1336@2.33",0.0927804727392,2.33]
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321215///NSC-321215///NCI60_002782///PL055499///C09406///(3AS,6AR,9AR,9BS)-6-METHYL-3,9-DIMETHYLIDENE-2H,3H,3AH,4H,6AH,7H,8H,9H,9AH,9BH-AZULENO[4,5-B]FURAN-2-ONE///(3aS,6aR,9aR,9bS)-6-methyl-3,9-dimethylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one///Azuleno(4,5-b)furan-2(3H)-one, 3a,4,6a,7,8,9,9a,9b-octahydro-6-methyl-3,9-bis(methylene)-, (3aS-(3aalpha,6aalpha,9aalpha,9bbeta))- (9CI)///Azuleno[4, 3a,4,6a,7,8,9,9a,9b-octahydro-6-methyl-3,9-bis(methylene)-, [3aS-(3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.)]-",null,5025,"AN2","WaterND",-644331.35796,211128.203732,-3.05184881305,0.0224585756403,"231.1336@2.33",0.0927804727392,2.33]
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(202.08648681640625, 56941.203125), (203.10758972167969, 26227.52734375), (203.14346313476562, 12541.5478515625), (212.16534423828125, 4570.16943359375), (212.97447204589844, 2208.28466796875), (213.12797546386719, 89681.1484375), (213.96871948242188, 9116.587890625), (214.13137817382812, 2933.040283203125), (216.11479187011719, 2186.85498046875), (231.06561279296875, 12625.7861328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZVMJXSJCBLRAPD-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0909751256176,"ZVMJXSJCBLRAPD-UHFFFAOYSA-N",157464,{"$nulls":3},"C15H18O2","HMDB36155","http://www.hmdb.ca/metabolites/HMDB36155",null,"InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3","ZVMJXSJCBLRAPD-UHFFFAOYSA-N",{"$nulls":6},230.130679816,"5-epi-Curzerenone","InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3","ZVMJXSJCBLRAPD-UHFFFAOYSA-N","InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3","ZVMJXSJCBLRAPD-UHFFFAOYSA-N",0,1,0,5315433,"http://pubchem.ncbi.nlm.nih.gov/compound/5315433","hmdb","5-epi-Curzerenone///AC1NST12///ZVMJXSJCBLRAPD-UHFFFAOYSA-N///6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one///(5R,6S)-3,6-Dimethyl-5-(prop-1-en-2-yl)-6-vinyl-6,7-dihydrobenzofuran-4(5H)-one///4(5H)-Benzofuranone, 6,7-dihydro-5.alpha.-isopropenyl-3,6.beta.-dimethyl-6-vinyl-///4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, (5R,6S)-///4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, cis-///6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-one///4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, cis-(.+/-.)-",null,157464,{"$nulls":3},"C15H18O2","HMDB36155","http://www.hmdb.ca/metabolites/HMDB36155",null,"InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3","ZVMJXSJCBLRAPD-UHFFFAOYSA-N",{"$nulls":6},230.130679816,"5-epi-Curzerenone","InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3","ZVMJXSJCBLRAPD-UHFFFAOYSA-N","InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3","ZVMJXSJCBLRAPD-UHFFFAOYSA-N",0,1,0,5315433,"http://pubchem.ncbi.nlm.nih.gov/compound/5315433","hmdb","5-epi-Curzerenone///AC1NST12///ZVMJXSJCBLRAPD-UHFFFAOYSA-N///6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one///(5R,6S)-3,6-Dimethyl-5-(prop-1-en-2-yl)-6-vinyl-6,7-dihydrobenzofuran-4(5H)-one///4(5H)-Benzofuranone, 6,7-dihydro-5.alpha.-isopropenyl-3,6.beta.-dimethyl-6-vinyl-///4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, (5R,6S)-///4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, cis-///6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-one///4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, cis-(.+/-.)-",null,5025,"AN2","WaterND",-644331.35796,211128.203732,-3.05184881305,0.0224585756403,"231.1336@2.33",0.0927804727392,2.33]
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(202.08648681640625, 56941.203125), (203.10758972167969, 26227.52734375), (203.14346313476562, 12541.5478515625), (212.16534423828125, 4570.16943359375), (212.97447204589844, 2208.28466796875), (213.12797546386719, 89681.1484375), (213.96871948242188, 9116.587890625), (214.13137817382812, 2933.040283203125), (216.11479187011719, 2186.85498046875), (231.06561279296875, 12625.7861328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QPFYXYFORQJZEC-FOCLMDBBSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00271563510923,"QPFYXYFORQJZEC-FOCLMDBBSA-N",101911,"CHEBI:71420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71420","An organic cation that is the conjugate acid of phenazopyridine.","C11H11N5","HMDB15506","http://www.hmdb.ca/metabolites/HMDB15506",null,"InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+","QPFYXYFORQJZEC-FOCLMDBBSA-N",{"$nulls":6},213.101445352,"Phenazopyridine///phenazopyridine(1+)","InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)","QPFYXYFORQJZEC-UHFFFAOYSA-N","InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+","QPFYXYFORQJZEC-FOCLMDBBSA-N",0,1,0,null,null,"chebi///wikidata///hmdb","Pyridacil///phenazopyridine cation",null,101911,"CHEBI:71420","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71420","An organic cation that is the conjugate acid of phenazopyridine.","C11H11N5","HMDB15506","http://www.hmdb.ca/metabolites/HMDB15506",null,"InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+","QPFYXYFORQJZEC-FOCLMDBBSA-N",{"$nulls":6},213.101445352,"Phenazopyridine///phenazopyridine(1+)","InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)","QPFYXYFORQJZEC-UHFFFAOYSA-N","InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+","QPFYXYFORQJZEC-FOCLMDBBSA-N",0,1,0,null,null,"chebi///wikidata///hmdb","Pyridacil///phenazopyridine cation",null,5025,"AN2","WaterND",-644331.35796,211128.203732,-3.05184881305,0.0224585756403,"231.1336@2.33",0.0927804727392,2.33]
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acetone","InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3","LTUMRKDLVGQMJU-UHFFFAOYSA-N","InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+","LTUMRKDLVGQMJU-IUBLYSDUSA-N",0,1,0,1711945,"http://pubchem.ncbi.nlm.nih.gov/compound/1711945","chebi///metacyc","Farnesyl acetone///(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one///Farnesylacetone///1117-52-8///(E,E)-farnesylacetone///trans,trans-farnesylacetone///CHEBI:67252///LTUMRKDLVGQMJU-IUBLYSDUSA-N///6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one///(E,E)-6,10,14-Trimethylpentadeca-5,9,13-trien-2-one///5,9,13-PENTADECATRIEN-2-ONE, 6,10,14-TRIMETHYL-///5,9,13-Pentadecatriene-2-one, 6,10,14-trimethyl-///5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (5E,9E)-///5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (E,E)-///6,10,14-Trimethylpentadeca-5,9,13-trien-2-one///farnesylacetol///LTUMRKDLVGQMJU-UHFFFAOYSA-N///Famesyl acetone///E,E-farnesylacetone///AC1LVUAM///trans, trans-farnesylacetone///46195_ALDRICH///UNII-3S0G4N267H///FEMA No. 3442///AC1Q1K55///CHEMBL486207///SCHEMBL17273769///46195_FLUKA///3S0G4N267H///ZERO/001267///EINECS 212-097-9///EINECS 214-246-3///SBB012619///ZINC12358879///AKOS015963256///MCULE-4966055907///AJ-61341///AK112408///AN-20576///LP067653///S408///KB-208683///ST24026309///36115P///2,6,10-Trimethyl-2,6,10-pentadecatrien-14-one///I14-113745///Pentadeca-5,9,13-triene-2-one, 6,10,14-trimethyl-///UNII-26A08O86E6 component LTUMRKDLVGQMJU-IUBLYSDUSA-N///(5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one///(5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one #",null,70753,"CHEBI:67252","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67252","A terpene ketone in which an (E,E)-farnesyl group is bonded to one of the alpha-methyls of acetone.","C18H30O",{"$nulls":3},"InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+","LTUMRKDLVGQMJU-IUBLYSDUSA-N",{"$nulls":5},"CPD-12898",262.22966558,"Farnesyl acetone","InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3","LTUMRKDLVGQMJU-UHFFFAOYSA-N","InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+","LTUMRKDLVGQMJU-IUBLYSDUSA-N",0,1,0,1711945,"http://pubchem.ncbi.nlm.nih.gov/compound/1711945","chebi///metacyc","Farnesyl acetone///(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one///Farnesylacetone///1117-52-8///(E,E)-farnesylacetone///trans,trans-farnesylacetone///CHEBI:67252///LTUMRKDLVGQMJU-IUBLYSDUSA-N///6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one///(E,E)-6,10,14-Trimethylpentadeca-5,9,13-trien-2-one///5,9,13-PENTADECATRIEN-2-ONE, 6,10,14-TRIMETHYL-///5,9,13-Pentadecatriene-2-one, 6,10,14-trimethyl-///5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (5E,9E)-///5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (E,E)-///6,10,14-Trimethylpentadeca-5,9,13-trien-2-one///farnesylacetol///LTUMRKDLVGQMJU-UHFFFAOYSA-N///Famesyl acetone///E,E-farnesylacetone///AC1LVUAM///trans, trans-farnesylacetone///46195_ALDRICH///UNII-3S0G4N267H///FEMA No. 3442///AC1Q1K55///CHEMBL486207///SCHEMBL17273769///46195_FLUKA///3S0G4N267H///ZERO/001267///EINECS 212-097-9///EINECS 214-246-3///SBB012619///ZINC12358879///AKOS015963256///MCULE-4966055907///AJ-61341///AK112408///AN-20576///LP067653///S408///KB-208683///ST24026309///36115P///2,6,10-Trimethyl-2,6,10-pentadecatrien-14-one///I14-113745///Pentadeca-5,9,13-triene-2-one, 6,10,14-trimethyl-///UNII-26A08O86E6 component LTUMRKDLVGQMJU-IUBLYSDUSA-N///(5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one///(5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one #",null,4578,"AN2","WaterND",2503332.7865,885234.681841,2.82787472955,0.030041543779,"263.0553@2.51",0.111736732424,2.51]
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S.R///DU-21220///Ritodrine (USAN/INN)///Prestwick0_000349///Prestwick1_000349///Prestwick2_000349///Prestwick3_000349///CHEMBL785///AC1L1PV2///AC1Q59PF///RITODRINE HCL///BSPBio_000417///Ritodrine [USAN:BAN:INN]///SPBio_002338///CHEBI:8872///BPBio1_000459///EINECS 247-879-9///Utopar///DB00867///BRN 2388728///NCGC00179566-01///LS-30764///C07239///D02359///Benzenemethanol, 4-hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)-, (R*,S*)-///BRD-K51465424-003-03-6///MLS002153782///p-Hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)benzyl alcohol///4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol///4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol///erythro-p-Hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)benzyl alcohol///26652-09-5///4-Hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)benzenemethanol (R*,S*)-///Benzyl alcohol, p-hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)-, erythro-///AC1LEMBT///AC1LEMBW///AC1LEMBZ///Spectrum_001418///Spectrum2_001423///Spectrum3_001458///Spectrum4_000438///Spectrum5_001225///Lopac-R-0758///AC1L1M7Q///AC1Q76UV///Lopac0_001041///BSPBio_002955///KBioGR_000796///KBioSS_001898///NCGC00016773-01///CHEMBL83063///SMR001233166///UNII-I0Q6O6740J///SPBio_001526///CAS-23239-51-2///2-(4-Hydroxyphenethylamino)-1-(4-hydroxyphenyl)propanol///KBio2_001898///KBio2_004466///KBio2_007034///KBio3_002455///Yutoparreg///4-(2-{[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)phenol///NCGC00015887-01///NCGC00015887-02///NCGC00162324-01///NCGC00162324-02///CID33572///(?)-Ritodrine///Yutopar Tab 10mg///LS-187116///L000737///Yutopar Inj 50mg/5ml///23239-51-2///BRD-A59174698-003-02-9///SCHEMBL34194///cid_31728///GTPL7294///4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol///BDBM97162///ZINC57480///4-[2-[[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol///4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol///4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol///Benzenemethanol, 4-hydroxy-.alpha.-[1-[[2-(4-hydroxyphenyl)ethyl]amino]ethyl]-, (R*,S*)-///CID31729///CID688568///CID688569///CID688570///DAP000937///CS-O-11737///NCGC00179566-03///DR001053///OR250562///OR272127///UNII-I0Q6O6740J component IOVGROKTTNBUGK-SJCJKPOMSA-N///BENZENEMETHANOL,4-HYDROXY-A-[(1R)-1-[[2-(4-HYDROXYPHENYL)ETHYL]AMINO]ETHYL]-,(AS)-REL-",null,50001,"CHEBI:8872","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8872",null,"C17H21NO3","HMDB15005","http://www.hmdb.ca/metabolites/HMDB15005",null,"InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1","IOVGROKTTNBUGK-SJCJKPOMSA-N",null,"C07239","http://www.genome.jp/dbget-bin/www_bget?C07239",{"$nulls":3},287.152143532,"ritodrine","InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3","IOVGROKTTNBUGK-UHFFFAOYSA-N","InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1","IOVGROKTTNBUGK-SJCJKPOMSA-N",0,1,0,33572,"http://pubchem.ncbi.nlm.nih.gov/compound/33572","chebi///wikidata///gnps///hmdb","ritodrine///Yutopar///Ritodrinium///Ritodrina///Prepar///Ritodrina [INN-Spanish]///Ritodrinium [INN-Latin]///Yutopar S.R///DU-21220///Ritodrine (USAN/INN)///Prestwick0_000349///Prestwick1_000349///Prestwick2_000349///Prestwick3_000349///CHEMBL785///AC1L1PV2///AC1Q59PF///RITODRINE HCL///BSPBio_000417///Ritodrine [USAN:BAN:INN]///SPBio_002338///CHEBI:8872///BPBio1_000459///EINECS 247-879-9///Utopar///DB00867///BRN 2388728///NCGC00179566-01///LS-30764///C07239///D02359///Benzenemethanol, 4-hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)-, (R*,S*)-///BRD-K51465424-003-03-6///MLS002153782///p-Hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)benzyl alcohol///4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol///4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol///erythro-p-Hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)benzyl alcohol///26652-09-5///4-Hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)benzenemethanol (R*,S*)-///Benzyl alcohol, p-hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)-, erythro-///AC1LEMBT///AC1LEMBW///AC1LEMBZ///Spectrum_001418///Spectrum2_001423///Spectrum3_001458///Spectrum4_000438///Spectrum5_001225///Lopac-R-0758///AC1L1M7Q///AC1Q76UV///Lopac0_001041///BSPBio_002955///KBioGR_000796///KBioSS_001898///NCGC00016773-01///CHEMBL83063///SMR001233166///UNII-I0Q6O6740J///SPBio_001526///CAS-23239-51-2///2-(4-Hydroxyphenethylamino)-1-(4-hydroxyphenyl)propanol///KBio2_001898///KBio2_004466///KBio2_007034///KBio3_002455///Yutoparreg///4-(2-{[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)phenol///NCGC00015887-01///NCGC00015887-02///NCGC00162324-01///NCGC00162324-02///CID33572///(?)-Ritodrine///Yutopar Tab 10mg///LS-187116///L000737///Yutopar Inj 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4-HYDROXY-3-METHOXY-BENZOATE///4540-25-4///Prestwick0_000691///Prestwick1_000691///Prestwick2_000691///C10863///SPBio_002762///CHEMBL2165592///CTK4I8780///OZKTVDIYALBSMA-UHFFFAOYSA-N///HMS1570K03///CCG-208355///HE213123///(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxy-benzoate///(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 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4-HYDROXY-3-METHOXY-BENZOATE///4540-25-4///Prestwick0_000691///Prestwick1_000691///Prestwick2_000691///C10863///SPBio_002762///CHEMBL2165592///CTK4I8780///OZKTVDIYALBSMA-UHFFFAOYSA-N///HMS1570K03///CCG-208355///HE213123///(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxy-benzoate///(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate",null,542,"AN2","WaterND",-119915126.334,42826295.3026,-2.80003501322,0.0311625102587,"314.1392@3.84",0.114274784507,3.84]
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6(7)-EpODE","InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h6-7,9-10,16-17H,2-5,8,11-15H2,1H3,(H,19,20)","OZPPQSOXVISEGQ-UHFFFAOYSA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h6-7,9-10,16-17H,2-5,8,11-15H2,1H3,(H,19,20)/b7-6-,10-9-","OZPPQSOXVISEGQ-HZJYTTRNSA-N",0,1,0,16061063,"http://pubchem.ncbi.nlm.nih.gov/compound/16061063","lipidmaps","gamma- 6(7)-EpODE///6(7)-epoxy-9Z,12Z-octadecadienoic acid///LMFA02000042",null,91606,{"$nulls":3},"C18H30O3",{"$nulls":3},"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h6-7,9-10,16-17H,2-5,8,11-15H2,1H3,(H,19,20)/b7-6-,10-9-","OZPPQSOXVISEGQ-HZJYTTRNSA-N",{"$nulls":3},"LMFA02000042","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02000042",null,294.21949482,"gamma- 6(7)-EpODE","InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h6-7,9-10,16-17H,2-5,8,11-15H2,1H3,(H,19,20)","OZPPQSOXVISEGQ-UHFFFAOYSA-N","InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h6-7,9-10,16-17H,2-5,8,11-15H2,1H3,(H,19,20)/b7-6-,10-9-","OZPPQSOXVISEGQ-HZJYTTRNSA-N",0,1,0,16061063,"http://pubchem.ncbi.nlm.nih.gov/compound/16061063","lipidmaps","gamma- 6(7)-EpODE///6(7)-epoxy-9Z,12Z-octadecadienoic acid///LMFA02000042",null,3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,2.71]
[317,6.1943775,30668338,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.217575073242188, 10941.046875), (68.273277282714844, 12043.857421875), (79.177085876464844, 13732.5830078125), (95.852737426757812, 14194.4599609375), (95.85791015625, 21064.712890625), (156.12371826171875, 14899.30859375), (198.26408386230469, 12072.755859375), (295.73410034179688, 14858.931640625), (314.34234619140625, 12056.4404296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ATHWSPHADLLZSS-PXNSSMCTSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.04029975658e-05,"d":"8.04E-05"},"ATHWSPHADLLZSS-PXNSSMCTSA-N",5502,"CHEBI:70576","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70576","An abietane diterpenoid that is abieta-8,11,13-trien-20-oic acid substituted by a hydroxy group at position 12. It has been isolated from the stem bark of Fraxinus sieboldiana.","C20H28O3",{"$nulls":3},"InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,20-/m0/s1","ATHWSPHADLLZSS-PXNSSMCTSA-N",null,"C09163","http://www.genome.jp/dbget-bin/www_bget?C09163",{"$nulls":3},316.203844756,"Pisiferic acid","InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)","ATHWSPHADLLZSS-UHFFFAOYSA-N","InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,20-/m0/s1","ATHWSPHADLLZSS-PXNSSMCTSA-N",0,1,0,162209,"http://pubchem.ncbi.nlm.nih.gov/compound/162209","chebi","Pisiferic acid///AC1L4QVO///12-hydroxyabieta-8,11,13-trien-20-oic acid///AC1Q5QZ4///67494-15-9///4a(2H)-Phenanthrenecarboxylic acid, 1,3,4,9,10,10a-tetrahydro-6-hydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4ar-trans)-///pisifericacid///SCHEMBL1439596///CHEBI:70576///ZINC4097932///AR-1C0659///AR-1C0660///PL066531///LS-102629///P1933///C09163///(4AR,10AS)-6-HYDROXY-1,1-DIMETHYL-7-(PROPAN-2-YL)-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHRENE-4A-CARBOXYLIC ACID///(4aR,10aS)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid///(4aR,10aS)-6-hydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid",null,5502,"CHEBI:70576","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70576","An abietane diterpenoid that is abieta-8,11,13-trien-20-oic acid substituted by a hydroxy group at position 12. It has been isolated from the stem bark of Fraxinus sieboldiana.","C20H28O3",{"$nulls":3},"InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,20-/m0/s1","ATHWSPHADLLZSS-PXNSSMCTSA-N",null,"C09163","http://www.genome.jp/dbget-bin/www_bget?C09163",{"$nulls":3},316.203844756,"Pisiferic acid","InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)","ATHWSPHADLLZSS-UHFFFAOYSA-N","InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,20-/m0/s1","ATHWSPHADLLZSS-PXNSSMCTSA-N",0,1,0,162209,"http://pubchem.ncbi.nlm.nih.gov/compound/162209","chebi","Pisiferic acid///AC1L4QVO///12-hydroxyabieta-8,11,13-trien-20-oic acid///AC1Q5QZ4///67494-15-9///4a(2H)-Phenanthrenecarboxylic acid, 1,3,4,9,10,10a-tetrahydro-6-hydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4ar-trans)-///pisifericacid///SCHEMBL1439596///CHEBI:70576///ZINC4097932///AR-1C0659///AR-1C0660///PL066531///LS-102629///P1933///C09163///(4AR,10AS)-6-HYDROXY-1,1-DIMETHYL-7-(PROPAN-2-YL)-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHRENE-4A-CARBOXYLIC ACID///(4aR,10aS)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid///(4aR,10aS)-6-hydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid",null,3798,"AN2","WaterND",-362570.803,73180.3928691,-4.95448013854,0.00256639793683,"317.2155@2.71",0.0230907190568,2.71]
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ACETATE","InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3","JAKAZHIACKJNNB-UHFFFAOYSA-N","InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3","JAKAZHIACKJNNB-UHFFFAOYSA-N",0,1,0,3952079,"http://pubchem.ncbi.nlm.nih.gov/compound/3952079","lipidmaps///hmdb","AVOCADYNE ACETATE///2,4-dihydroxyheptadec-16-yn-1-yl acetate///KBio2_007613///Avocadyne 1-acetate///AC1MZTLC///Spectrum_000278///Spectrum_001936///SpecPlus_000235///Spectrum2_001721///Spectrum3_001069///Spectrum4_001217///Spectrum5_000066///Spectrum5_001847///BSPBio_002658///KBioGR_001654///KBioSS_000758///KBioSS_002484///SPECTRUM240929///DivK1c_006331///SPBio_001762///SCHEMBL1164203///CHEMBL1396170///KBio1_001275///KBio2_000758///KBio2_002477///KBio2_003326///KBio2_005045///KBio2_005894///KBio3_001878///JAKAZHIACKJNNB-UHFFFAOYSA-N///24607-06-5///CCG-38791///1-Acetoxy-16-heptadecyne-2,4-diol///2,4-dihydroxyheptadec-16-ynyl acetate///MCULE-8102315546///SDCCGMLS-0066533.P001///NCGC00095973-01///NCGC00095973-02///1-acetoxy -2,4-dihydroxy-n-heptadeca-16-yne",null,52855,{"$nulls":3},"C19H34O4","HMDB31048","http://www.hmdb.ca/metabolites/HMDB31048",null,"InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3","JAKAZHIACKJNNB-UHFFFAOYSA-N",{"$nulls":3},"LMFA05000644","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000644",null,326.245709568,"AVOCADYNE ACETATE","InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3","JAKAZHIACKJNNB-UHFFFAOYSA-N","InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3","JAKAZHIACKJNNB-UHFFFAOYSA-N",0,1,0,3952079,"http://pubchem.ncbi.nlm.nih.gov/compound/3952079","lipidmaps///hmdb","AVOCADYNE ACETATE///2,4-dihydroxyheptadec-16-yn-1-yl acetate///KBio2_007613///Avocadyne 1-acetate///AC1MZTLC///Spectrum_000278///Spectrum_001936///SpecPlus_000235///Spectrum2_001721///Spectrum3_001069///Spectrum4_001217///Spectrum5_000066///Spectrum5_001847///BSPBio_002658///KBioGR_001654///KBioSS_000758///KBioSS_002484///SPECTRUM240929///DivK1c_006331///SPBio_001762///SCHEMBL1164203///CHEMBL1396170///KBio1_001275///KBio2_000758///KBio2_002477///KBio2_003326///KBio2_005045///KBio2_005894///KBio3_001878///JAKAZHIACKJNNB-UHFFFAOYSA-N///24607-06-5///CCG-38791///1-Acetoxy-16-heptadecyne-2,4-diol///2,4-dihydroxyheptadec-16-ynyl acetate///MCULE-8102315546///SDCCGMLS-0066533.P001///NCGC00095973-01///NCGC00095973-02///1-acetoxy -2,4-dihydroxy-n-heptadeca-16-yne",null,1972,"AN2","WaterND",-8772239.73575,3328818.21688,-2.63524144733,0.0387865686086,"327.2528@6.73",0.132359378365,6.73]
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2734.868896484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NEKULYKCZPJMMJ-LBPRGKRZSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00204830025267,"NEKULYKCZPJMMJ-LBPRGKRZSA-N",79920,"CHEBI:82868","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82868","A 5-chloro-N-{1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine that is the (S)-enantiomer of diflumetorim.","C15H16ClF2N3O",{"$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-/m0/s1","NEKULYKCZPJMMJ-LBPRGKRZSA-N",{"$nulls":6},327.094996252,"CHEBI:82868","InChI=1S/C15H16ClF2N3O/c1-3-12(21-14-13(16)9(2)19-8-20-14)10-4-6-11(7-5-10)22-15(17)18/h4-8,12,15H,3H2,1-2H3,(H,19,20,21)","NEKULYKCZPJMMJ-UHFFFAOYSA-N","InChI=1S/C15H16ClF2N3O/c1-3-12(21-14-13(16)9(2)19-8-20-14)10-4-6-11(7-5-10)22-15(17)18/h4-8,12,15H,3H2,1-2H3,(H,19,20,21)/t12-/m0/s1","NEKULYKCZPJMMJ-LBPRGKRZSA-N",0,1,0,86289965,"http://pubchem.ncbi.nlm.nih.gov/compound/86289965","chebi","CHEBI:82868///ZINC34549365///5-Chloro-6-methyl-N-[(alphaS)-alpha-ethyl-4-difluoromethoxybenzyl]pyrimidine-4-amine///5-chloro-N-{(1S)-1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine",null,79920,"CHEBI:82868","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82868","A 5-chloro-N-{1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine that is the (S)-enantiomer of diflumetorim.","C15H16ClF2N3O",{"$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-/m0/s1","NEKULYKCZPJMMJ-LBPRGKRZSA-N",{"$nulls":6},327.094996252,"CHEBI:82868","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-/m0/s1","NEKULYKCZPJMMJ-LBPRGKRZSA-N",0,1,0,86289965,"http://pubchem.ncbi.nlm.nih.gov/compound/86289965","chebi","CHEBI:82868///ZINC34549365///5-Chloro-6-methyl-N-[(alphaS)-alpha-ethyl-4-difluoromethoxybenzyl]pyrimidine-4-amine///5-chloro-N-{(1S)-1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine",null,4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,2.25]
[345,2.1901585,2387160,43.33,"('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')","[(59.061332702636719, 19606.046875), (62.323131561279297, 1944.819091796875), (69.070747375488281, 52371.05859375), (71.0609130859375, 4979.57421875), (71.852157592773438, 1960.97802734375), (72.421005249023438, 2138.90625), (73.065521240234375, 11102.048828125), (77.548110961914062, 2315.08447265625), (81.77685546875, 2249.832763671875), (86.097091674804688, 349120.90625), (87.100227355957031, 4254.7392578125), (97.065208435058594, 11010.20703125), (97.768280029296875, 2083.98193359375), (108.47731781005859, 2081.7177734375), (115.07563781738281, 13141.4228515625), (127.12325286865234, 115761.03125), (132.10198974609375, 21123.40625), (155.11773681640625, 4371.27099609375), (156.10174560546875, 10171.4541015625), (169.91726684570312, 2351.25732421875), (173.12863159179688, 528203.6875), (174.13230895996094, 24994.509765625), (226.89424133300781, 3398.653076171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_USLVEJAHTBLSIL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00659415220942,"USLVEJAHTBLSIL-UHFFFAOYSA-N",168650,null,null,"No description","C16H29N3O4",{"$nulls":3},"InChI=1S/C16H29N3O4/c1-5-10(4)13(16(22)23)18-14(20)11-7-6-8-19(11)15(21)12(17)9(2)3/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23)","USLVEJAHTBLSIL-UHFFFAOYSA-N",{"$nulls":6},327.215806408,"Untitled","InChI=1S/C16H29N3O4/c1-5-10(4)13(16(22)23)18-14(20)11-7-6-8-19(11)15(21)12(17)9(2)3/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23)","USLVEJAHTBLSIL-UHFFFAOYSA-N","InChI=1S/C16H29N3O4/c1-5-10(4)13(16(22)23)18-14(20)11-7-6-8-19(11)15(21)12(17)9(2)3/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23)","USLVEJAHTBLSIL-UHFFFAOYSA-N",0,0,0,{"$nulls":5},168650,null,null,"No description","C16H29N3O4",{"$nulls":3},"InChI=1S/C16H29N3O4/c1-5-10(4)13(16(22)23)18-14(20)11-7-6-8-19(11)15(21)12(17)9(2)3/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23)","USLVEJAHTBLSIL-UHFFFAOYSA-N",{"$nulls":6},327.215806408,"Untitled","InChI=1S/C16H29N3O4/c1-5-10(4)13(16(22)23)18-14(20)11-7-6-8-19(11)15(21)12(17)9(2)3/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23)","USLVEJAHTBLSIL-UHFFFAOYSA-N","InChI=1S/C16H29N3O4/c1-5-10(4)13(16(22)23)18-14(20)11-7-6-8-19(11)15(21)12(17)9(2)3/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23)","USLVEJAHTBLSIL-UHFFFAOYSA-N",0,0,0,{"$nulls":5},4474,"AN2","WaterND",-3226199.12165,1187164.9712,-2.71756596591,0.0347549401727,"345.2501@2.25",0.122902750498,2.25]
[345,2.1901585,2387160,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061332702636719, 19606.046875), (62.323131561279297, 1944.819091796875), (69.070747375488281, 52371.05859375), (71.0609130859375, 4979.57421875), (71.852157592773438, 1960.97802734375), (72.421005249023438, 2138.90625), (73.065521240234375, 11102.048828125), (77.548110961914062, 2315.08447265625), (81.77685546875, 2249.832763671875), (86.097091674804688, 349120.90625), (87.100227355957031, 4254.7392578125), (97.065208435058594, 11010.20703125), (97.768280029296875, 2083.98193359375), (108.47731781005859, 2081.7177734375), (115.07563781738281, 13141.4228515625), (127.12325286865234, 115761.03125), (132.10198974609375, 21123.40625), (155.11773681640625, 4371.27099609375), (156.10174560546875, 10171.4541015625), (169.91726684570312, 2351.25732421875), (173.12863159179688, 528203.6875), (174.13230895996094, 24994.509765625), (226.89424133300781, 3398.653076171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LSADDRSUZRRBAN-SRMUOKRHSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00256716877142,"LSADDRSUZRRBAN-SRMUOKRHSA-N",70399,"CHEBI:72856","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72856","A hydroxyeicosatrienoic acid that consists of 6E,8Z,11Z-eicosatrienoic acid bearing a 5-hydroxy substituent.","C20H34O3",{"$nulls":3},"InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","LSADDRSUZRRBAN-SRMUOKRHSA-N",{"$nulls":3},"LMFA03050028","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03050028",null,322.250794948,"(+/-)5-HETrE","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)","LSADDRSUZRRBAN-UHFFFAOYSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","LSADDRSUZRRBAN-SRMUOKRHSA-N",0,1,0,16759351,"http://pubchem.ncbi.nlm.nih.gov/compound/16759351","chebi///lipidmaps","(+/-)5-HETrE///5-hydroxy-6E,8Z,11Z-icosatrienoic acid///5-hydroxy-6E,8Z,11Z-eicosatrienoic acid///(6E,8Z,11Z)-5-hydroxyeicosa-6,8,11-trienoic acid///(6E,8Z,11Z)-5-hydroxyicosa-6,8,11-trienoic acid///5-HETrE///BML1-B11///SCHEMBL3696321///CHEBI:72856///LSADDRSUZRRBAN-SRMUOKRHSA-N///NCGC00161244-01///6,8,11-Eicosatrienoic acid, 5-hydroxy-, (5S,6E,8Z,11Z)-",null,70399,"CHEBI:72856","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72856","A hydroxyeicosatrienoic acid that consists of 6E,8Z,11Z-eicosatrienoic acid bearing a 5-hydroxy substituent.","C20H34O3",{"$nulls":3},"InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","LSADDRSUZRRBAN-SRMUOKRHSA-N",{"$nulls":3},"LMFA03050028","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA03050028",null,322.250794948,"(+/-)5-HETrE","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)","LSADDRSUZRRBAN-UHFFFAOYSA-N","InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+","LSADDRSUZRRBAN-SRMUOKRHSA-N",0,1,0,16759351,"http://pubchem.ncbi.nlm.nih.gov/compound/16759351","chebi///lipidmaps","(+/-)5-HETrE///5-hydroxy-6E,8Z,11Z-icosatrienoic acid///5-hydroxy-6E,8Z,11Z-eicosatrienoic acid///(6E,8Z,11Z)-5-hydroxyeicosa-6,8,11-trienoic acid///(6E,8Z,11Z)-5-hydroxyicosa-6,8,11-trienoic acid///5-HETrE///BML1-B11///SCHEMBL3696321///CHEBI:72856///LSADDRSUZRRBAN-SRMUOKRHSA-N///NCGC00161244-01///6,8,11-Eicosatrienoic acid, 5-hydroxy-, (5S,6E,8Z,11Z)-",null,5170,"AN2","WaterND",-381945.925775,100720.849536,-3.79212375128,0.00905084611512,"345.1340@4.05",0.0509224813778,4.05]
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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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039524078369141, 5571.96875), (55.018764495849609, 5456.93115234375), (67.0189208984375, 3472.6982421875), (79.054756164550781, 5306.22412109375), (80.05828857421875, 3771.0), (81.034187316894531, 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Conjugate base of protoviolaceinic acid. Major structure at pH 7.3.///A ring assembly that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 1H-indol-3-yl group at at position 5 by a 5-hydroxy-1H-indol-3-yl group.","C21H15N3O3",{"$nulls":3},"InChI=1S/C21H15N3O3/c25-11-5-6-18-13(7-11)16(10-23-18)19-8-14(20(24-19)21(26)27)15-9-22-17-4-2-1-3-12(15)17/h1-10,22-25H,(H,26,27)","HNIIMOJBRIPGHJ-UHFFFAOYSA-N",{"$nulls":5},"CPD-14319",357.11134134,"protoviolaceinic acid","InChI=1S/C21H15N3O3/c25-11-5-6-18-13(7-11)16(10-23-18)19-8-14(20(24-19)21(26)27)15-9-22-17-4-2-1-3-12(15)17/h1-10,22-25H,(H,26,27)","HNIIMOJBRIPGHJ-UHFFFAOYSA-N","InChI=1S/C21H15N3O3/c25-11-5-6-18-13(7-11)16(10-23-18)19-8-14(20(24-19)21(26)27)15-9-22-17-4-2-1-3-12(15)17/h1-10,22-25H,(H,26,27)","HNIIMOJBRIPGHJ-UHFFFAOYSA-N",0,1,0,90658684,"http://pubchem.ncbi.nlm.nih.gov/compound/90658684","chebi///metacyc","protoviolaceinic acid///CHEBI:90897///C21134///5-(5-hydroxy-1h-indol-3-yl)-3-(1h-indol-3-yl)-1h-pyrrole-2-carboxylic acid",null,43076,"CHEBI:90897///CHEBI:90898","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90897///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90898","A monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of protoviolaceinic acid.  Conjugate base of protoviolaceinic acid. Major structure at pH 7.3.///A ring assembly that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 1H-indol-3-yl group at at position 5 by a 5-hydroxy-1H-indol-3-yl group.","C21H15N3O3",{"$nulls":3},"InChI=1S/C21H15N3O3/c25-11-5-6-18-13(7-11)16(10-23-18)19-8-14(20(24-19)21(26)27)15-9-22-17-4-2-1-3-12(15)17/h1-10,22-25H,(H,26,27)","HNIIMOJBRIPGHJ-UHFFFAOYSA-N",{"$nulls":5},"CPD-14319",357.11134134,"protoviolaceinic acid","InChI=1S/C21H15N3O3/c25-11-5-6-18-13(7-11)16(10-23-18)19-8-14(20(24-19)21(26)27)15-9-22-17-4-2-1-3-12(15)17/h1-10,22-25H,(H,26,27)","HNIIMOJBRIPGHJ-UHFFFAOYSA-N","InChI=1S/C21H15N3O3/c25-11-5-6-18-13(7-11)16(10-23-18)19-8-14(20(24-19)21(26)27)15-9-22-17-4-2-1-3-12(15)17/h1-10,22-25H,(H,26,27)","HNIIMOJBRIPGHJ-UHFFFAOYSA-N",0,1,0,90658684,"http://pubchem.ncbi.nlm.nih.gov/compound/90658684","chebi///metacyc","protoviolaceinic acid///CHEBI:90897///C21134///5-(5-hydroxy-1h-indol-3-yl)-3-(1h-indol-3-yl)-1h-pyrrole-2-carboxylic acid",null,12390,"AN2","WaterND",-38727.9892575,13632.7404146,-2.84080735639,0.0295356396582,"358.0937@3.26",0.110577730264,3.26]
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A","InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3","NXBYIJSAISXPKJ-UHFFFAOYSA-N","InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3/b9-5+","NXBYIJSAISXPKJ-WEVVVXLNSA-N",0,1,0,9862769,"http://pubchem.ncbi.nlm.nih.gov/compound/9862769","lipidmaps///hmdb","MORACHALCONE A///CHEMBL465880///76472-88-3///SCHEMBL6818973///BDBM50251013///DNC008584///LMPK12120119///ZINC14762498///OR338967///W1241///2,4,2'',4''-tetrahydroxy-3''-prenylchalcone///2,2',4,4'-Tetrahydroxy-3'-(3-methyl-2-butenyl)chalcone///(E)-1-(2,4-Dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-one",null,84593,{"$nulls":3},"C20H20O5","HMDB40306","http://www.hmdb.ca/metabolites/HMDB40306",null,"InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3/b9-5+","NXBYIJSAISXPKJ-WEVVVXLNSA-N",{"$nulls":3},"LMPK12120119","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12120119",null,340.13107374,"MORACHALCONE 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Conjugate base of deoxyviolaceinic acid. Major structure at pH 7.3.","C21H15N3O3",{"$nulls":3},"InChI=1S/C21H15N3O3/c25-20-18(12-6-2-4-8-16(12)24-20)13-9-17(23-19(13)21(26)27)14-10-22-15-7-3-1-5-11(14)15/h1-10,22-25H,(H,26,27)","YNGCGCMGWQFYIK-UHFFFAOYSA-N",{"$nulls":5},"CPD-14323",357.11134134,"deoxyviolaceinic acid///deoxyviolaceinate","InChI=1S/C21H15N3O3/c25-20-18(12-6-2-4-8-16(12)24-20)13-9-17(23-19(13)21(26)27)14-10-22-15-7-3-1-5-11(14)15/h1-10,22-25H,(H,26,27)","YNGCGCMGWQFYIK-UHFFFAOYSA-N","InChI=1S/C21H15N3O3/c25-20-18(12-6-2-4-8-16(12)24-20)13-9-17(23-19(13)21(26)27)14-10-22-15-7-3-1-5-11(14)15/h1-10,22-25H,(H,26,27)","YNGCGCMGWQFYIK-UHFFFAOYSA-N",0,1,0,91868779,"http://pubchem.ncbi.nlm.nih.gov/compound/91868779","chebi///metacyc","deoxyviolaceinate///deoxyviolaceinic acid///deoxyviolaceinate",null,148784,"CHEBI:90909///CHEBI:90910","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90909///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90910","A ring assembly that is pyrrole-2-carboxylic acid which is substituted at position 3 and 5 by 5-hydroxy-1H-indol-3-yl groups.///A monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of deoxyviolaceinic acid. Conjugate base of deoxyviolaceinic acid. Major structure at pH 7.3.","C21H15N3O3",{"$nulls":3},"InChI=1S/C21H15N3O3/c25-20-18(12-6-2-4-8-16(12)24-20)13-9-17(23-19(13)21(26)27)14-10-22-15-7-3-1-5-11(14)15/h1-10,22-25H,(H,26,27)","YNGCGCMGWQFYIK-UHFFFAOYSA-N",{"$nulls":5},"CPD-14323",357.11134134,"deoxyviolaceinic acid///deoxyviolaceinate","InChI=1S/C21H15N3O3/c25-20-18(12-6-2-4-8-16(12)24-20)13-9-17(23-19(13)21(26)27)14-10-22-15-7-3-1-5-11(14)15/h1-10,22-25H,(H,26,27)","YNGCGCMGWQFYIK-UHFFFAOYSA-N","InChI=1S/C21H15N3O3/c25-20-18(12-6-2-4-8-16(12)24-20)13-9-17(23-19(13)21(26)27)14-10-22-15-7-3-1-5-11(14)15/h1-10,22-25H,(H,26,27)","YNGCGCMGWQFYIK-UHFFFAOYSA-N",0,1,0,91868779,"http://pubchem.ncbi.nlm.nih.gov/compound/91868779","chebi///metacyc","deoxyviolaceinate///deoxyviolaceinic acid///deoxyviolaceinate",null,4316,"AN2","WaterND",-2047706.2111,695098.960373,-2.94592040535,0.0257489334953,"375.1324@3.71",0.101002044466,3.71]
[381,5.0964209,2109458,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.097682952880859, 2015.414794921875), (56.790298461914062, 1990.97900390625), (59.779640197753906, 2919.3642578125), (59.840240478515625, 2188.984619140625), (78.431434631347656, 2200.150634765625), (92.773323059082031, 2736.96533203125), (147.04380798339844, 10019.7216796875), (161.77464294433594, 2188.317626953125), (169.10198974609375, 2513.52978515625), (177.05471801757812, 3397.847412109375), (218.07571411132812, 2322.21142578125), (232.08912658691406, 3130.17333984375), (233.09477233886719, 3062.0947265625), (235.07553100585938, 2690.28125), (247.07582092285156, 3868.777099609375), (250.34588623046875, 2208.65283203125), (260.0838623046875, 27636.232421875), (261.09048461914062, 12892.884765625), (263.07073974609375, 9625.85546875), (274.06076049804688, 3190.340087890625), (275.07049560546875, 3944.254638671875), (277.08615112304688, 12739.8671875), (278.09417724609375, 12881.669921875), (288.07791137695312, 11022.619140625), (289.08441162109375, 12321.3837890625), (290.09188842773438, 3601.791748046875), (291.0648193359375, 20633.6484375), (291.09780883789062, 3475.6865234375), (293.0804443359375, 3040.846435546875), (293.11453247070312, 5183.31982421875), (295.09274291992188, 2473.11474609375), (305.079833984375, 23375.384765625), (306.08892822265625, 60696.73046875), (307.09539794921875, 10383.40234375), (308.0679931640625, 2939.616943359375), (318.08740234375, 4801.4921875), (319.05996704101562, 5490.65771484375), (320.06982421875, 6972.0048828125), (320.10406494140625, 17514.595703125), (321.11233520507812, 52277.34765625), (323.09136962890625, 26920.197265625), (333.07440185546875, 15310.2568359375), (334.08154296875, 17655.048828125), (335.09066772460938, 43962.65234375), (336.09698486328125, 5239.83642578125), (338.11294555664062, 3195.22314453125), (348.09637451171875, 3959.56201171875), (349.10739135742188, 58385.77734375), (350.11331176757812, 29348.208984375), (351.08587646484375, 87049.0625), (351.1258544921875, 3171.494873046875), (352.08935546875, 5505.67724609375), (366.10980224609375, 76537.0703125), (367.1119384765625, 11308.65234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WKRCSOAPKREAOF-ANYOKISRSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.16420269857E-4,"WKRCSOAPKREAOF-ANYOKISRSA-N",173418,null,null,"No description","C20H22O6",{"$nulls":3},"InChI=1S/C20H22O6/c1-6-7-20(5)13-9(4)11-12(17(24)18(13)26-19(20)25)14(21)10(8(2)3)15(22)16(11)23/h6,8,19,22,24-25H,1,7H2,2-5H3/t19?,20-/m0/s1","WKRCSOAPKREAOF-ANYOKISRSA-N",{"$nulls":6},358.141638424,"Untitled","InChI=1S/C20H22O6/c1-6-7-20(5)13-9(4)11-12(17(24)18(13)26-19(20)25)14(21)10(8(2)3)15(22)16(11)23/h6,8,19,22,24-25H,1,7H2,2-5H3","WKRCSOAPKREAOF-UHFFFAOYSA-N","InChI=1S/C20H22O6/c1-6-7-20(5)13-9(4)11-12(17(24)18(13)26-19(20)25)14(21)10(8(2)3)15(22)16(11)23/h6,8,19,22,24-25H,1,7H2,2-5H3/t19?,20-/m0/s1","WKRCSOAPKREAOF-ANYOKISRSA-N",0,0,0,{"$nulls":5},173418,null,null,"No description","C20H22O6",{"$nulls":3},"InChI=1S/C20H22O6/c1-6-7-20(5)13-9(4)11-12(17(24)18(13)26-19(20)25)14(21)10(8(2)3)15(22)16(11)23/h6,8,19,22,24-25H,1,7H2,2-5H3/t19?,20-/m0/s1","WKRCSOAPKREAOF-ANYOKISRSA-N",{"$nulls":6},358.141638424,"Untitled","InChI=1S/C20H22O6/c1-6-7-20(5)13-9(4)11-12(17(24)18(13)26-19(20)25)14(21)10(8(2)3)15(22)16(11)23/h6,8,19,22,24-25H,1,7H2,2-5H3","WKRCSOAPKREAOF-UHFFFAOYSA-N","InChI=1S/C20H22O6/c1-6-7-20(5)13-9(4)11-12(17(24)18(13)26-19(20)25)14(21)10(8(2)3)15(22)16(11)23/h6,8,19,22,24-25H,1,7H2,2-5H3/t19?,20-/m0/s1","WKRCSOAPKREAOF-ANYOKISRSA-N",0,0,0,{"$nulls":5},3973,"AN2","WaterND",-568093.1914,231116.155649,-2.45804188722,0.0492501607809,"381.1339@4.65",0.156188800647,4.65]
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group at position 4, a hydroxy group at position 4 and a prop-2-en-1-yl group at position 2 which in turn is substituted by s a 3-hydroxy-4-methoxyphenyl group at position 1 . It has been isolated from Pterocarpus santalinus.","C20H22O6",{"$nulls":3},"InChI=1S/C20H22O6/c1-5-14(13-6-7-18(25-3)17(23)8-13)15-11-20(24,10-12(2)21)19(26-4)9-16(15)22/h5-9,11,14,23-24H,1,10H2,2-4H3/t14-,20?/m0/s1","YIMDSLZENLJYDM-PVCZSOGJSA-N",{"$nulls":6},358.141638424,"CHEBI:67390","InChI=1S/C20H22O6/c1-5-14(13-6-7-18(25-3)17(23)8-13)15-11-20(24,10-12(2)21)19(26-4)9-16(15)22/h5-9,11,14,23-24H,1,10H2,2-4H3","YIMDSLZENLJYDM-UHFFFAOYSA-N","InChI=1S/C20H22O6/c1-5-14(13-6-7-18(25-3)17(23)8-13)15-11-20(24,10-12(2)21)19(26-4)9-16(15)22/h5-9,11,14,23-24H,1,10H2,2-4H3/t14-,20?/m0/s1","YIMDSLZENLJYDM-PVCZSOGJSA-N",0,1,0,53262824,"http://pubchem.ncbi.nlm.nih.gov/compound/53262824","chebi","CHEBI:67390///Pterolinus Ha///Pterolinus Hb///CHEMBL1801606///4-hydroxy-2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one",null,147658,"CHEBI:67390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67390","A cyclic ketone that is cyclohexa-2,5-dien-1-one substituted by a methoxy group at position 5, a 2-oxopropyl group at position 4, a hydroxy group at position 4 and a prop-2-en-1-yl group at position 2 which in turn is substituted by s a 3-hydroxy-4-methoxyphenyl group at position 1 . It has been isolated from Pterocarpus santalinus.","C20H22O6",{"$nulls":3},"InChI=1S/C20H22O6/c1-5-14(13-6-7-18(25-3)17(23)8-13)15-11-20(24,10-12(2)21)19(26-4)9-16(15)22/h5-9,11,14,23-24H,1,10H2,2-4H3/t14-,20?/m0/s1","YIMDSLZENLJYDM-PVCZSOGJSA-N",{"$nulls":6},358.141638424,"CHEBI:67390","InChI=1S/C20H22O6/c1-5-14(13-6-7-18(25-3)17(23)8-13)15-11-20(24,10-12(2)21)19(26-4)9-16(15)22/h5-9,11,14,23-24H,1,10H2,2-4H3","YIMDSLZENLJYDM-UHFFFAOYSA-N","InChI=1S/C20H22O6/c1-5-14(13-6-7-18(25-3)17(23)8-13)15-11-20(24,10-12(2)21)19(26-4)9-16(15)22/h5-9,11,14,23-24H,1,10H2,2-4H3/t14-,20?/m0/s1","YIMDSLZENLJYDM-PVCZSOGJSA-N",0,1,0,53262824,"http://pubchem.ncbi.nlm.nih.gov/compound/53262824","chebi","CHEBI:67390///Pterolinus Ha///Pterolinus Hb///CHEMBL1801606///4-hydroxy-2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one",null,8134,"AN2","WaterND",-335666.363275,31696.9354566,-10.5898680248,{"v":4.17353210513e-05,"d":"4.17E-05"},"381.3522@7.29",0.0015511960475,7.29]
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(336.0972900390625, 27840.953125), (337.10726928710938, 7403.21484375), (338.1136474609375, 29486.474609375), (348.10009765625, 26020.26171875), (349.10745239257812, 213909.46875), (349.61492919921875, 8414.1328125), (350.11395263671875, 114744.90625), (351.08645629882812, 374450.71875), (352.09091186523438, 35802.59765625), (353.13943481445312, 5129.583984375), (366.11041259765625, 325769.1875), (367.11328125, 43353.11328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CMVSDEZYOMTDLW-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0500107696261,"CMVSDEZYOMTDLW-UHFFFAOYSA-N",16691,"CHEBI:115667","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:115667",null,"C20H17FN4O3",{"$nulls":3},"InChI=1S/C20H17FN4O3/c1-12-19(13(2)25(23-12)11-14-5-7-15(21)8-6-14)22-20(26)16-10-18(28-24-16)17-4-3-9-27-17/h3-10H,11H2,1-2H3,(H,22,26)","CMVSDEZYOMTDLW-UHFFFAOYSA-N",{"$nulls":6},380.128468624,"SMR000023450","InChI=1S/C20H17FN4O3/c1-12-19(13(2)25(23-12)11-14-5-7-15(21)8-6-14)22-20(26)16-10-18(28-24-16)17-4-3-9-27-17/h3-10H,11H2,1-2H3,(H,22,26)","CMVSDEZYOMTDLW-UHFFFAOYSA-N","InChI=1S/C20H17FN4O3/c1-12-19(13(2)25(23-12)11-14-5-7-15(21)8-6-14)22-20(26)16-10-18(28-24-16)17-4-3-9-27-17/h3-10H,11H2,1-2H3,(H,22,26)","CMVSDEZYOMTDLW-UHFFFAOYSA-N",0,1,0,3244386,"http://pubchem.ncbi.nlm.nih.gov/compound/3244386","chebi","SMR000023450///MLS000087227///ST50677991///N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-(2-furyl)isoxazole-3-carboxamide///N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide///AC1MMTYX///MLS002586353///CHEMBL1455701///BDBM73321///cid_3244386///HMS2436C12///ZINC2465636///ZINC02465636///AKOS001804478///MCULE-4566036714///EU-0023742///N-[1-(4-fluorobenzyl)-3,5-dimethyl-pyrazol-4-yl]-5-(2-furyl)isoxazole-3-carboxamide///N-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-pyrazolyl]-5-(2-furanyl)-3-isoxazolecarboxamide///N-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide///N-{1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl}(5-(2-furyl)isoxazol-3- yl)carboxamide",null,16691,"CHEBI:115667","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:115667",null,"C20H17FN4O3",{"$nulls":3},"InChI=1S/C20H17FN4O3/c1-12-19(13(2)25(23-12)11-14-5-7-15(21)8-6-14)22-20(26)16-10-18(28-24-16)17-4-3-9-27-17/h3-10H,11H2,1-2H3,(H,22,26)","CMVSDEZYOMTDLW-UHFFFAOYSA-N",{"$nulls":6},380.128468624,"SMR000023450","InChI=1S/C20H17FN4O3/c1-12-19(13(2)25(23-12)11-14-5-7-15(21)8-6-14)22-20(26)16-10-18(28-24-16)17-4-3-9-27-17/h3-10H,11H2,1-2H3,(H,22,26)","CMVSDEZYOMTDLW-UHFFFAOYSA-N","InChI=1S/C20H17FN4O3/c1-12-19(13(2)25(23-12)11-14-5-7-15(21)8-6-14)22-20(26)16-10-18(28-24-16)17-4-3-9-27-17/h3-10H,11H2,1-2H3,(H,22,26)","CMVSDEZYOMTDLW-UHFFFAOYSA-N",0,1,0,3244386,"http://pubchem.ncbi.nlm.nih.gov/compound/3244386","chebi","SMR000023450///MLS000087227///ST50677991///N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-(2-furyl)isoxazole-3-carboxamide///N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide///AC1MMTYX///MLS002586353///CHEMBL1455701///BDBM73321///cid_3244386///HMS2436C12///ZINC2465636///ZINC02465636///AKOS001804478///MCULE-4566036714///EU-0023742///N-[1-(4-fluorobenzyl)-3,5-dimethyl-pyrazol-4-yl]-5-(2-furyl)isoxazole-3-carboxamide///N-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-pyrazolyl]-5-(2-furanyl)-3-isoxazolecarboxamide///N-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide///N-{1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl}(5-(2-furyl)isoxazol-3- yl)carboxamide",null,7430,"AN2","WaterND",-480738.96485,52080.5496016,-9.23068148334,{"v":9.12550971256e-05,"d":"9.13E-05"},"381.3519@7.41",0.00259342534563,7.41]
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[396,2.3853469,5933938,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.670269012451172, 2433.195556640625), (57.414169311523438, 5662.15185546875), (65.142539978027344, 2743.6298828125), (86.156288146972656, 2993.82470703125), (90.9652099609375, 2880.986083984375), (97.462799072265625, 3187.867919921875), (149.67387390136719, 3509.93505859375), (174.09104919433594, 3469.36279296875), (185.04214477539062, 76710.9921875), (203.05233764648438, 6201.1904296875), (216.0263671875, 4955.560546875), (233.00152587890625, 2746.50537109375), (233.8436279296875, 2864.28076171875), (234.03727722167969, 133863.03125), (235.04010009765625, 4859.48095703125), (237.06919860839844, 3349.556640625), (252.96705627441406, 4498.73828125), (271.89962768554688, 2941.8017578125), (308.97048950195312, 3038.91455078125), (378.99716186523438, 3358.350341796875), (381.06671142578125, 7118.49609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AVEFAUDTSHGJQO-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00165053057169,"AVEFAUDTSHGJQO-UHFFFAOYSA-N",5979,"CHEBI:90900///CHEBI:90899","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90900///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90899","A monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of violaceinic acid. Conjugate base of violaceinic acid. Major structure at pH 7.3.","C21H15N3O4",{"$nulls":3},"InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)","AVEFAUDTSHGJQO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14324",373.10625596,"violaceinic acid ///violaceinate","InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)","AVEFAUDTSHGJQO-UHFFFAOYSA-N","InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)","AVEFAUDTSHGJQO-UHFFFAOYSA-N",0,1,0,90658117,"http://pubchem.ncbi.nlm.nih.gov/compound/90658117","chebi///metacyc","violaceinate///violaceinic acid///violaceinate",null,5979,"CHEBI:90900///CHEBI:90899","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90900///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90899","A monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of violaceinic acid. Conjugate base of violaceinic acid. Major structure at pH 7.3.","C21H15N3O4",{"$nulls":3},"InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)","AVEFAUDTSHGJQO-UHFFFAOYSA-N",{"$nulls":5},"CPD-14324",373.10625596,"violaceinic acid ///violaceinate","InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)","AVEFAUDTSHGJQO-UHFFFAOYSA-N","InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)","AVEFAUDTSHGJQO-UHFFFAOYSA-N",0,1,0,90658117,"http://pubchem.ncbi.nlm.nih.gov/compound/90658117","chebi///metacyc","violaceinate///violaceinic acid///violaceinate",null,611,"AN2","WaterND",-12166361.36,3132771.22478,-3.88357798481,0.00813693694138,"396.0908@2.85",0.0477230332914,2.85]
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7-dehydro-///porifersta-5,7,22E-trienol///.delta.5,7,22-Stigmastatrienol///OQMZNAMGEHIHNN-ZIJHXTSPSA-N///Stigmasta-5,7,22-trien-3.beta.-ol///24R-stigmasta-5,7,22-trien-3beta-ol///(24S)-Stigmasta-5,7,22-trien-3.beta.-ol///Stigmasta-5,7,22-trien-3-ol, 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7-dehydro-///porifersta-5,7,22E-trienol///.delta.5,7,22-Stigmastatrienol///OQMZNAMGEHIHNN-ZIJHXTSPSA-N///Stigmasta-5,7,22-trien-3.beta.-ol///24R-stigmasta-5,7,22-trien-3beta-ol///(24S)-Stigmasta-5,7,22-trien-3.beta.-ol///Stigmasta-5,7,22-trien-3-ol, (3.beta.)-///(22E,24R)-24-ethylcholesta-5,7,22-trien-3-beta-ol///19432-13-4",null,825,"AN2","WaterND",-8879771.90075,3403754.03596,-2.60881714922,0.0401841105544,"411.1269@2.72",0.135835583458,2.72]
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acylation of the hydroxy group of cholesterol by acetic acid.","C29H48O2",{"$nulls":3},"InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1","XUGISPSHIFXEHZ-VEVYEIKRSA-N",{"$nulls":3},"LMST01010245","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01010245",null,428.365430776,"Cholesteryl acetate","InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3","XUGISPSHIFXEHZ-UHFFFAOYSA-N","InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1","XUGISPSHIFXEHZ-VEVYEIKRSA-N",0,1,0,2723897,"http://pubchem.ncbi.nlm.nih.gov/compound/2723897","chebi///lipidmaps","Cholesteryl acetate///3b-Acetoxycholest-5-ene///Cholesterol acetate///604-35-3///3beta-Acetoxycholest-5-ene///3beta-Acetoxy-5-cholestene///UNII-OTA9A3781T///OTA9A3781T///Cholest-5-en-3beta-ol acetate///Cholest-5-en-3beta-yl acetate///CHEBI:78242///5-Cholesten-3beta-ol 3-acetate///XUGISPSHIFXEHZ-VEVYEIKRSA-N///(3beta)-cholest-5-en-3-yl acetate///3beta-Hydroxy-5-cholestene 3-acetate///Cholesterin acetate///3-Cholesteryl acetate///Cholesterol 3-acetate///(-)-Cholesteryl acetate///CCRIS 5350///Cholest-5-en-3-yl acetate #///Cholest-5-en-3-beta-yl acetate///NSC 8799///EINECS 210-066-4///Acetyl Cholesterol///Cholest-5-en-3-ol (3beta)-, acetate///AI3-24120///3a-Cholesterol acetate///cholesterol 3beta-acetate///AC1MC3U3///Cholesterol, acetate (8CI)///SCHEMBL25655///Acetic Acid Cholesterol Ester///151114_ALDRICH///CHEMBL3138728///26750_FLUKA///BB_NC-0607///ZINC3861169///(3beta)-cholest-5-en-3-ol acetate///ANW-33498///LMST01010245///MFCD00003636///ZINC03861169///AKOS015955666///MCULE-2659782471///AJ-46138///AK126506///KB-234751///TC-122243///ST24028626",null,143992,"CHEBI:78242","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78242","A cholesterol ester obtained by formal acylation of the hydroxy group of cholesterol by acetic acid.","C29H48O2",{"$nulls":3},"InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1","XUGISPSHIFXEHZ-VEVYEIKRSA-N",{"$nulls":3},"LMST01010245","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01010245",null,428.365430776,"Cholesteryl 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5350///Cholest-5-en-3-yl acetate #///Cholest-5-en-3-beta-yl acetate///NSC 8799///EINECS 210-066-4///Acetyl Cholesterol///Cholest-5-en-3-ol (3beta)-, acetate///AI3-24120///3a-Cholesterol acetate///cholesterol 3beta-acetate///AC1MC3U3///Cholesterol, acetate (8CI)///SCHEMBL25655///Acetic Acid Cholesterol Ester///151114_ALDRICH///CHEMBL3138728///26750_FLUKA///BB_NC-0607///ZINC3861169///(3beta)-cholest-5-en-3-ol acetate///ANW-33498///LMST01010245///MFCD00003636///ZINC03861169///AKOS015955666///MCULE-2659782471///AJ-46138///AK126506///KB-234751///TC-122243///ST24028626",null,4870,"AN2","WaterND",-4066943.30077,1614329.1347,-2.51927764503,0.0453313081298,"429.3732@9.72",0.147727703071,9.72]
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5-dihydroxyacetophenone///3,5-dihydroxy acetophenone///AC1Q1JN3///KP7R433NNR///3'-5'-dihydroxyacetophenone///SCHEMBL96189///3',5'-dihydroxy acetophenone///224596_ALDRICH///CTK1H3536///3',5'-DIHYDROXYACETOPHE///BB_SC-6878///KST-1B4896///ACN-S003554///ZINC2242686///1-(3,5-dihydroxy-phenyl)-ethanone///EINECS 257-480-1///1-(3,5-Dihydroxyphenyl)ethanone #///ANW-31357///AR-1B1282///BBL027376///BDBM50255980///MFCD00002290///SBB063186///STL373486///3',5'-Dihydroxyphenyl Methyl Ketone///AKOS007930544///AB00220///AC-1972///FS-1636///MCULE-7845313163///TRA0046939///VZ25283",null,136383,{"$nulls":3},"C8H8O3","HMDB29662","http://www.hmdb.ca/metabolites/HMDB29662",null,"InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3","WQXWIKCZNIGMAP-UHFFFAOYSA-N",{"$nulls":6},152.047344116,"3',5'-Dihydroxyacetophenone","InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3","WQXWIKCZNIGMAP-UHFFFAOYSA-N","InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3","WQXWIKCZNIGMAP-UHFFFAOYSA-N",0,1,0,103993,"http://pubchem.ncbi.nlm.nih.gov/compound/103993","hmdb","3',5'-Dihydroxyacetophenone///51863-60-6///3,5-Dihydroxyacetophenone///1-(3,5-Dihydroxyphenyl)ethanone///5-Acetylresorcinol///1-(3,5-Dihydroxyphenyl)-ethanone///1-(3,5-Dihydroxyphenyl)ethan-1-one///1-acetyl-3,5-dihydroxybenzene///CHEMBL507042///WQXWIKCZNIGMAP-UHFFFAOYSA-N///ethanone, 1-(3,5-dihydroxyphenyl)///Ethanone, 1-(3,5-dihydroxyphenyl)-///ZINC02242686///PubChem3390///ACMC-209kwf///AC1L2VWP///AC1Q5DIC///UNII-KP7R433NNR///3, 5-dihydroxyacetophenone///3,5-dihydroxy acetophenone///AC1Q1JN3///KP7R433NNR///3'-5'-dihydroxyacetophenone///SCHEMBL96189///3',5'-dihydroxy acetophenone///224596_ALDRICH///CTK1H3536///3',5'-DIHYDROXYACETOPHE///BB_SC-6878///KST-1B4896///ACN-S003554///ZINC2242686///1-(3,5-dihydroxy-phenyl)-ethanone///EINECS 257-480-1///1-(3,5-Dihydroxyphenyl)ethanone #///ANW-31357///AR-1B1282///BBL027376///BDBM50255980///MFCD00002290///SBB063186///STL373486///3',5'-Dihydroxyphenyl Methyl Ketone///AKOS007930544///AB00220///AC-1972///FS-1636///MCULE-7845313163///TRA0046939///VZ25283",null,2862,"AN2","WaterND",1132423.08982,399487.584239,2.83468907296,0.0297738246396,"153.0547@2.57",0.111174556601,2.57]
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2,5-dihydro-2,5-dimethoxy-///WXFWXFIWDGJRSC-UHFFFAOYSA-N///2,5-Dihydro-2,5-Dimethoxyfuran, Cis+Trans///NSC43243///DMDF///PubChem6933///AC1L2WDD///KSC490Q3D///D134104_ALDRICH///SCHEMBL301890///AC1Q55X7///CTK3J0831///Furan,5-dihydro-2,5-dimethoxy-///BB_SC-6551///EINECS 206-367-5///ANW-27598///AR-1D4356///BBL027425///NSC 43243///NSC-43243///STL146444///2,5-Dihydro-2,5-dimethoxyfuran,c&t///2,5-Dimethoxy-2,5-dihydrofuran,c&t///AKOS005720833///AKOS025243306///AM81810///LS40906///MCULE-1362810729///TRA0069826///AK109230///AN-44357///HE009176///HE228828///KB-17963///DB-020091///ST2415868///TR-013947///I14-4498///Q-200198///F0001-0980///2,5-Dihydro-2,5-dimethoxyfuran, mixture of cis and trans///2,5-Dimethoxy-2,5-dihydrofuran, mixture of cis and trans",null,138217,{"$nulls":3},"C6H10O3",{"$nulls":3},"InChI=1S/C6H10O3/c1-7-5-3-4-6(8-2)9-5/h3-6H,1-2H3","WXFWXFIWDGJRSC-UHFFFAOYSA-N",{"$nulls":6},130.06299418,"2,5-Dimethoxy-2,5-dihydrofuran","InChI=1S/C6H10O3/c1-7-5-3-4-6(8-2)9-5/h3-6H,1-2H3","WXFWXFIWDGJRSC-UHFFFAOYSA-N","InChI=1S/C6H10O3/c1-7-5-3-4-6(8-2)9-5/h3-6H,1-2H3","WXFWXFIWDGJRSC-UHFFFAOYSA-N",0,1,0,78974,"http://pubchem.ncbi.nlm.nih.gov/compound/78974","wikidata","2,5-Dimethoxy-2,5-dihydrofuran///332-77-4///2,5-Dihydro-2,5-dimethoxyfuran///Furan, 2,5-dihydro-2,5-dimethoxy-///WXFWXFIWDGJRSC-UHFFFAOYSA-N///2,5-Dihydro-2,5-Dimethoxyfuran, Cis+Trans///NSC43243///DMDF///PubChem6933///AC1L2WDD///KSC490Q3D///D134104_ALDRICH///SCHEMBL301890///AC1Q55X7///CTK3J0831///Furan,5-dihydro-2,5-dimethoxy-///BB_SC-6551///EINECS 206-367-5///ANW-27598///AR-1D4356///BBL027425///NSC 43243///NSC-43243///STL146444///2,5-Dihydro-2,5-dimethoxyfuran,c&t///2,5-Dimethoxy-2,5-dihydrofuran,c&t///AKOS005720833///AKOS025243306///AM81810///LS40906///MCULE-1362810729///TRA0069826///AK109230///AN-44357///HE009176///HE228828///KB-17963///DB-020091///ST2415868///TR-013947///I14-4498///Q-200198///F0001-0980///2,5-Dihydro-2,5-dimethoxyfuran, mixture of cis and trans///2,5-Dimethoxy-2,5-dihydrofuran, mixture of cis and trans",null,1315,"AN2","WaterND",1012330.6499,390547.767819,2.59207895503,0.0410970021337,"153.0547@2.15",0.137998632457,2.15]
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It is used in the manufacture of pharmaceuticals, pesticides, fungicides and dyes.","C8H8O3","HMDB31609","http://www.hmdb.ca/metabolites/HMDB31609",null,"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","LCPDWSOZIOUXRV-UHFFFAOYSA-N",null,"C02181","http://www.genome.jp/dbget-bin/www_bget?C02181",null,null,"CPD-10902",152.047344116,"PHENOXYACETIC ACID","InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","LCPDWSOZIOUXRV-UHFFFAOYSA-N","InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","LCPDWSOZIOUXRV-UHFFFAOYSA-N",0,1,0,19188,"http://pubchem.ncbi.nlm.nih.gov/compound/19188","chebi///wikidata///metacyc///hmdb","PHENOXYACETIC ACID///2-phenoxyacetic acid///122-59-8///Phenoxyethanoic acid///Glycolic acid phenyl ether///Acetic acid, phenoxy-///Phenoxy acetic acid///Glycol acid phenyl ether///Phenoxyacetate///o-Phenylglycolic acid///Phenoxyessigsaeure///Acetic acid, 2-phenoxy-///Glycollic acid phenyl ether///Acide phenoxyacetique///Glycolic acid, phenyl ether///Phenylglycolic acid, O-///phenoxacetic acid///Phenoxy-Acetic Acid///Acide phenoxyacetique [French]///CHEBI:8075///POA///NSC 9810///Phenyl ether glycolic acid///UNII-YRC253429Q///FEMA No. 2872///CCRIS 7275///LCPDWSOZIOUXRV-UHFFFAOYSA-N///EINECS 204-556-7///BRN 0907949///NCGC00091151-01///AI3-06295///DSSTox_CID_5873///DSSTox_RID_77956///DSSTox_GSID_25873///CAS-122-59-8///2-phenoxy-acetic acid///2-phenoxyethanoic acid///Aceticacid, 2-phenoxy-///AC1L2DMR///ACMC-1BC4K///bmse000742///Epitope ID:122699///SCHEMBL8127///KSC175G6B///MLS002454438///W287202_ALDRICH///158518_ALDRICH///34366_RIEDEL///AC1Q766M///CHEMBL173521///34366_FLUKA///77740_FLUKA///CTK0H5360///LCPDWSOZIOUXRV-UHFFFAOYSA-///NSC9810///BB_SC-6261///HMS1783L04///HMS3039A16///YRC253429Q///ZINC331715///NSC-9810///Tox21_111092///Tox21_201854///Tox21_303164///ANW-17998///BBL015276///LS-667///SBB040522///STK300005///AKOS000103786///Tox21_111092_1///BS-3837///MCULE-5625991303///NE10307///RP21576///RP21582///TRA0035270///TRA0056289///NCGC00091151-02///NCGC00091151-04///NCGC00257086-01///NCGC00259403-01///AJ-19455///AK-76874///AN-22879///KB-59538///OR034297///OR225344///SMR001372021///AB1003496///TR-003610///FT-0658310///P0107///ST24028125///ST45061459///C02181///4-06-00-00634 (Beilstein Handbook Reference)///AC-907/25014208///3B4-1074///I14-7737///T5319314///F0777-0784///InChI=1/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",null,66420,"CHEBI:38846///CHEBI:8075","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38846///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8075","A monocarboxylic acid anion that is the conjugate base of phenoxyacetic acid.///A monocarboxylic acid that is the O-phenyl derivative of glycolic acid. It is used in the manufacture of pharmaceuticals, pesticides, fungicides and dyes.","C8H8O3","HMDB31609","http://www.hmdb.ca/metabolites/HMDB31609",null,"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","LCPDWSOZIOUXRV-UHFFFAOYSA-N",null,"C02181","http://www.genome.jp/dbget-bin/www_bget?C02181",null,null,"CPD-10902",152.047344116,"PHENOXYACETIC ACID","InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","LCPDWSOZIOUXRV-UHFFFAOYSA-N","InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","LCPDWSOZIOUXRV-UHFFFAOYSA-N",0,1,0,19188,"http://pubchem.ncbi.nlm.nih.gov/compound/19188","chebi///wikidata///metacyc///hmdb","PHENOXYACETIC ACID///2-phenoxyacetic acid///122-59-8///Phenoxyethanoic acid///Glycolic acid phenyl ether///Acetic acid, phenoxy-///Phenoxy acetic acid///Glycol acid phenyl ether///Phenoxyacetate///o-Phenylglycolic acid///Phenoxyessigsaeure///Acetic acid, 2-phenoxy-///Glycollic acid phenyl ether///Acide phenoxyacetique///Glycolic acid, phenyl ether///Phenylglycolic acid, O-///phenoxacetic acid///Phenoxy-Acetic Acid///Acide phenoxyacetique [French]///CHEBI:8075///POA///NSC 9810///Phenyl ether glycolic acid///UNII-YRC253429Q///FEMA No. 2872///CCRIS 7275///LCPDWSOZIOUXRV-UHFFFAOYSA-N///EINECS 204-556-7///BRN 0907949///NCGC00091151-01///AI3-06295///DSSTox_CID_5873///DSSTox_RID_77956///DSSTox_GSID_25873///CAS-122-59-8///2-phenoxy-acetic acid///2-phenoxyethanoic acid///Aceticacid, 2-phenoxy-///AC1L2DMR///ACMC-1BC4K///bmse000742///Epitope ID:122699///SCHEMBL8127///KSC175G6B///MLS002454438///W287202_ALDRICH///158518_ALDRICH///34366_RIEDEL///AC1Q766M///CHEMBL173521///34366_FLUKA///77740_FLUKA///CTK0H5360///LCPDWSOZIOUXRV-UHFFFAOYSA-///NSC9810///BB_SC-6261///HMS1783L04///HMS3039A16///YRC253429Q///ZINC331715///NSC-9810///Tox21_111092///Tox21_201854///Tox21_303164///ANW-17998///BBL015276///LS-667///SBB040522///STK300005///AKOS000103786///Tox21_111092_1///BS-3837///MCULE-5625991303///NE10307///RP21576///RP21582///TRA0035270///TRA0056289///NCGC00091151-02///NCGC00091151-04///NCGC00257086-01///NCGC00259403-01///AJ-19455///AK-76874///AN-22879///KB-59538///OR034297///OR225344///SMR001372021///AB1003496///TR-003610///FT-0658310///P0107///ST24028125///ST45061459///C02181///4-06-00-00634 (Beilstein Handbook Reference)///AC-907/25014208///3B4-1074///I14-7737///T5319314///F0777-0784///InChI=1/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",null,1315,"AN2","WaterND",1012330.6499,390547.767819,2.59207895503,0.0410970021337,"153.0547@2.15",0.137998632457,2.15]
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80710.0), (159.06611633300781, 3199.744384765625), (159.09281921386719, 26554.685546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WTARULDDTDQWMU-IUCAKERBSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.08244608076E-4,"WTARULDDTDQWMU-IUCAKERBSA-N",136961,"CHEBI:28359","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28359","The (1S,5S)-enantiomer of beta-pinene.","C10H16","HMDB36559","http://www.hmdb.ca/metabolites/HMDB36559",null,"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1","WTARULDDTDQWMU-IUCAKERBSA-N",null,"C06307","http://www.genome.jp/dbget-bin/www_bget?C06307","LMPR0102120013","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0102120013","CPD-4891",136.125200512,"(-)-beta-Pinene","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3","WTARULDDTDQWMU-UHFFFAOYSA-N","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1","WTARULDDTDQWMU-IUCAKERBSA-N",0,1,0,440967,"http://pubchem.ncbi.nlm.nih.gov/compound/440967","chebi///lipidmaps///metacyc///hmdb","(-)-beta-Pinene///18172-67-3///(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane///(1S)-(-)-beta-Pinene///(-)-nopinene///(-)-b-Pinene///UNII-AFN153A7SU///(1S)-(1)-beta-Pinene///(-)-(1S,5S)-beta-pinene///CHEBI:28359///(1S,5S)-2(10)-Pinene///(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane///Terbenthene///Rosemarel///(-)-Pin-2(10)-ene///l-beta-Pinene///beta-Pinene (natural)///(1S,5S)-6,6-dimethyl-2-methylene-norpinane///(1S)-(-)-b-Pinene///(-)-2(10)-Pinene///FEMA No. 2903///CCRIS 3201///HSDB 5615///(1S,5S)-2-(10)-Pinene///EINECS 204-872-5///EINECS 242-060-2///EINECS 245-424-9///B-pinene///Laevo-b-pinene///NSC 21447///L-b-Pinene///AI3-24483///(-)-?-Pinene///(1S,5S)-beta-pinene///AC1L9AAM///(1)-6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptane///(1S)-(1)-b-Pinene///AFN153A7SU///DSSTox_CID_21184///DSSTox_RID_79640///DSSTox_GSID_41184///1S,5S-(-)-beta-Pinene///W290300_ALDRICH///Bicyclo(3.1.1)heptane, 6,6-dimethyl-2-methylene-, (1S,5S)-///112089_ALDRICH///402753_ALDRICH///CHEMBL3184774///80609_FLUKA///(1S,5S)-pin-2(10)-ene///ZINC1530385",null,136961,"CHEBI:28359","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28359","The (1S,5S)-enantiomer of beta-pinene.","C10H16","HMDB36559","http://www.hmdb.ca/metabolites/HMDB36559",null,"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1","WTARULDDTDQWMU-IUCAKERBSA-N",null,"C06307","http://www.genome.jp/dbget-bin/www_bget?C06307","LMPR0102120013","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0102120013","CPD-4891",136.125200512,"(-)-beta-Pinene","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3","WTARULDDTDQWMU-UHFFFAOYSA-N","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1","WTARULDDTDQWMU-IUCAKERBSA-N",0,1,0,440967,"http://pubchem.ncbi.nlm.nih.gov/compound/440967","chebi///lipidmaps///metacyc///hmdb","(-)-beta-Pinene///18172-67-3///(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane///(1S)-(-)-beta-Pinene///(-)-nopinene///(-)-b-Pinene///UNII-AFN153A7SU///(1S)-(1)-beta-Pinene///(-)-(1S,5S)-beta-pinene///CHEBI:28359///(1S,5S)-2(10)-Pinene///(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane///Terbenthene///Rosemarel///(-)-Pin-2(10)-ene///l-beta-Pinene///beta-Pinene (natural)///(1S,5S)-6,6-dimethyl-2-methylene-norpinane///(1S)-(-)-b-Pinene///(-)-2(10)-Pinene///FEMA No. 2903///CCRIS 3201///HSDB 5615///(1S,5S)-2-(10)-Pinene///EINECS 204-872-5///EINECS 242-060-2///EINECS 245-424-9///B-pinene///Laevo-b-pinene///NSC 21447///L-b-Pinene///AI3-24483///(-)-?-Pinene///(1S,5S)-beta-pinene///AC1L9AAM///(1)-6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptane///(1S)-(1)-b-Pinene///AFN153A7SU///DSSTox_CID_21184///DSSTox_RID_79640///DSSTox_GSID_41184///1S,5S-(-)-beta-Pinene///W290300_ALDRICH///Bicyclo(3.1.1)heptane, 6,6-dimethyl-2-methylene-, (1S,5S)-///112089_ALDRICH///402753_ALDRICH///CHEMBL3184774///80609_FLUKA///(1S,5S)-pin-2(10)-ene///ZINC1530385",null,1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,2.28]
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0.00054857990946]",{"v":9.07337946744e-05,"d":"9.07E-05"},"ZKXYHQFGFMZPPJ-UHFFFAOYSA-N",154762,"CHEBI:90015","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90015",null,"C10H16","HMDB61792","http://www.hmdb.ca/metabolites/HMDB61792",null,"InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5H,1,6-7H2,2-4H3","ZKXYHQFGFMZPPJ-UHFFFAOYSA-N",{"$nulls":6},136.125200512,"3-Methylene-1,5,5-trimethylcyclohexene","InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5H,1,6-7H2,2-4H3","ZKXYHQFGFMZPPJ-UHFFFAOYSA-N","InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5H,1,6-7H2,2-4H3","ZKXYHQFGFMZPPJ-UHFFFAOYSA-N",0,1,0,140110,"http://pubchem.ncbi.nlm.nih.gov/compound/140110","chebi///hmdb","3-Methylene-1,5,5-trimethylcyclohexene///16609-28-2///1,5,5-trimethyl-3-methylidenecyclohexene///Cyclohexene, 1,5,5-trimethyl-3-methylene-///1,5,5-trimethyl-3-methylidenecyclohex-1-ene///3-METHYLENE 1,5,5-TRIMETHYL CYCLOHEXENE-1///AC1L3G97///ZKXYHQFGFMZPPJ-UHFFFAOYSA-N///ZINC1744579///AKOS006273220///1,5,5-Trimethyl-3-methylenecyclohexene///3-methylene-1,5,5-trimethyl cyclohexene///CJ-29596///KB-32630///OR009775///OR120964///DB-043641///FT-0637383///1,5,5-Trimethyl-3-methylene-1-cyclohexene #",null,154762,"CHEBI:90015","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90015",null,"C10H16","HMDB61792","http://www.hmdb.ca/metabolites/HMDB61792",null,"InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5H,1,6-7H2,2-4H3","ZKXYHQFGFMZPPJ-UHFFFAOYSA-N",{"$nulls":6},136.125200512,"3-Methylene-1,5,5-trimethylcyclohexene","InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5H,1,6-7H2,2-4H3","ZKXYHQFGFMZPPJ-UHFFFAOYSA-N","InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5H,1,6-7H2,2-4H3","ZKXYHQFGFMZPPJ-UHFFFAOYSA-N",0,1,0,140110,"http://pubchem.ncbi.nlm.nih.gov/compound/140110","chebi///hmdb","3-Methylene-1,5,5-trimethylcyclohexene///16609-28-2///1,5,5-trimethyl-3-methylidenecyclohexene///Cyclohexene, 1,5,5-trimethyl-3-methylene-///1,5,5-trimethyl-3-methylidenecyclohex-1-ene///3-METHYLENE 1,5,5-TRIMETHYL CYCLOHEXENE-1///AC1L3G97///ZKXYHQFGFMZPPJ-UHFFFAOYSA-N///ZINC1744579///AKOS006273220///1,5,5-Trimethyl-3-methylenecyclohexene///3-methylene-1,5,5-trimethyl cyclohexene///CJ-29596///KB-32630///OR009775///OR120964///DB-043641///FT-0637383///1,5,5-Trimethyl-3-methylene-1-cyclohexene #",null,1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,2.28]
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respectively.","C10H16","HMDB32473","http://www.hmdb.ca/metabolites/HMDB32473",null,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3","XMGQYMWWDOXHJM-UHFFFAOYSA-N",{"$nulls":6},136.125200512,"LIMONENE","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3","XMGQYMWWDOXHJM-UHFFFAOYSA-N","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3","XMGQYMWWDOXHJM-UHFFFAOYSA-N",0,1,0,22311,"http://pubchem.ncbi.nlm.nih.gov/compound/22311","chebi///wikidata///hmdb","LIMONENE///Dipentene///Cinene///p-Mentha-1,8-diene///Cajeputene///DL-Limonene///138-86-3///Dipenten///Eulimen///Kautschin///Nesol///Cajeputen///Limonen///Cinen///Acintene DP dipentene///Inactive limonene///Polydipentene///Polylimonene///1,8-p-Menthadiene///Dipanol///Unitene///Flavor orange///Orange flavor///(+/-)-Limonene///Goldflush II///Acintene DP///4-Isopropenyl-1-methyl-1-cyclohexene///Di-p-mentha-1,8-diene///Cyclohexene, 1-methyl-4-(1-methylethenyl)-///1,8(9)-p-Menthadiene///4-Isopropenyl-1-methylcyclohexene///1-Methyl-4-(1-methylethenyl)cyclohexene///alpha-Limonene///Limonene polymer///d,l-Limonene///Dipentene polymer///Dipentene, crude///.alpha.-Limonene///Limonene, dl-///1-Methyl-4-isopropenyl-1-cyclohexene///p-Mentha-1,8-diene, dl-///Dipentene 200///Polymerized dipentene///(+-)-Dipentene///(+-)-Linonene///Caswell No. 526///Zonarez 7085///Zonarez 7115///delta-1,8-Terpodiene///(+-)-alpha-Limonene",null,141966,"CHEBI:15384","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15384","A monoterpene that is cyclohex-1-ene substituted by a methyl group at position 1 and a prop-1-en-2-yl group at position 4 respectively.","C10H16","HMDB32473","http://www.hmdb.ca/metabolites/HMDB32473",null,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3","XMGQYMWWDOXHJM-UHFFFAOYSA-N",{"$nulls":6},136.125200512,"LIMONENE","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3","XMGQYMWWDOXHJM-UHFFFAOYSA-N","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3","XMGQYMWWDOXHJM-UHFFFAOYSA-N",0,1,0,22311,"http://pubchem.ncbi.nlm.nih.gov/compound/22311","chebi///wikidata///hmdb","LIMONENE///Dipentene///Cinene///p-Mentha-1,8-diene///Cajeputene///DL-Limonene///138-86-3///Dipenten///Eulimen///Kautschin///Nesol///Cajeputen///Limonen///Cinen///Acintene DP dipentene///Inactive limonene///Polydipentene///Polylimonene///1,8-p-Menthadiene///Dipanol///Unitene///Flavor orange///Orange flavor///(+/-)-Limonene///Goldflush II///Acintene DP///4-Isopropenyl-1-methyl-1-cyclohexene///Di-p-mentha-1,8-diene///Cyclohexene, 1-methyl-4-(1-methylethenyl)-///1,8(9)-p-Menthadiene///4-Isopropenyl-1-methylcyclohexene///1-Methyl-4-(1-methylethenyl)cyclohexene///alpha-Limonene///Limonene polymer///d,l-Limonene///Dipentene polymer///Dipentene, crude///.alpha.-Limonene///Limonene, dl-///1-Methyl-4-isopropenyl-1-cyclohexene///p-Mentha-1,8-diene, dl-///Dipentene 200///Polymerized dipentene///(+-)-Dipentene///(+-)-Linonene///Caswell No. 526///Zonarez 7085///Zonarez 7115///delta-1,8-Terpodiene///(+-)-alpha-Limonene",null,1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,2.28]
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6066.9345703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XJPBRODHZKDRCB-CSKARUKUSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.93664898514E-3,"XJPBRODHZKDRCB-CSKARUKUSA-N",141321,{"$nulls":3},"C10H16",{"$nulls":3},"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+","XJPBRODHZKDRCB-CSKARUKUSA-N",{"$nulls":3},"LMPR0102010023","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0102010023",null,136.125200512,"alpha-Ocimene","InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3","XJPBRODHZKDRCB-UHFFFAOYSA-N","InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+","XJPBRODHZKDRCB-CSKARUKUSA-N",0,1,0,5320249,"http://pubchem.ncbi.nlm.nih.gov/compound/5320249","lipidmaps///wikidata","alpha-Ocimene///1,3,7-Octatriene, 3,7-dimethyl-///trans-alpha-Ocimene///(E)-alpha-ocimene///3,7-Dimethylocta-1,3,7-triene///UNII-8DBO41SLJL///(3E)-3,7-dimethylocta-1,3,7-triene///502-99-8///3,7-dimethyl-1,3E,7-octatriene///6874-10-8///cis-alpha-Ocimen///alpha-trans-Ocimene///1,3,7-Octatriene, 3,7-dimethyl-, (3E)-///alpha-Ocimene, (E)-///Ocimene trans-alpha-form///AC1NSZ8V///alpha-Ocimene, (3E)-///8DBO41SLJL///Ocimene trans-alpha-form [MI]///XJPBRODHZKDRCB-CSKARUKUSA-N///2,6-Dimethyl-1,5,7-octatriene///6874-44-8///ZINC2581958///3,7-Dimethylocta-1 ,3,7-triene///EINECS 207-957-5///3,7-Dimethyl-1,3,7-octatriene #///LMPR0102010023///AN-21435///LP072998///3B1-005662///UNII-11LWZ8H108 component XJPBRODHZKDRCB-CSKARUKUSA-N///UNII-ESJ648Z6YA component 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(3E)-///8DBO41SLJL///Ocimene trans-alpha-form [MI]///XJPBRODHZKDRCB-CSKARUKUSA-N///2,6-Dimethyl-1,5,7-octatriene///6874-44-8///ZINC2581958///3,7-Dimethylocta-1 ,3,7-triene///EINECS 207-957-5///3,7-Dimethyl-1,3,7-octatriene #///LMPR0102010023///AN-21435///LP072998///3B1-005662///UNII-11LWZ8H108 component XJPBRODHZKDRCB-CSKARUKUSA-N///UNII-ESJ648Z6YA component XJPBRODHZKDRCB-CSKARUKUSA-N",null,1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,2.28]
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0.00054857990946]",0.000318957654341,"LFJQCDVYDGGFCH-SNVBAGLBSA-N",67117,"CHEBI:129","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:129","A beta-phellandrene in which the chiral centre has R configuration.","C10H16",{"$nulls":3},"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1","LFJQCDVYDGGFCH-SNVBAGLBSA-N",null,"C11392","http://www.genome.jp/dbget-bin/www_bget?C11392",null,null,"CPD-8768",136.125200512,"(-)-beta-Phellandrene","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3","LFJQCDVYDGGFCH-UHFFFAOYSA-N","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1","LFJQCDVYDGGFCH-SNVBAGLBSA-N",0,1,0,443161,"http://pubchem.ncbi.nlm.nih.gov/compound/443161","chebi///metacyc","(-)-beta-Phellandrene///beta-Phellandrene l-form///UNII-V8A8NZ60JW///V8A8NZ60JW///(6R)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene///6153-17-9///L-beta-Phellandrene///.delta.-phellandrene///(4S)-beta-phellandrene///AC1L9E4Z///CHEBI:129///(-)-p-mentha-1(7),2-diene///LFJQCDVYDGGFCH-SNVBAGLBSA-N///(4R)-p-mentha-1(7),2-diene///ZINC1531621///(R)-3-isopropyl-6-methylenecyclohexene///(3R)-3-isopropyl-6-methylenecyclohexene///AJ-26730///(6R)-3-methylidene-6-propan-2-ylcyclohexene///(-)-3-methylene-6-(1-methylethyl)cyclohexene///C11392///Cyclohexene, 3-methylene-6-(1-methylethyl)-, (-)-///UNII-2KK225M001 component LFJQCDVYDGGFCH-SNVBAGLBSA-N///UNII-HU0VZO1K2G component LFJQCDVYDGGFCH-SNVBAGLBSA-N",null,67117,"CHEBI:129","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:129","A beta-phellandrene in which the chiral centre has R configuration.","C10H16",{"$nulls":3},"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1","LFJQCDVYDGGFCH-SNVBAGLBSA-N",null,"C11392","http://www.genome.jp/dbget-bin/www_bget?C11392",null,null,"CPD-8768",136.125200512,"(-)-beta-Phellandrene","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3","LFJQCDVYDGGFCH-UHFFFAOYSA-N","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1","LFJQCDVYDGGFCH-SNVBAGLBSA-N",0,1,0,443161,"http://pubchem.ncbi.nlm.nih.gov/compound/443161","chebi///metacyc","(-)-beta-Phellandrene///beta-Phellandrene l-form///UNII-V8A8NZ60JW///V8A8NZ60JW///(6R)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene///6153-17-9///L-beta-Phellandrene///.delta.-phellandrene///(4S)-beta-phellandrene///AC1L9E4Z///CHEBI:129///(-)-p-mentha-1(7),2-diene///LFJQCDVYDGGFCH-SNVBAGLBSA-N///(4R)-p-mentha-1(7),2-diene///ZINC1531621///(R)-3-isopropyl-6-methylenecyclohexene///(3R)-3-isopropyl-6-methylenecyclohexene///AJ-26730///(6R)-3-methylidene-6-propan-2-ylcyclohexene///(-)-3-methylene-6-(1-methylethyl)cyclohexene///C11392///Cyclohexene, 3-methylene-6-(1-methylethyl)-, (-)-///UNII-2KK225M001 component LFJQCDVYDGGFCH-SNVBAGLBSA-N///UNII-HU0VZO1K2G component LFJQCDVYDGGFCH-SNVBAGLBSA-N",null,1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,2.28]
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5-butyl-///5(or 6)-Butyl-1,4-dioxan-2-one///2-Butyl-5(or 6)-keto-1,4-dioxane///(+/-)-5-Butyl-1,4-dioxan-2-one///1,4-Dioxan-2-one, 5(or 6)-butyl-///HE162472///5-Butyl-1,4-dioxan-2-one, (+/-)-///LS-179920///Acetic acid, ((1-(hydroxymethyl)pentyl)oxy)-, delta-lactone///92351-85-4",null,25445,{"$nulls":3},"C8H14O3","HMDB37147///HMDB59938","http://www.hmdb.ca/metabolites/HMDB37147///http://www.hmdb.ca/metabolites/HMDB59938",null,"InChI=1S/C8H14O3/c1-2-3-4-7-5-11-8(9)6-10-7/h7H,2-6H2,1H3","DVBUFRRUKPQWBU-UHFFFAOYSA-N",{"$nulls":6},158.094294308,"5-BUTYL-1,4-DIOXAN-2-ONE","InChI=1S/C8H14O3/c1-2-3-4-7-5-11-8(9)6-10-7/h7H,2-6H2,1H3","DVBUFRRUKPQWBU-UHFFFAOYSA-N","InChI=1S/C8H14O3/c1-2-3-4-7-5-11-8(9)6-10-7/h7H,2-6H2,1H3","DVBUFRRUKPQWBU-UHFFFAOYSA-N",0,1,0,24847851,"http://pubchem.ncbi.nlm.nih.gov/compound/24847851","hmdb","5-BUTYL-1,4-DIOXAN-2-ONE///65504-95-2///5-Butyl-1,4-dioxane-2-one///CTK5C2779///1,4-Dioxan-2-one, 5-butyl-///1,4-Dioxan-2-one,5 -butyl-///5(or 6)-Butyl-p-dioxan-2-one///FEMA No. 2204, 5-butyl-///5(or 6)-Butyl-1,4-dioxan-2-one///2-Butyl-5(or 6)-keto-1,4-dioxane///(+/-)-5-Butyl-1,4-dioxan-2-one///1,4-Dioxan-2-one, 5(or 6)-butyl-///HE162472///5-Butyl-1,4-dioxan-2-one, (+/-)-///LS-179920///Acetic acid, ((1-(hydroxymethyl)pentyl)oxy)-, delta-lactone///92351-85-4",null,1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,2.28]
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(159.09153747558594, 21473.044921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HJRMYVTYHORJKC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0229864971046,"HJRMYVTYHORJKC-UHFFFAOYSA-N",42015,"CHEBI:80641","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80641",null,"C8H14O3","HMDB60683","http://www.hmdb.ca/metabolites/HMDB60683",null,"InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)","HJRMYVTYHORJKC-UHFFFAOYSA-N",null,"C16655","http://www.genome.jp/dbget-bin/www_bget?C16655",{"$nulls":3},158.094294308,"4-oxo-2-propylpentanoic acid","InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)","HJRMYVTYHORJKC-UHFFFAOYSA-N","InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)","HJRMYVTYHORJKC-UHFFFAOYSA-N",0,1,0,3731686,"http://pubchem.ncbi.nlm.nih.gov/compound/3731686","chebi///hmdb","4-oxo-2-propylpentanoic acid///4-Keto-VPA///4-Oxovalproic acid///4-Ketovalproic acid///688-04-0///Pentanoic acid, 4-oxo-2-propyl-///4-oxo-2-propyl-valeric acid///AC1MVENH///SCHEMBL5605600///2-n-Propyl-4-oxopentanoic acid///CHEBI:80641///CTK1J1732///BB_NC-0322///BBL028989///STK801961///AKOS005622651///MCULE-7988753662///AK174423///OR014958///OR133735///OR328062///KB-269277///C16655",null,42015,"CHEBI:80641","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80641",null,"C8H14O3","HMDB60683","http://www.hmdb.ca/metabolites/HMDB60683",null,"InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)","HJRMYVTYHORJKC-UHFFFAOYSA-N",null,"C16655","http://www.genome.jp/dbget-bin/www_bget?C16655",{"$nulls":3},158.094294308,"4-oxo-2-propylpentanoic acid","InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)","HJRMYVTYHORJKC-UHFFFAOYSA-N","InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)","HJRMYVTYHORJKC-UHFFFAOYSA-N",0,1,0,3731686,"http://pubchem.ncbi.nlm.nih.gov/compound/3731686","chebi///hmdb","4-oxo-2-propylpentanoic acid///4-Keto-VPA///4-Oxovalproic acid///4-Ketovalproic acid///688-04-0///Pentanoic acid, 4-oxo-2-propyl-///4-oxo-2-propyl-valeric acid///AC1MVENH///SCHEMBL5605600///2-n-Propyl-4-oxopentanoic acid///CHEBI:80641///CTK1J1732///BB_NC-0322///BBL028989///STK801961///AKOS005622651///MCULE-7988753662///AK174423///OR014958///OR133735///OR328062///KB-269277///C16655",null,1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,2.28]
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(159.09153747558594, 21473.044921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NDVASEGYNIMXJL-UWVGGRQHSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000244673032265,"NDVASEGYNIMXJL-UWVGGRQHSA-N",79708,"CHEBI:50028","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50028",null,"C10H16","HMDB36076///HMDB34928","http://www.hmdb.ca/metabolites/HMDB36076///http://www.hmdb.ca/metabolites/HMDB34928",null,"InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1","NDVASEGYNIMXJL-UWVGGRQHSA-N",null,"C20242","http://www.genome.jp/dbget-bin/www_bget?C20242","LMPR0102120035","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0102120035","CPD-14012",136.125200512,"(-)-Sabinene","InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3","NDVASEGYNIMXJL-UHFFFAOYSA-N","InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1","NDVASEGYNIMXJL-UWVGGRQHSA-N",0,1,0,11051711,"http://pubchem.ncbi.nlm.nih.gov/compound/11051711","chebi///lipidmaps///metacyc///hmdb","(-)-Sabinene///(1S,5S)-sabinene///(1S,5S)-1-isopropyl-4-methylenebicyclo[3.1.0]hexane///(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane (1S,5S)-thuj-4(10)-ene///10408-16-9///l-Sabinene///SNE///(1S)-sabinene///(-)-(1S)-sabinene///(-)-4(10)-Thujene///CHEBI:50028///(1S,5S)-thuj-4(10)-ene///ZINC1599726///LMPR0102120035///(1S,5S)-(-)-4(10)-Thujene///CJ-25724///FT-0674491///FT-0674492///C20242///(1S)-4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane///UNII-7D1TL44GPC component NDVASEGYNIMXJL-UWVGGRQHSA-N///(1S,5S)-4-Methylene-1-(1-methylethyl)-bicyclo[3.1.0]hexane///(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane",null,79708,"CHEBI:50028","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50028",null,"C10H16","HMDB36076///HMDB34928","http://www.hmdb.ca/metabolites/HMDB36076///http://www.hmdb.ca/metabolites/HMDB34928",null,"InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1","NDVASEGYNIMXJL-UWVGGRQHSA-N",null,"C20242","http://www.genome.jp/dbget-bin/www_bget?C20242","LMPR0102120035","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0102120035","CPD-14012",136.125200512,"(-)-Sabinene","InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3","NDVASEGYNIMXJL-UHFFFAOYSA-N","InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1","NDVASEGYNIMXJL-UWVGGRQHSA-N",0,1,0,11051711,"http://pubchem.ncbi.nlm.nih.gov/compound/11051711","chebi///lipidmaps///metacyc///hmdb","(-)-Sabinene///(1S,5S)-sabinene///(1S,5S)-1-isopropyl-4-methylenebicyclo[3.1.0]hexane///(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane (1S,5S)-thuj-4(10)-ene///10408-16-9///l-Sabinene///SNE///(1S)-sabinene///(-)-(1S)-sabinene///(-)-4(10)-Thujene///CHEBI:50028///(1S,5S)-thuj-4(10)-ene///ZINC1599726///LMPR0102120035///(1S,5S)-(-)-4(10)-Thujene///CJ-25724///FT-0674491///FT-0674492///C20242///(1S)-4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane///UNII-7D1TL44GPC component NDVASEGYNIMXJL-UWVGGRQHSA-N///(1S,5S)-4-Methylene-1-(1-methylethyl)-bicyclo[3.1.0]hexane///(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane",null,1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,2.28]
[159,5.4210044,4233871.5,23.33,"('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')","[(53.207233428955078, 2159.079345703125), (55.055248260498047, 50285.83203125), (55.935417175292969, 71009.265625), (59.050128936767578, 16720.0234375), (70.066055297851562, 6590.9296875), (70.958625793457031, 2314.371826171875), (71.069442749023438, 3161.98876953125), (71.930274963378906, 4065.73681640625), (72.081672668457031, 784479.5), (72.16082763671875, 2453.038330078125), (72.938034057617188, 20717.564453125), (73.065559387207031, 4086.091064453125), (73.085052490234375, 15940.873046875), (76.933692932128906, 30903.052734375), (83.049972534179688, 13824.7705078125), (88.969276428222656, 11398.1865234375), (89.940597534179688, 5333.15869140625), (90.948539733886719, 14375.748046875), (94.944122314453125, 12063.904296875), (96.081581115722656, 4742.49365234375), (97.008453369140625, 3740.4599609375), (98.0604248046875, 4438.55419921875), (101.06036376953125, 53834.1328125), (106.99242401123047, 4529.18603515625), (107.95102691650391, 13367.4296875), (113.10786437988281, 372673.21875), (113.96442413330078, 3049.497802734375), (114.11115264892578, 9815.8916015625), (117.07089996337891, 2767.087890625), (117.96002960205078, 75206.078125), (118.08670043945312, 81491.265625), (119.05000305175781, 3189.43896484375), (125.00302886962891, 15953.6337890625), (125.96122741699219, 14752.2392578125), (128.95112609863281, 50236.73046875), (131.0859375, 3826.61669921875), (132.08111572265625, 2978.086669921875), (135.94557189941406, 29032.794921875), (135.97047424316406, 26190.046875), (141.10226440429688, 31967.943359375), (142.08677673339844, 36047.796875), (146.96186828613281, 44279.8046875), (153.95651245117188, 19290.720703125), (158.10078430175781, 5545.86181640625), (158.15391540527344, 10287.1416015625), (159.08094787597656, 10210.4814453125), (159.09182739257812, 13824.328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LFJQCDVYDGGFCH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00056981902322,"LFJQCDVYDGGFCH-UHFFFAOYSA-N",67085,"CHEBI:48741","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48741","One of a pair of phellandrene cyclic monoterpene double-bond isomers in which one double bond is exocyclic (cf. alpha-phellandrene, where both of them are endoocyclic).","C10H16","HMDB36081","http://www.hmdb.ca/metabolites/HMDB36081",null,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3","LFJQCDVYDGGFCH-UHFFFAOYSA-N",{"$nulls":6},136.125200512,"BETA-PHELLANDRENE","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3","LFJQCDVYDGGFCH-UHFFFAOYSA-N","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3","LFJQCDVYDGGFCH-UHFFFAOYSA-N",0,1,0,11142,"http://pubchem.ncbi.nlm.nih.gov/compound/11142","chebi///hmdb","BETA-PHELLANDRENE///555-10-2///3-Isopropyl-6-methylenecyclohex-1-ene///2-p-Menthadiene///.beta.-Phellandrene///p-Mentha-1(7),2-diene///Cyclohexene, 3-methylene-6-(1-methylethyl)-///beta-Phellandren///CHEBI:48741///PHELLANDRENE, BETA///3-Isopropyl-6-methylene-1-cyclohexene///4-Isopropyl-1-methylene-2-cyclohexene///3-Methylene-6-(1-methylethyl)cyclohexene///3-METHYLIDENE-6-PROPAN-2-YL-CYCLOHEXENE///3-methylidene-6-propan-2-ylcyclohexene///3-methylidene-6-(propan-2-yl)cyclohex-1-ene///6153-17-9///b-phellandrene///beta -phellandrene///Phellandrene, .beta.///AC1L1WPA///Epitope ID:123895///CHEMBL444254///CTK5B3386///HSDB 4080///LFJQCDVYDGGFCH-UHFFFAOYSA-N///3-Isopropyl-6-methylenecyclohexene///3-isopropyl-6-methylene-cyclohexene///NSC53044///EINECS 209-081-9///8103AB///NSC 53044///NSC-53044///AKOS016008994///3-Isopropyl-6-methylene-1-cyclohexene #///AK110381///AN-23677///OR115872///OR115873///3-Methylene-6-(1-methylethyl)-Cyclohexene///KB-236425///ST2405122///3-methylene-6-(1-methylethenyl)-cyclohexane///4CH-017959///C19818///51941-36-7",null,67085,"CHEBI:48741","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48741","One of a pair of phellandrene cyclic monoterpene double-bond isomers in which one double bond is exocyclic (cf. alpha-phellandrene, where both of them are endoocyclic).","C10H16","HMDB36081","http://www.hmdb.ca/metabolites/HMDB36081",null,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3","LFJQCDVYDGGFCH-UHFFFAOYSA-N",{"$nulls":6},136.125200512,"BETA-PHELLANDRENE","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3","LFJQCDVYDGGFCH-UHFFFAOYSA-N","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3","LFJQCDVYDGGFCH-UHFFFAOYSA-N",0,1,0,11142,"http://pubchem.ncbi.nlm.nih.gov/compound/11142","chebi///hmdb","BETA-PHELLANDRENE///555-10-2///3-Isopropyl-6-methylenecyclohex-1-ene///2-p-Menthadiene///.beta.-Phellandrene///p-Mentha-1(7),2-diene///Cyclohexene, 3-methylene-6-(1-methylethyl)-///beta-Phellandren///CHEBI:48741///PHELLANDRENE, BETA///3-Isopropyl-6-methylene-1-cyclohexene///4-Isopropyl-1-methylene-2-cyclohexene///3-Methylene-6-(1-methylethyl)cyclohexene///3-METHYLIDENE-6-PROPAN-2-YL-CYCLOHEXENE///3-methylidene-6-propan-2-ylcyclohexene///3-methylidene-6-(propan-2-yl)cyclohex-1-ene///6153-17-9///b-phellandrene///beta -phellandrene///Phellandrene, .beta.///AC1L1WPA///Epitope ID:123895///CHEMBL444254///CTK5B3386///HSDB 4080///LFJQCDVYDGGFCH-UHFFFAOYSA-N///3-Isopropyl-6-methylenecyclohexene///3-isopropyl-6-methylene-cyclohexene///NSC53044///EINECS 209-081-9///8103AB///NSC 53044///NSC-53044///AKOS016008994///3-Isopropyl-6-methylene-1-cyclohexene #///AK110381///AN-23677///OR115872///OR115873///3-Methylene-6-(1-methylethyl)-Cyclohexene///KB-236425///ST2405122///3-methylene-6-(1-methylethenyl)-cyclohexane///4CH-017959///C19818///51941-36-7",null,1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,2.28]
[159,5.5942874,3086770,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.965702056884766, 2040.056640625), (55.055187225341797, 27490.5546875), (55.935371398925781, 68005.71875), (57.070686340332031, 2011.9593505859375), (58.066272735595703, 1966.8427734375), (59.050071716308594, 9123.2568359375), (59.061393737792969, 3676.903564453125), (62.345836639404297, 1849.002197265625), (70.0660400390625, 4191.4658203125), (71.069534301757812, 2421.571044921875), (72.081642150878906, 507796.65625), (72.937950134277344, 14733.009765625), (73.084892272949219, 4723.5458984375), (76.933738708496094, 28008.591796875), (83.049911499023438, 8897.9384765625), (88.969093322753906, 9731.4990234375), (89.940444946289062, 4151.009765625), (90.948394775390625, 13676.35546875), (91.054573059082031, 2832.34912109375), (94.944175720214844, 12910.349609375), (96.081520080566406, 8084.3115234375), (97.008308410644531, 2998.37939453125), (101.06031036376953, 39280.8125), (105.93506622314453, 2342.14990234375), (106.80805969238281, 2059.365478515625), (106.99169921875, 2555.210205078125), (107.95101928710938, 9193.3779296875), (108.95825958251953, 2968.686279296875), (112.07602691650391, 2973.038818359375), (113.10779571533203, 256048.8125), (114.09181213378906, 3768.106689453125), (114.111083984375, 5353.74658203125), (116.07140350341797, 3389.014892578125), (117.070556640625, 4715.1455078125), (117.95990753173828, 83482.9375), (118.08663177490234, 53833.1796875), (119.04926300048828, 2209.8203125), (125.00276947021484, 15261.69140625), (125.96131896972656, 9310.23046875), (128.03346252441406, 2005.838134765625), (128.9510498046875, 44881.41796875), (131.08576965332031, 10196.185546875), (132.08123779296875, 2589.672607421875), (135.94554138183594, 25281.671875), (135.97065734863281, 28888.90234375), (141.10243225097656, 19424.720703125), (142.08625793457031, 24152.37890625), (144.09309387207031, 2298.051025390625), (146.96138000488281, 32800.82421875), (153.95603942871094, 21099.4375), (158.08111572265625, 3586.832763671875), (158.10081481933594, 4115.5771484375), (158.15371704101562, 5295.52783203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WTARULDDTDQWMU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000254841180697,"WTARULDDTDQWMU-UHFFFAOYSA-N",136951,"CHEBI:50025","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50025","An isomer of pinene with an exocyclic double bond. It is a component of essential oils from many plants.","C10H16","HMDB36560","http://www.hmdb.ca/metabolites/HMDB36560",null,"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3","WTARULDDTDQWMU-UHFFFAOYSA-N",null,"C09882","http://www.genome.jp/dbget-bin/www_bget?C09882",null,null,"CPD-3221",136.125200512,"BETA-PINENE","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3","WTARULDDTDQWMU-UHFFFAOYSA-N","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3","WTARULDDTDQWMU-UHFFFAOYSA-N",0,1,0,14896,"http://pubchem.ncbi.nlm.nih.gov/compound/14896","chebi///wikidata///metacyc///hmdb","BETA-PINENE///127-91-3///Pseudopinene///6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane///Nopinene///Terebenthene///2(10)-Pinene///.beta.-Pinene///Pseudopinen///Nopinen///PINENE, BETA///(-)-.beta.-Pinene///Pin-2(10)-ene///Terbenthene///CHEBI:50025///WTARULDDTDQWMU-UHFFFAOYSA-N///6,6-Dimethyl-2-methylenenorpinane///6,6-Dimethyl-2-methylene-bicyclo(3.1.1)heptane///NSC21447///NSC59190///Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-///SBB061306///Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S)-///2(10)-Pinene, (1S,5S)-(-)-///ST50330587///Rosemarel///6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane///6,6-dimethyl-2-methylene-norpinane///beta-Pinene (natural)///2,6-Trimethylbicyclo[3.1.1]hept-2-ene///2,2,6-Trimethylbicyclo(3.1.1)hept-2-ene///2,2,6-Trimethylbicyclo[3.1.1]hept-2-ene///(1S)-(-)-b-Pinene///6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptane///Bicyclo[3.1.1]heptane,6-dimethyl-2-methylene-///(-)-2(10)-Pinene///Bicyclo(3.1.1)heptane, 6,6-dimethyl-2-methylene-///FEMA No. 2903///(-)-Pin-2(10)-ene///HSDB 5615///beta pinene///(1S,5S)-2-(10)-Pinene///EINECS 204-872-5///EINECS 245-424-9///NSC 21447///beta-Pinene resin///L-.beta.-Pinene///Piccolyte 115///AI3-24483///laevo-.beta.-Pinene",null,136951,"CHEBI:50025","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50025","An isomer of pinene with an exocyclic double bond. It is a component of essential oils from many plants.","C10H16","HMDB36560","http://www.hmdb.ca/metabolites/HMDB36560",null,"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3","WTARULDDTDQWMU-UHFFFAOYSA-N",null,"C09882","http://www.genome.jp/dbget-bin/www_bget?C09882",null,null,"CPD-3221",136.125200512,"BETA-PINENE","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3","WTARULDDTDQWMU-UHFFFAOYSA-N","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3","WTARULDDTDQWMU-UHFFFAOYSA-N",0,1,0,14896,"http://pubchem.ncbi.nlm.nih.gov/compound/14896","chebi///wikidata///metacyc///hmdb","BETA-PINENE///127-91-3///Pseudopinene///6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane///Nopinene///Terebenthene///2(10)-Pinene///.beta.-Pinene///Pseudopinen///Nopinen///PINENE, BETA///(-)-.beta.-Pinene///Pin-2(10)-ene///Terbenthene///CHEBI:50025///WTARULDDTDQWMU-UHFFFAOYSA-N///6,6-Dimethyl-2-methylenenorpinane///6,6-Dimethyl-2-methylene-bicyclo(3.1.1)heptane///NSC21447///NSC59190///Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-///SBB061306///Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S)-///2(10)-Pinene, (1S,5S)-(-)-///ST50330587///Rosemarel///6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane///6,6-dimethyl-2-methylene-norpinane///beta-Pinene (natural)///2,6-Trimethylbicyclo[3.1.1]hept-2-ene///2,2,6-Trimethylbicyclo(3.1.1)hept-2-ene///2,2,6-Trimethylbicyclo[3.1.1]hept-2-ene///(1S)-(-)-b-Pinene///6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptane///Bicyclo[3.1.1]heptane,6-dimethyl-2-methylene-///(-)-2(10)-Pinene///Bicyclo(3.1.1)heptane, 6,6-dimethyl-2-methylene-///FEMA No. 2903///(-)-Pin-2(10)-ene///HSDB 5615///beta pinene///(1S,5S)-2-(10)-Pinene///EINECS 204-872-5///EINECS 245-424-9///NSC 21447///beta-Pinene resin///L-.beta.-Pinene///Piccolyte 115///AI3-24483///laevo-.beta.-Pinene",null,1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,2.28]
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(128.95135498046875, 17181.015625), (131.08547973632812, 4626.8408203125), (132.08187866210938, 2643.51318359375), (132.65599060058594, 2070.13623046875), (135.94551086425781, 9564.830078125), (135.97044372558594, 27044.2578125), (139.05084228515625, 2002.9515380859375), (141.10256958007812, 24780.98828125), (142.08671569824219, 31249.67578125), (146.96134948730469, 10743.6376953125), (153.95599365234375, 3845.6552734375), (158.10054016113281, 4655.32421875), (158.15409851074219, 10351.7509765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XJPBRODHZKDRCB-CSKARUKUSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00519942559033,"XJPBRODHZKDRCB-CSKARUKUSA-N",141321,{"$nulls":3},"C10H16",{"$nulls":3},"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+","XJPBRODHZKDRCB-CSKARUKUSA-N",{"$nulls":3},"LMPR0102010023","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0102010023",null,136.125200512,"alpha-Ocimene","InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3","XJPBRODHZKDRCB-UHFFFAOYSA-N","InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+","XJPBRODHZKDRCB-CSKARUKUSA-N",0,1,0,5320249,"http://pubchem.ncbi.nlm.nih.gov/compound/5320249","lipidmaps///wikidata","alpha-Ocimene///1,3,7-Octatriene, 3,7-dimethyl-///trans-alpha-Ocimene///(E)-alpha-ocimene///3,7-Dimethylocta-1,3,7-triene///UNII-8DBO41SLJL///(3E)-3,7-dimethylocta-1,3,7-triene///502-99-8///3,7-dimethyl-1,3E,7-octatriene///6874-10-8///cis-alpha-Ocimen///alpha-trans-Ocimene///1,3,7-Octatriene, 3,7-dimethyl-, (3E)-///alpha-Ocimene, (E)-///Ocimene trans-alpha-form///AC1NSZ8V///alpha-Ocimene, (3E)-///8DBO41SLJL///Ocimene trans-alpha-form [MI]///XJPBRODHZKDRCB-CSKARUKUSA-N///2,6-Dimethyl-1,5,7-octatriene///6874-44-8///ZINC2581958///3,7-Dimethylocta-1 ,3,7-triene///EINECS 207-957-5///3,7-Dimethyl-1,3,7-octatriene #///LMPR0102010023///AN-21435///LP072998///3B1-005662///UNII-11LWZ8H108 component XJPBRODHZKDRCB-CSKARUKUSA-N///UNII-ESJ648Z6YA component XJPBRODHZKDRCB-CSKARUKUSA-N",null,141321,{"$nulls":3},"C10H16",{"$nulls":3},"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+","XJPBRODHZKDRCB-CSKARUKUSA-N",{"$nulls":3},"LMPR0102010023","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0102010023",null,136.125200512,"alpha-Ocimene","InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3","XJPBRODHZKDRCB-UHFFFAOYSA-N","InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+","XJPBRODHZKDRCB-CSKARUKUSA-N",0,1,0,5320249,"http://pubchem.ncbi.nlm.nih.gov/compound/5320249","lipidmaps///wikidata","alpha-Ocimene///1,3,7-Octatriene, 3,7-dimethyl-///trans-alpha-Ocimene///(E)-alpha-ocimene///3,7-Dimethylocta-1,3,7-triene///UNII-8DBO41SLJL///(3E)-3,7-dimethylocta-1,3,7-triene///502-99-8///3,7-dimethyl-1,3E,7-octatriene///6874-10-8///cis-alpha-Ocimen///alpha-trans-Ocimene///1,3,7-Octatriene, 3,7-dimethyl-, (3E)-///alpha-Ocimene, (E)-///Ocimene trans-alpha-form///AC1NSZ8V///alpha-Ocimene, (3E)-///8DBO41SLJL///Ocimene trans-alpha-form [MI]///XJPBRODHZKDRCB-CSKARUKUSA-N///2,6-Dimethyl-1,5,7-octatriene///6874-44-8///ZINC2581958///3,7-Dimethylocta-1 ,3,7-triene///EINECS 207-957-5///3,7-Dimethyl-1,3,7-octatriene #///LMPR0102010023///AN-21435///LP072998///3B1-005662///UNII-11LWZ8H108 component XJPBRODHZKDRCB-CSKARUKUSA-N///UNII-ESJ648Z6YA component XJPBRODHZKDRCB-CSKARUKUSA-N",null,1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,2.28]
[159,6.8266342,2838281.25,23.33,"('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')","[(55.055271148681641, 32487.783203125), (55.935409545898438, 20198.01953125), (57.034481048583984, 2745.8798828125), (59.050144195556641, 11779.4814453125), (59.061515808105469, 1428.0728759765625), (59.837917327880859, 1683.90087890625), (59.931312561035156, 1674.79638671875), (70.065940856933594, 3720.45947265625), (71.069229125976562, 2356.517333984375), (72.045280456542969, 2275.25439453125), (72.081657409667969, 549498.75), (73.065681457519531, 2907.817626953125), (73.084770202636719, 13060.72265625), (76.933853149414062, 38557.546875), (83.0499267578125, 9635.7109375), (87.044746398925781, 2916.778564453125), (87.790695190429688, 2035.228515625), (90.948402404785156, 2236.33349609375), (92.776878356933594, 1910.4903564453125), (94.944236755371094, 17918.625), (96.081596374511719, 3444.135986328125), (98.797409057617188, 1780.2547607421875), (100.07595825195312, 2536.777587890625), (101.06031799316406, 41395.671875), (107.95073699951172, 2286.88427734375), (112.05955505371094, 2308.268798828125), (113.10786437988281, 255699.03125), (114.09224700927734, 2025.32763671875), (114.11103057861328, 7626.4140625), (117.96000671386719, 96742.234375), (118.08669281005859, 55579.17578125), (118.96031188964844, 2183.81689453125), (118.96816253662109, 2276.2744140625), (125.00244140625, 1987.32763671875), (125.697509765625, 1810.16552734375), (125.96172332763672, 2364.400146484375), (128.95121765136719, 7738.22900390625), (131.08450317382812, 1919.32275390625), (135.94488525390625, 2317.480712890625), (135.97021484375, 32820.54296875), (141.102294921875, 17839.51953125), (142.08673095703125, 30325.671875), (146.96176147460938, 4557.28759765625), (153.95614624023438, 4325.84033203125), (156.47882080078125, 2202.002685546875), (158.08145141601562, 3005.049560546875), (158.10015869140625, 3282.861083984375), (158.15460205078125, 9623.4013671875), (158.98692321777344, 4235.6884765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RKFRNZNIFDQCMV-AGPUZOHGSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0030640315822,"RKFRNZNIFDQCMV-AGPUZOHGSA-N",107382,{"$nulls":3},"C10H16",{"$nulls":3},"InChI=1S/C10H16/c1-5-7-10(4)8-9(3)6-2/h5-8H,1-4H3/b7-5+,9-6+,10-8+","RKFRNZNIFDQCMV-AGPUZOHGSA-N",{"$nulls":3},"LMFA11000048","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA11000048",null,136.125200512,"3,5-Dimethyl-2E,4E,6E-octatriene","InChI=1S/C10H16/c1-5-7-10(4)8-9(3)6-2/h5-8H,1-4H3","RKFRNZNIFDQCMV-UHFFFAOYSA-N","InChI=1S/C10H16/c1-5-7-10(4)8-9(3)6-2/h5-8H,1-4H3/b7-5+,9-6+,10-8+","RKFRNZNIFDQCMV-AGPUZOHGSA-N",0,1,0,56936062,"http://pubchem.ncbi.nlm.nih.gov/compound/56936062","lipidmaps","3,5-Dimethyl-2E,4E,6E-octatriene///LMFA11000048",null,107382,{"$nulls":3},"C10H16",{"$nulls":3},"InChI=1S/C10H16/c1-5-7-10(4)8-9(3)6-2/h5-8H,1-4H3/b7-5+,9-6+,10-8+","RKFRNZNIFDQCMV-AGPUZOHGSA-N",{"$nulls":3},"LMFA11000048","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA11000048",null,136.125200512,"3,5-Dimethyl-2E,4E,6E-octatriene","InChI=1S/C10H16/c1-5-7-10(4)8-9(3)6-2/h5-8H,1-4H3","RKFRNZNIFDQCMV-UHFFFAOYSA-N","InChI=1S/C10H16/c1-5-7-10(4)8-9(3)6-2/h5-8H,1-4H3/b7-5+,9-6+,10-8+","RKFRNZNIFDQCMV-AGPUZOHGSA-N",0,1,0,56936062,"http://pubchem.ncbi.nlm.nih.gov/compound/56936062","lipidmaps","3,5-Dimethyl-2E,4E,6E-octatriene///LMFA11000048",null,1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,2.28]
[159,7.3523138,3718189.5,23.33,"('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')","[(54.858657836914062, 2343.766845703125), (55.055255889892578, 40500.49609375), (55.935203552246094, 2986.791015625), (59.050167083740234, 13782.1572265625), (59.061489105224609, 3838.8251953125), (65.655387878417969, 1868.7518310546875), (66.914924621582031, 2043.3372802734375), (70.0660400390625, 4569.2939453125), (71.06939697265625, 4536.18701171875), (71.355339050292969, 1998.912841796875), (72.081672668457031, 727395.5), (73.065803527832031, 4842.05419921875), (73.085067749023438, 15954.6826171875), (76.933853149414062, 37388.19921875), (83.050003051757812, 11735.7939453125), (94.450889587402344, 2315.16455078125), (94.944412231445312, 13233.369140625), (96.081596374511719, 4688.45166015625), (100.07637023925781, 3698.04931640625), (101.06037139892578, 55093.4765625), (113.10784912109375, 346134.03125), (114.09150695800781, 3496.787109375), (114.11139678955078, 6022.9033203125), (117.86470794677734, 2357.296142578125), (117.95999908447266, 110844.4609375), (118.08688354492188, 73239.8046875), (135.97016906738281, 34597.1953125), (141.10270690917969, 29563.984375), (142.086669921875, 34697.40625), (158.10121154785156, 4756.0537109375), (158.154296875, 4071.898193359375), (158.71382141113281, 2319.05419921875), (158.98638916015625, 3776.651611328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZNEOHLHCKGUAEB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00391805733479,"ZNEOHLHCKGUAEB-UHFFFAOYSA-N",155298,"CHEBI:85318///CHEBI:85062","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85318///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85062","A quaternary ammonium ion obtained by methylation of N,N-dimethylaniline.///A quaternary ammonium salt that is the hydroxide of trimethylphenylammonium. It is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C9H14N+",{"$nulls":3},"InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1","ZNEOHLHCKGUAEB-UHFFFAOYSA-N",{"$nulls":6},136.112075868,"Phenyltrimethylammonium","InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1","ZNEOHLHCKGUAEB-UHFFFAOYSA-N","InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1","ZNEOHLHCKGUAEB-UHFFFAOYSA-N",0,1,1,15914,"http://pubchem.ncbi.nlm.nih.gov/compound/15914","chebi","Phenyltrimethylammonium///Trimethylanilinium///Trimethylanilinium ion///N,N,N-trimethylanilinium///Trimethylphenylammonium ion///CHEBI:85318///Trimethylphenylammonium (1+ ion)///AQ-917/40869743///N,N,N-trimethylbenzenaminium///MLS000069658///3426-74-2///SMR000059200///X-Tractelute///trimethylphenylamine///trimethyl(phenyl)azanium///phenyltrimethylammonium ion///98-04-4 (iodide)///cid_94135///138-24-9 (chloride)///SCHEMBL147815///trimethyl(phenyl)azanium;iodide///AC1L26W3///trimethyl(phenyl)ammonium;iodide///1899-02-1 (hydroxide)///4207-56-1 (tribromide)///CHEMBL1229195///trimethyl-phenyl-azanium chloride///BDBM80386///ZNEOHLHCKGUAEB-UHFFFAOYSA-///51931-01-2 (tosylate)///Benzenaminium, N,N,N-trimethyl-///16056-11-4 (bromide)///ZINC967228///16093-66-6 (benzenesulfonate)///SBB085952///ZINC00967228///MCULE-2190623814///NCGC00246988-01///AJ-24432///CJ-04567///OR038330///OR265888///ZB015363///FT-0652148///InChI=1/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1",null,155298,"CHEBI:85318///CHEBI:85062","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85318///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85062","A quaternary ammonium ion obtained by methylation of N,N-dimethylaniline.///A quaternary ammonium salt that is the hydroxide of trimethylphenylammonium. It is a derivatisation agent used in gas chromatography/mass spectrometry applications.","C9H14N+",{"$nulls":3},"InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1","ZNEOHLHCKGUAEB-UHFFFAOYSA-N",{"$nulls":6},136.112075868,"Phenyltrimethylammonium","InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1","ZNEOHLHCKGUAEB-UHFFFAOYSA-N","InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1","ZNEOHLHCKGUAEB-UHFFFAOYSA-N",0,1,1,15914,"http://pubchem.ncbi.nlm.nih.gov/compound/15914","chebi","Phenyltrimethylammonium///Trimethylanilinium///Trimethylanilinium ion///N,N,N-trimethylanilinium///Trimethylphenylammonium ion///CHEBI:85318///Trimethylphenylammonium (1+ ion)///AQ-917/40869743///N,N,N-trimethylbenzenaminium///MLS000069658///3426-74-2///SMR000059200///X-Tractelute///trimethylphenylamine///trimethyl(phenyl)azanium///phenyltrimethylammonium ion///98-04-4 (iodide)///cid_94135///138-24-9 (chloride)///SCHEMBL147815///trimethyl(phenyl)azanium;iodide///AC1L26W3///trimethyl(phenyl)ammonium;iodide///1899-02-1 (hydroxide)///4207-56-1 (tribromide)///CHEMBL1229195///trimethyl-phenyl-azanium chloride///BDBM80386///ZNEOHLHCKGUAEB-UHFFFAOYSA-///51931-01-2 (tosylate)///Benzenaminium, N,N,N-trimethyl-///16056-11-4 (bromide)///ZINC967228///16093-66-6 (benzenesulfonate)///SBB085952///ZINC00967228///MCULE-2190623814///NCGC00246988-01///AJ-24432///CJ-04567///OR038330///OR265888///ZB015363///FT-0652148///InChI=1/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1",null,1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,2.28]
[159,7.7514573,2749867,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.694591522216797, 1464.7318115234375), (55.055274963378906, 30854.8984375), (59.050228118896484, 8276.943359375), (59.061302185058594, 2217.268798828125), (67.179885864257812, 1729.56103515625), (70.065849304199219, 2570.841552734375), (71.069000244140625, 1866.7313232421875), (72.081687927246094, 521235.6875), (73.085067749023438, 9509.9658203125), (76.933906555175781, 21298.03125), (83.04998779296875, 13265.673828125), (87.044868469238281, 3654.494140625), (94.944313049316406, 8420.8134765625), (96.081962585449219, 3265.1328125), (100.07621002197266, 3711.8525390625), (101.06040954589844, 38435.69140625), (113.10789489746094, 240006.09375), (114.09181213378906, 2174.50146484375), (114.11149597167969, 3593.21875), (117.9600830078125, 56537.7109375), (118.08674621582031, 54866.765625), (135.97039794921875, 21149.23046875), (141.10255432128906, 20453.7421875), (142.08665466308594, 23876.71484375), (143.740478515625, 1973.1246337890625), (158.10028076171875, 4563.73291015625), (158.15432739257812, 12366.1591796875), (158.19038391113281, 2630.2705078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YHASWHZGWUONAO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0125818047064,"YHASWHZGWUONAO-UHFFFAOYSA-N",147319,{"$nulls":3},"C8H14O3",{"$nulls":3},"InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3","YHASWHZGWUONAO-UHFFFAOYSA-N",{"$nulls":6},158.094294308,"BUTYRIC ANHYDRIDE","InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3","YHASWHZGWUONAO-UHFFFAOYSA-N","InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3","YHASWHZGWUONAO-UHFFFAOYSA-N",0,1,0,7798,"http://pubchem.ncbi.nlm.nih.gov/compound/7798","wikidata","BUTYRIC ANHYDRIDE///Butanoic anhydride///n-Butyric anhydride///106-31-0///Butanoic acid, anhydride///butanoyl butanoate///Butyric acid anhydride///Butyryl oxide///Butanoic acid anhydride///Butyranhydrid///n-Butyric acid anhydride///Butyric anhydride N///n-Butanoic anhydride///Butanoic acid, 1,1'-anhydride///Butyranhydrid [Czech]///Caswell No. 132A///Anhydrid kyseliny maselne///UNII-A88LE742VX///HSDB 5369///Anhydrid kyseliny maselne [Czech]///YHASWHZGWUONAO-UHFFFAOYSA-N///EINECS 203-383-4///SBB040852///UN2739///EPA Pesticide Chemical Code 077705///BRN 1099474///Ethyl butyryl acetate///AC1L1PKO///AC1Q5XEE///DSSTox_CID_6729///SCHEMBL8158///DSSTox_RID_78204///DSSTox_GSID_26729///ETHYL BUTYROYL ACETATE///KSC490Q0D///B103551_ALDRICH///W527211_ALDRICH///ACMC-2098j8///butanoic acid 1-oxobutyl ester///A88LE742VX///CHEMBL1566369///19270_FLUKA///CTK3J0801///ZINC8585875///Tox21_201086///ANW-15330///AR-1I1099///MFCD00009389///AKOS000269029///MCULE-7605031104",null,147319,{"$nulls":3},"C8H14O3",{"$nulls":3},"InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3","YHASWHZGWUONAO-UHFFFAOYSA-N",{"$nulls":6},158.094294308,"BUTYRIC ANHYDRIDE","InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3","YHASWHZGWUONAO-UHFFFAOYSA-N","InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3","YHASWHZGWUONAO-UHFFFAOYSA-N",0,1,0,7798,"http://pubchem.ncbi.nlm.nih.gov/compound/7798","wikidata","BUTYRIC ANHYDRIDE///Butanoic anhydride///n-Butyric anhydride///106-31-0///Butanoic acid, anhydride///butanoyl butanoate///Butyric acid anhydride///Butyryl oxide///Butanoic acid anhydride///Butyranhydrid///n-Butyric acid anhydride///Butyric anhydride N///n-Butanoic anhydride///Butanoic acid, 1,1'-anhydride///Butyranhydrid [Czech]///Caswell No. 132A///Anhydrid kyseliny maselne///UNII-A88LE742VX///HSDB 5369///Anhydrid kyseliny maselne [Czech]///YHASWHZGWUONAO-UHFFFAOYSA-N///EINECS 203-383-4///SBB040852///UN2739///EPA Pesticide Chemical Code 077705///BRN 1099474///Ethyl butyryl acetate///AC1L1PKO///AC1Q5XEE///DSSTox_CID_6729///SCHEMBL8158///DSSTox_RID_78204///DSSTox_GSID_26729///ETHYL BUTYROYL ACETATE///KSC490Q0D///B103551_ALDRICH///W527211_ALDRICH///ACMC-2098j8///butanoic acid 1-oxobutyl ester///A88LE742VX///CHEMBL1566369///19270_FLUKA///CTK3J0801///ZINC8585875///Tox21_201086///ANW-15330///AR-1I1099///MFCD00009389///AKOS000269029///MCULE-7605031104",null,1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,2.28]
[159,8.9230349,785066.25,23.33,"('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')","[(51.836875915527344, 1400.25390625), (52.876731872558594, 1297.05078125), (53.645984649658203, 1320.484130859375), (55.055107116699219, 9955.662109375), (59.049823760986328, 1734.329345703125), (59.366127014160156, 1244.774169921875), (62.161888122558594, 1419.4656982421875), (64.648445129394531, 1638.8095703125), (72.081649780273438, 143473.640625), (73.065597534179688, 1476.034423828125), (73.085037231445312, 1820.4290771484375), (80.974174499511719, 1721.224609375), (83.049858093261719, 2154.003662109375), (83.123138427734375, 1658.71875), (86.097221374511719, 1819.927490234375), (87.044647216796875, 2576.92041015625), (94.669090270996094, 1692.586669921875), (101.06027984619141, 11256.1162109375), (113.10789489746094, 63939.46484375), (118.08654022216797, 15742.37109375), (122.46788024902344, 1883.0728759765625), (141.10205078125, 2419.489013671875), (142.08670043945312, 9057.7763671875), (158.09864807128906, 2126.29296875), (158.1539306640625, 8426.0361328125), (158.19059753417969, 3568.783935546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GRWFGVWFFZKLTI-RKDXNWHRSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000453848289971,"GRWFGVWFFZKLTI-RKDXNWHRSA-N",37627,"CHEBI:28261","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28261","The (+)-enantiomer of alpha-pinene.","C10H16","HMDB35658","http://www.hmdb.ca/metabolites/HMDB35658",null,"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1","GRWFGVWFFZKLTI-RKDXNWHRSA-N",null,"C06306","http://www.genome.jp/dbget-bin/www_bget?C06306","LMPR0102120012","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0102120012","CPD-8754",136.125200512,"(+)-alpha-Pinene","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3","GRWFGVWFFZKLTI-UHFFFAOYSA-N","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1","GRWFGVWFFZKLTI-RKDXNWHRSA-N",0,1,0,82227,"http://pubchem.ncbi.nlm.nih.gov/compound/82227","chebi///lipidmaps///metacyc///hmdb","(+)-alpha-Pinene///7785-70-8///(1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene///(1R)-(+)-alpha-Pinene///(1R,5R)-2-Pinene///1R-(+)-a-pinene///(1R,5R)-alpha-pinene///(+)-Pin-2(3)-ene///CHEBI:28261///(1R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-ene///1R-alpha-Pinene///1R-a-Pinene///alpha-Pinene(dextro)///1R-(+)-alpha-pinene///(1R)-(+)-a-Pinene///(1R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene///D-alpha-PINENE///(+)--Pinene///PubChem18155///(+)-.alpha.-Pinene///UNII-H6CM4TWH1W///H6CM4TWH1W///(1R,5R)-pin-2-ene///DSSTox_CID_21671///DSSTox_RID_79811///DSSTox_GSID_41671///P45680_ALDRICH///Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-, (1R,5R)-///KSC918A0J///W290238_ALDRICH///(1R)-(+)-|A-Pinene///(+)-(1r,5r)-alpha-pinene///(+)-?-PINENE///147524_ALDRICH///268070_ALDRICH///CCRIS 9059///CHEMBL1236329///80605_FLUKA///CTK8B8004///ZINC967579///EINECS 232-087-8///Tox21_303429///2203AC///ANW-59110///MFCD00001346///ZINC00967579///EBD2198276///LMPR0102120012///NE10091///RP20300///NCGC00257486-01///AJ-24533///AK-48504///BC000911///KB-62531///OR000763///OR123174///SC-23004///CAS-7785-70-8///ST2414095///4,7,7-trimethylbicyclo[3.1.1]hept-3-ene///C06306///A839247///I14-7863///Q-101284///3B1-008051///(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE///UNII-JPF3YI7O34 component GRWFGVWFFZKLTI-RKDXNWHRSA-N///Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-, (1theta)-",null,37627,"CHEBI:28261","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28261","The (+)-enantiomer of alpha-pinene.","C10H16","HMDB35658","http://www.hmdb.ca/metabolites/HMDB35658",null,"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1","GRWFGVWFFZKLTI-RKDXNWHRSA-N",null,"C06306","http://www.genome.jp/dbget-bin/www_bget?C06306","LMPR0102120012","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0102120012","CPD-8754",136.125200512,"(+)-alpha-Pinene","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3","GRWFGVWFFZKLTI-UHFFFAOYSA-N","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1","GRWFGVWFFZKLTI-RKDXNWHRSA-N",0,1,0,82227,"http://pubchem.ncbi.nlm.nih.gov/compound/82227","chebi///lipidmaps///metacyc///hmdb","(+)-alpha-Pinene///7785-70-8///(1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene///(1R)-(+)-alpha-Pinene///(1R,5R)-2-Pinene///1R-(+)-a-pinene///(1R,5R)-alpha-pinene///(+)-Pin-2(3)-ene///CHEBI:28261///(1R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-ene///1R-alpha-Pinene///1R-a-Pinene///alpha-Pinene(dextro)///1R-(+)-alpha-pinene///(1R)-(+)-a-Pinene///(1R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene///D-alpha-PINENE///(+)--Pinene///PubChem18155///(+)-.alpha.-Pinene///UNII-H6CM4TWH1W///H6CM4TWH1W///(1R,5R)-pin-2-ene///DSSTox_CID_21671///DSSTox_RID_79811///DSSTox_GSID_41671///P45680_ALDRICH///Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-, (1R,5R)-///KSC918A0J///W290238_ALDRICH///(1R)-(+)-|A-Pinene///(+)-(1r,5r)-alpha-pinene///(+)-?-PINENE///147524_ALDRICH///268070_ALDRICH///CCRIS 9059///CHEMBL1236329///80605_FLUKA///CTK8B8004///ZINC967579///EINECS 232-087-8///Tox21_303429///2203AC///ANW-59110///MFCD00001346///ZINC00967579///EBD2198276///LMPR0102120012///NE10091///RP20300///NCGC00257486-01///AJ-24533///AK-48504///BC000911///KB-62531///OR000763///OR123174///SC-23004///CAS-7785-70-8///ST2414095///4,7,7-trimethylbicyclo[3.1.1]hept-3-ene///C06306///A839247///I14-7863///Q-101284///3B1-008051///(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE///UNII-JPF3YI7O34 component GRWFGVWFFZKLTI-RKDXNWHRSA-N///Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-, (1theta)-",null,1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,2.28]
[159,10.125813,539006.0625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.134605407714844, 1654.76025390625), (53.136993408203125, 1392.12890625), (55.055107116699219, 2911.706787109375), (60.159927368164062, 1694.643798828125), (72.081657409667969, 118602.6640625), (76.291511535644531, 1622.83642578125), (80.873497009277344, 1891.301025390625), (83.050422668457031, 1897.2357177734375), (86.096839904785156, 1856.9879150390625), (88.376174926757812, 1643.2425537109375), (100.07593536376953, 2933.774658203125), (101.06011199951172, 9788.8544921875), (101.57066345214844, 1554.6387939453125), (102.39320373535156, 1656.795166015625), (113.10787200927734, 50405.62890625), (114.11165618896484, 1932.678955078125), (118.08647918701172, 12161.9462890625), (118.56657409667969, 1682.490478515625), (129.51591491699219, 1562.365234375), (133.06626892089844, 2258.927001953125), (141.10234069824219, 3404.132568359375), (142.08650207519531, 4042.36865234375), (158.09977722167969, 2456.277587890625), (158.15383911132812, 10402.44921875), (158.19029235839844, 7355.443359375), (159.0999755859375, 3640.9794921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GLCGEJFIZRSXBL-HCNIIHBUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0147528118821,"GLCGEJFIZRSXBL-HCNIIHBUSA-N",173856,null,null,"No description","C12H14",{"$nulls":3},"InChI=1S/C12H14/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H,1-2H2/b7-5+,8-6+,11-9+,12-10+","GLCGEJFIZRSXBL-HCNIIHBUSA-N",{"$nulls":6},158.109550448,"Untitled","InChI=1S/C12H14/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H,1-2H2","GLCGEJFIZRSXBL-UHFFFAOYSA-N","InChI=1S/C12H14/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H,1-2H2/b7-5+,8-6+,11-9+,12-10+","GLCGEJFIZRSXBL-HCNIIHBUSA-N",0,0,0,{"$nulls":5},173856,null,null,"No description","C12H14",{"$nulls":3},"InChI=1S/C12H14/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H,1-2H2/b7-5+,8-6+,11-9+,12-10+","GLCGEJFIZRSXBL-HCNIIHBUSA-N",{"$nulls":6},158.109550448,"Untitled","InChI=1S/C12H14/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H,1-2H2","GLCGEJFIZRSXBL-UHFFFAOYSA-N","InChI=1S/C12H14/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H,1-2H2/b7-5+,8-6+,11-9+,12-10+","GLCGEJFIZRSXBL-HCNIIHBUSA-N",0,0,0,{"$nulls":5},1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,2.28]
[159,9.6390666,705920.875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.152568817138672, 1415.5826416015625), (55.055286407470703, 6043.513671875), (62.802577972412109, 1659.531005859375), (69.368095397949219, 1552.6768798828125), (70.739234924316406, 1409.9652099609375), (72.081649780273438, 135788.984375), (73.084716796875, 2610.710205078125), (100.08971405029297, 1856.75244140625), (101.06005859375, 9058.1357421875), (113.10781097412109, 66659.046875), (116.23257446289062, 1549.5960693359375), (118.08681488037109, 13426.2236328125), (131.50270080566406, 1659.6976318359375), (141.10249328613281, 2992.4873046875), (142.08634948730469, 7630.85888671875), (158.09857177734375, 1866.6400146484375), (158.15438842773438, 7136.96044921875), (158.19038391113281, 7497.33837890625), (159.10020446777344, 3770.248046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WTARULDDTDQWMU-IUCAKERBSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00029271023366,"WTARULDDTDQWMU-IUCAKERBSA-N",136961,"CHEBI:28359","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28359","The (1S,5S)-enantiomer of beta-pinene.","C10H16","HMDB36559","http://www.hmdb.ca/metabolites/HMDB36559",null,"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1","WTARULDDTDQWMU-IUCAKERBSA-N",null,"C06307","http://www.genome.jp/dbget-bin/www_bget?C06307","LMPR0102120013","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0102120013","CPD-4891",136.125200512,"(-)-beta-Pinene","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3","WTARULDDTDQWMU-UHFFFAOYSA-N","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1","WTARULDDTDQWMU-IUCAKERBSA-N",0,1,0,440967,"http://pubchem.ncbi.nlm.nih.gov/compound/440967","chebi///lipidmaps///metacyc///hmdb","(-)-beta-Pinene///18172-67-3///(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane///(1S)-(-)-beta-Pinene///(-)-nopinene///(-)-b-Pinene///UNII-AFN153A7SU///(1S)-(1)-beta-Pinene///(-)-(1S,5S)-beta-pinene///CHEBI:28359///(1S,5S)-2(10)-Pinene///(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane///Terbenthene///Rosemarel///(-)-Pin-2(10)-ene///l-beta-Pinene///beta-Pinene 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beta-pinene.","C10H16","HMDB36559","http://www.hmdb.ca/metabolites/HMDB36559",null,"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1","WTARULDDTDQWMU-IUCAKERBSA-N",null,"C06307","http://www.genome.jp/dbget-bin/www_bget?C06307","LMPR0102120013","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0102120013","CPD-4891",136.125200512,"(-)-beta-Pinene","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3","WTARULDDTDQWMU-UHFFFAOYSA-N","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1","WTARULDDTDQWMU-IUCAKERBSA-N",0,1,0,440967,"http://pubchem.ncbi.nlm.nih.gov/compound/440967","chebi///lipidmaps///metacyc///hmdb","(-)-beta-Pinene///18172-67-3///(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane///(1S)-(-)-beta-Pinene///(-)-nopinene///(-)-b-Pinene///UNII-AFN153A7SU///(1S)-(1)-beta-Pinene///(-)-(1S,5S)-beta-pinene///CHEBI:28359///(1S,5S)-2(10)-Pinene///(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane///Terbenthene///Rosemarel///(-)-Pin-2(10)-ene///l-beta-Pinene///beta-Pinene 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(1S,5S)-thuj-4(10)-ene///10408-16-9///l-Sabinene///SNE///(1S)-sabinene///(-)-(1S)-sabinene///(-)-4(10)-Thujene///CHEBI:50028///(1S,5S)-thuj-4(10)-ene///ZINC1599726///LMPR0102120035///(1S,5S)-(-)-4(10)-Thujene///CJ-25724///FT-0674491///FT-0674492///C20242///(1S)-4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane///UNII-7D1TL44GPC component NDVASEGYNIMXJL-UWVGGRQHSA-N///(1S,5S)-4-Methylene-1-(1-methylethyl)-bicyclo[3.1.0]hexane///(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane",null,79708,"CHEBI:50028","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50028",null,"C10H16","HMDB36076///HMDB34928","http://www.hmdb.ca/metabolites/HMDB36076///http://www.hmdb.ca/metabolites/HMDB34928",null,"InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1","NDVASEGYNIMXJL-UWVGGRQHSA-N",null,"C20242","http://www.genome.jp/dbget-bin/www_bget?C20242","LMPR0102120035","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPR0102120035","CPD-14012",136.125200512,"(-)-Sabinene","InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3","NDVASEGYNIMXJL-UHFFFAOYSA-N","InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1","NDVASEGYNIMXJL-UWVGGRQHSA-N",0,1,0,11051711,"http://pubchem.ncbi.nlm.nih.gov/compound/11051711","chebi///lipidmaps///metacyc///hmdb","(-)-Sabinene///(1S,5S)-sabinene///(1S,5S)-1-isopropyl-4-methylenebicyclo[3.1.0]hexane///(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane 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0.00054857990946]",1.14363274377E-4,"TWCNAXRPQBLSNO-UWVGGRQHSA-N",118346,"CHEBI:90014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90014",null,"C10H16","HMDB61793","http://www.hmdb.ca/metabolites/HMDB61793",null,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9-10H,1,5,7H2,2-3H3/t9-,10-/m0/s1","TWCNAXRPQBLSNO-UWVGGRQHSA-N",{"$nulls":6},136.125200512,"(1R)-(+)-trans-Isolimonene","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9-10H,1,5,7H2,2-3H3","TWCNAXRPQBLSNO-UHFFFAOYSA-N","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9-10H,1,5,7H2,2-3H3/t9-,10-/m0/s1","TWCNAXRPQBLSNO-UWVGGRQHSA-N",0,1,0,78790,"http://pubchem.ncbi.nlm.nih.gov/compound/78790","chebi///hmdb","(1R)-(+)-trans-Isolimonene///5113-87-1///(+)-trans-Isolimonene///(+)-p-Mentha-2,8-diene///p-mentha-2,8-diene,(1r,4r)-(+)-///(3R,6R)-3-Isopropenyl-6-methylcyclohexene///p-Mentha-2,8-diene, (1R,4R)-(+)-///Cyclohexene, 3-methyl-6-(1-methylethenyl)-, (3R-trans)-///Isolimonene, trans-(+)-///(+)-3R-trans-Isolimonene///(+)-(1R,4R)-trans-Isolimonene///(1R)-trans-isolimonene///AC1L2VYY///3-Isopropenyl-6-methyl-1-cyclohexene-, (3R-trans)-///AC1Q2A4X///()-p-Mentha-2,8-diene///(1R)-()-trans-Isolimonene///58923_ALDRICH///58923_FLUKA///CTK8F1590///TWCNAXRPQBLSNO-UWVGGRQHSA-N///EINECS 225-843-3///AR-1L1332///ZINC71776046///AKOS017343718///KB-00410///OR014754///(3R,6R)-3-methyl-6-prop-1-en-2-ylcyclohexene///(3R-trans)-3-Methyl-6-(1-methylvinyl)cyclohexene///(3R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-1-ene///Cyclohexene,3-methyl-6-(1-methylethenyl)-, 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trans-(+)-///(+)-3R-trans-Isolimonene///(+)-(1R,4R)-trans-Isolimonene///(1R)-trans-isolimonene///AC1L2VYY///3-Isopropenyl-6-methyl-1-cyclohexene-, (3R-trans)-///AC1Q2A4X///()-p-Mentha-2,8-diene///(1R)-()-trans-Isolimonene///58923_ALDRICH///58923_FLUKA///CTK8F1590///TWCNAXRPQBLSNO-UWVGGRQHSA-N///EINECS 225-843-3///AR-1L1332///ZINC71776046///AKOS017343718///KB-00410///OR014754///(3R,6R)-3-methyl-6-prop-1-en-2-ylcyclohexene///(3R-trans)-3-Methyl-6-(1-methylvinyl)cyclohexene///(3R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-1-ene///Cyclohexene,3-methyl-6-(1-methylethenyl)-, (3R,6R)-",null,1190,"AN2","WaterND",-3092412.642,1212412.19857,-2.55062811613,0.0434538179116,"159.1130@2.28",0.14337360507,2.28]
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hexanoyl.","C8H15NO3","HMDB00701","http://www.hmdb.ca/metabolites/HMDB00701",null,"InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)","UPCKIPHSXMXJOX-UHFFFAOYSA-N",{"$nulls":6},173.10519334,"Hexanoylglycine","InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)","UPCKIPHSXMXJOX-UHFFFAOYSA-N","InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)","UPCKIPHSXMXJOX-UHFFFAOYSA-N",0,1,0,99463,"http://pubchem.ncbi.nlm.nih.gov/compound/99463","chebi///hmdb","Hexanoylglycine///N-Caproylglycine///Caproylglycine///n-Hexanoylglycine///HEXANOYL GLYCINE///2-hexanamidoacetic acid///24003-67-6///N-hexanoyl-Glycine///N-(1-oxohexyl)glycine///NSC 224460///Glycine,N-(1-oxohexyl)-///AC1L40WW///AC1Q5OL4///Glycine, N-(1-oxohexyl)-///2-(hexanoylamino)acetic acid///CBDivE_014046///SCHEMBL231559///CHEBI:64390///CTK4F2739///HMDB00701///ZINC1756919///AR-1K6510///NSC224460///AKOS009109227///NSC-224460///AK517824///LP081716///FT-0669132",null,122987,"CHEBI:64390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64390","An N-acylglycine in which the acyl group is specified as hexanoyl.","C8H15NO3","HMDB00701","http://www.hmdb.ca/metabolites/HMDB00701",null,"InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)","UPCKIPHSXMXJOX-UHFFFAOYSA-N",{"$nulls":6},173.10519334,"Hexanoylglycine","InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)","UPCKIPHSXMXJOX-UHFFFAOYSA-N","InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)","UPCKIPHSXMXJOX-UHFFFAOYSA-N",0,1,0,99463,"http://pubchem.ncbi.nlm.nih.gov/compound/99463","chebi///hmdb","Hexanoylglycine///N-Caproylglycine///Caproylglycine///n-Hexanoylglycine///HEXANOYL GLYCINE///2-hexanamidoacetic acid///24003-67-6///N-hexanoyl-Glycine///N-(1-oxohexyl)glycine///NSC 224460///Glycine,N-(1-oxohexyl)-///AC1L40WW///AC1Q5OL4///Glycine, N-(1-oxohexyl)-///2-(hexanoylamino)acetic acid///CBDivE_014046///SCHEMBL231559///CHEBI:64390///CTK4F2739///HMDB00701///ZINC1756919///AR-1K6510///NSC224460///AKOS009109227///NSC-224460///AK517824///LP081716///FT-0669132",null,209,"AN2","WaterND",-104193687.75,29642048.074,-3.51506371928,0.0125937513099,"174.1318@2.25",0.0637317655864,2.25]
[174,1.1624782,878107.3125,43.33,"('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')","[(53.940059661865234, 2857.326416015625), (55.935493469238281, 15139.4853515625), (56.943222045898438, 2220.119384765625), (59.061397552490234, 71807.609375), (62.745723724365234, 1654.4500732421875), (65.330764770507812, 1543.698486328125), (66.7037353515625, 1791.6712646484375), (68.997962951660156, 17927.216796875), (69.070762634277344, 2267.970947265625), (70.029533386230469, 13306.5537109375), (70.9588623046875, 2708.9462890625), (72.045578002929688, 1776.908935546875), (72.937965393066406, 19328.662109375), (74.024505615234375, 2974.037109375), (82.88385009765625, 1655.69775390625), (86.09722900390625, 16382.9189453125), (87.056068420410156, 133723.34375), (88.040107727050781, 18248.392578125), (88.059539794921875, 1907.445556640625), (88.968795776367188, 2086.602783203125), (90.943618774414062, 1629.0106201171875), (90.948272705078125, 13519.9580078125), (94.213111877441406, 1732.0374755859375), (94.629264831542969, 1985.2159423828125), (97.040489196777344, 2230.5810546875), (98.02423095703125, 9402.025390625), (99.008506774902344, 14136.95703125), (111.008056640625, 20792.197265625), (111.05570220947266, 8073.65087890625), (111.40671539306641, 1967.763427734375), (113.96443176269531, 4373.1875), (115.05078125, 16637.9921875), (116.03482055664062, 15171.0771484375), (123.96617126464844, 2009.005615234375), (126.95555114746094, 2224.4521484375), (129.01844787597656, 2315.37451171875), (129.06582641601562, 13627.9365234375), (130.9786376953125, 5916.19775390625), (132.95858764648438, 2551.439453125), (139.00289916992188, 18731.728515625), (140.0340576171875, 2722.13720703125), (144.96688842773438, 2936.523193359375), (145.13555908203125, 1795.61474609375), (145.94749450683594, 1765.506103515625), (146.06010437011719, 10442.27734375), (148.9779052734375, 2779.588623046875), (148.98997497558594, 3380.200927734375), (151.94119262695312, 3235.551513671875), (156.97479248046875, 3419.206298828125), (157.06126403808594, 15541.2119140625), (172.03984069824219, 1958.8043212890625), (173.12925720214844, 2702.42138671875), (174.05569458007812, 4463.03173828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UGQFCTZXVAPVCS-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.73904240158E-3,"UGQFCTZXVAPVCS-UHFFFAOYSA-N",120957,{"$nulls":3},"C11H11NO","HMDB32887","http://www.hmdb.ca/metabolites/HMDB32887",null,"InChI=1S/C11H11NO/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,13H,12H2,1H3","UGQFCTZXVAPVCS-UHFFFAOYSA-N",{"$nulls":6},173.084063972,"4-Amino-2-methyl-1-naphthol","InChI=1S/C11H11NO/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,13H,12H2,1H3","UGQFCTZXVAPVCS-UHFFFAOYSA-N","InChI=1S/C11H11NO/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,13H,12H2,1H3","UGQFCTZXVAPVCS-UHFFFAOYSA-N",0,1,0,6754,"http://pubchem.ncbi.nlm.nih.gov/compound/6754","hmdb","4-Amino-2-methyl-1-naphthol///Kayvisyn///Synkamin///Synkamin base///Vitamin k5///3-Methyl-4-hydroxy-1-naphthylamine///4-Amino-2-methyl-1-naphthalenol///1-Naphthalenol, 4-amino-2-methyl-///83-70-5///UNII-KKP97T7O0X///1-Hydroxy-2-methyl-4-aminonaphthalene///2-Methyl-4-amino-1-hydroxynaphthalene///1-NAPHTHOL, 4-AMINO-2-METHYL-///C11H11NO///4-amino-2-methylnaphthalen-1-ol///4-Amino-2-methyl-1-naphthalenol, hydrochloride///BRN 2719282///ST51040339///89298-62-4///1-Naphthalenol, 4-amino-2-methyl-, hydrochloride (1:1)///4-amino-2-methylnaphthol///AC1L1N8D///AC1Q7AV9///KKP97T7O0X///SCHEMBL318448///130-24-5 (hydrochloride)///CTK8D4361///UGQFCTZXVAPVCS-UHFFFAOYSA-N///1-Naphthalenol,4-amino-2-methyl-///ZINC1673578///5856AF///AR-1G0605///ZINC01673578///AKOS006273533///4-Amino-2-methyl-1-hydroxynaphthalene///MCULE-1878308496///CJ-27273///LS-95411///OR120458///3-13-00-01920 (Beilstein Handbook Reference)",null,120957,{"$nulls":3},"C11H11NO","HMDB32887","http://www.hmdb.ca/metabolites/HMDB32887",null,"InChI=1S/C11H11NO/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,13H,12H2,1H3","UGQFCTZXVAPVCS-UHFFFAOYSA-N",{"$nulls":6},173.084063972,"4-Amino-2-methyl-1-naphthol","InChI=1S/C11H11NO/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,13H,12H2,1H3","UGQFCTZXVAPVCS-UHFFFAOYSA-N","InChI=1S/C11H11NO/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,13H,12H2,1H3","UGQFCTZXVAPVCS-UHFFFAOYSA-N",0,1,0,6754,"http://pubchem.ncbi.nlm.nih.gov/compound/6754","hmdb","4-Amino-2-methyl-1-naphthol///Kayvisyn///Synkamin///Synkamin base///Vitamin k5///3-Methyl-4-hydroxy-1-naphthylamine///4-Amino-2-methyl-1-naphthalenol///1-Naphthalenol, 4-amino-2-methyl-///83-70-5///UNII-KKP97T7O0X///1-Hydroxy-2-methyl-4-aminonaphthalene///2-Methyl-4-amino-1-hydroxynaphthalene///1-NAPHTHOL, 4-AMINO-2-METHYL-///C11H11NO///4-amino-2-methylnaphthalen-1-ol///4-Amino-2-methyl-1-naphthalenol, hydrochloride///BRN 2719282///ST51040339///89298-62-4///1-Naphthalenol, 4-amino-2-methyl-, hydrochloride (1:1)///4-amino-2-methylnaphthol///AC1L1N8D///AC1Q7AV9///KKP97T7O0X///SCHEMBL318448///130-24-5 (hydrochloride)///CTK8D4361///UGQFCTZXVAPVCS-UHFFFAOYSA-N///1-Naphthalenol,4-amino-2-methyl-///ZINC1673578///5856AF///AR-1G0605///ZINC01673578///AKOS006273533///4-Amino-2-methyl-1-hydroxynaphthalene///MCULE-1878308496///CJ-27273///LS-95411///OR120458///3-13-00-01920 (Beilstein Handbook Reference)",null,8819,"AN2","WaterND",-623559.293967,216685.898578,-2.87771053889,0.0281418401285,"174.0872@6.03",0.107408265588,6.03]
[174,1.1624782,878107.3125,43.33,"('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')","[(53.940059661865234, 2857.326416015625), (55.935493469238281, 15139.4853515625), (56.943222045898438, 2220.119384765625), (59.061397552490234, 71807.609375), (62.745723724365234, 1654.4500732421875), (65.330764770507812, 1543.698486328125), (66.7037353515625, 1791.6712646484375), (68.997962951660156, 17927.216796875), (69.070762634277344, 2267.970947265625), (70.029533386230469, 13306.5537109375), (70.9588623046875, 2708.9462890625), (72.045578002929688, 1776.908935546875), (72.937965393066406, 19328.662109375), (74.024505615234375, 2974.037109375), (82.88385009765625, 1655.69775390625), (86.09722900390625, 16382.9189453125), (87.056068420410156, 133723.34375), (88.040107727050781, 18248.392578125), (88.059539794921875, 1907.445556640625), (88.968795776367188, 2086.602783203125), (90.943618774414062, 1629.0106201171875), (90.948272705078125, 13519.9580078125), (94.213111877441406, 1732.0374755859375), (94.629264831542969, 1985.2159423828125), (97.040489196777344, 2230.5810546875), (98.02423095703125, 9402.025390625), (99.008506774902344, 14136.95703125), (111.008056640625, 20792.197265625), (111.05570220947266, 8073.65087890625), (111.40671539306641, 1967.763427734375), (113.96443176269531, 4373.1875), (115.05078125, 16637.9921875), (116.03482055664062, 15171.0771484375), (123.96617126464844, 2009.005615234375), (126.95555114746094, 2224.4521484375), (129.01844787597656, 2315.37451171875), (129.06582641601562, 13627.9365234375), (130.9786376953125, 5916.19775390625), (132.95858764648438, 2551.439453125), (139.00289916992188, 18731.728515625), (140.0340576171875, 2722.13720703125), (144.96688842773438, 2936.523193359375), (145.13555908203125, 1795.61474609375), (145.94749450683594, 1765.506103515625), (146.06010437011719, 10442.27734375), (148.9779052734375, 2779.588623046875), (148.98997497558594, 3380.200927734375), (151.94119262695312, 3235.551513671875), (156.97479248046875, 3419.206298828125), (157.06126403808594, 15541.2119140625), (172.03984069824219, 1958.8043212890625), (173.12925720214844, 2702.42138671875), (174.05569458007812, 4463.03173828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DLNKOYKMWOXYQA-IONNQARKSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.63618785957e-06,"d":"2.64E-06"},"DLNKOYKMWOXYQA-IONNQARKSA-N",23112,"CHEBI:4109","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4109",null,"C9H13NO",{"$nulls":3},"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1","DLNKOYKMWOXYQA-IONNQARKSA-N",null,"C08300","http://www.genome.jp/dbget-bin/www_bget?C08300",null,null,"CPD-9953",151.099714036,"Cathine","InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3","DLNKOYKMWOXYQA-UHFFFAOYSA-N","InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1","DLNKOYKMWOXYQA-IONNQARKSA-N",0,1,0,441457,"http://pubchem.ncbi.nlm.nih.gov/compound/441457","chebi///wikidata///metacyc","Cathine///(+)-Norpseudoephedrine///D-Cathine///Pseudonorephedrine///(1S,2S)-2-amino-1-phenylpropan-1-ol///(+)-Norephedrin///Katine///d-Phenylpropanolamine///UNII-E1L4ZW2F8O///psi-Norephedrine///CHEBI:4109///Norpseudoephedrine///d-Norpseudoephedrine///d-Nor-psi-ephedrine///threo-1-Phenyl-1-hydroxy-2-aminopropane///threo-2-Amino-1-hydroxy-1-phenylpropane///Cathina///Cathinum///Minusine///37577-28-9///492-39-7///l-Nor-psi-ephedrin///Cathine (INN)///Cathine [INN]///l-Nor-psi-ephedrine///D-(+)-Norephedrine///Cathina [INN-Spanish]///D-(+)-Norpseudoephedrine///Norpseudoephedrine, (+)-///Constituent of \"Khat\" plant///(1S,2R)-(+)-Norephedrine///Cathin///EINECS 253-014-6///Nor-psi-ephedrine///d-Norpseudoephedrin///(R*,R*)-alpha-(1-Aminoethyl)benzyl alcohol///(+)-Pseudonorephedrine///Benzenemethanol, alpha-(1-aminoethyl)-, (R*,R*)-///NCGC00016416-01///CAS-154-41-6///AC1L9B7M///Benzenemethanol, .alpha.-(1-aminoethyl)-, [S-(R*,R*)]-///Benzenemethanol, alpha-((1S)-1-aminoethyl)-, (alphaS)-///E1L4ZW2F8O///SCHEMBL34132///Benzenemethanol, alpha-((1R)-1-aminoethyl)-, (alphaR)-rel-///ZINC1100///CHEMBL1412041///DLNKOYKMWOXYQA-IONNQARKSA-N///16960-27-3///1926-74-5///27818-48-0///36393-56-3///6891-23-2///BDBM50405615///PDSP1_001353///PDSP2_001337///AKOS015891205///DB01486///(1S,2S)-2-amino-1-phenyl-1-propanol///AK205108///OR040366///OR273420///(1S,2S)-2-amino-1-phenyl-propan-1-ol///2-Amino-1-phenyl-1-propanol, (+)- #///(1S,2S)-2-azanyl-1-phenyl-propan-1-ol///C08300///D07627///X-1736///4-13-00-01874 (Beilstein Handbook Reference)///A823766///I01-8923///J-500428///UNII-27A0HLC3HH component DLNKOYKMWOXYQA-IONNQARKSA-N",null,23112,"CHEBI:4109","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4109",null,"C9H13NO",{"$nulls":3},"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1","DLNKOYKMWOXYQA-IONNQARKSA-N",null,"C08300","http://www.genome.jp/dbget-bin/www_bget?C08300",null,null,"CPD-9953",151.099714036,"Cathine","InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3","DLNKOYKMWOXYQA-UHFFFAOYSA-N","InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1","DLNKOYKMWOXYQA-IONNQARKSA-N",0,1,0,441457,"http://pubchem.ncbi.nlm.nih.gov/compound/441457","chebi///wikidata///metacyc","Cathine///(+)-Norpseudoephedrine///D-Cathine///Pseudonorephedrine///(1S,2S)-2-amino-1-phenylpropan-1-ol///(+)-Norephedrin///Katine///d-Phenylpropanolamine///UNII-E1L4ZW2F8O///psi-Norephedrine///CHEBI:4109///Norpseudoephedrine///d-Norpseudoephedrine///d-Nor-psi-ephedrine///threo-1-Phenyl-1-hydroxy-2-aminopropane///threo-2-Amino-1-hydroxy-1-phenylpropane///Cathina///Cathinum///Minusine///37577-28-9///492-39-7///l-Nor-psi-ephedrin///Cathine (INN)///Cathine [INN]///l-Nor-psi-ephedrine///D-(+)-Norephedrine///Cathina [INN-Spanish]///D-(+)-Norpseudoephedrine///Norpseudoephedrine, (+)-///Constituent of \"Khat\" plant///(1S,2R)-(+)-Norephedrine///Cathin///EINECS 253-014-6///Nor-psi-ephedrine///d-Norpseudoephedrin///(R*,R*)-alpha-(1-Aminoethyl)benzyl alcohol///(+)-Pseudonorephedrine///Benzenemethanol, alpha-(1-aminoethyl)-, (R*,R*)-///NCGC00016416-01///CAS-154-41-6///AC1L9B7M///Benzenemethanol, .alpha.-(1-aminoethyl)-, [S-(R*,R*)]-///Benzenemethanol, alpha-((1S)-1-aminoethyl)-, (alphaS)-///E1L4ZW2F8O///SCHEMBL34132///Benzenemethanol, alpha-((1R)-1-aminoethyl)-, (alphaR)-rel-///ZINC1100///CHEMBL1412041///DLNKOYKMWOXYQA-IONNQARKSA-N///16960-27-3///1926-74-5///27818-48-0///36393-56-3///6891-23-2///BDBM50405615///PDSP1_001353///PDSP2_001337///AKOS015891205///DB01486///(1S,2S)-2-amino-1-phenyl-1-propanol///AK205108///OR040366///OR273420///(1S,2S)-2-amino-1-phenyl-propan-1-ol///2-Amino-1-phenyl-1-propanol, (+)- #///(1S,2S)-2-azanyl-1-phenyl-propan-1-ol///C08300///D07627///X-1736///4-13-00-01874 (Beilstein Handbook Reference)///A823766///I01-8923///J-500428///UNII-27A0HLC3HH component DLNKOYKMWOXYQA-IONNQARKSA-N",null,209,"AN2","WaterND",-104193687.75,29642048.074,-3.51506371928,0.0125937513099,"174.1318@2.25",0.0637317655864,2.25]
[174,2.3404983,39671308,43.33,"('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')","[(50.637813568115234, 149563.28125), (57.652214050292969, 171893.171875), (59.061431884765625, 725855.3125), (59.218269348144531, 133484.09375), (62.601657867431641, 140179.9375), (69.070747375488281, 2563779.25), (70.074150085449219, 215811.859375), (71.061126708984375, 824729.875), (73.065544128417969, 400963.3125), (82.658195495605469, 148854.171875), (85.076828002929688, 188069.84375), (86.097190856933594, 14230061.0), (87.100440979003906, 2447549.5), (97.065422058105469, 384056.75), (115.0758056640625, 391887.5), (125.05953216552734, 149510.484375), (127.12344360351562, 3746806.75), (128.12696838378906, 838301.9375), (132.10214233398438, 713503.75), (153.90228271484375, 182081.59375), (156.12252807617188, 175620.734375), (169.2991943359375, 172712.296875), (173.11370849609375, 294220.25), (173.1287841796875, 7421070.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QHJMFSMPSZREIF-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000651780818816,"QHJMFSMPSZREIF-UHFFFAOYSA-N",100040,"CHEBI:48614","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48614","A dimethylnaphthalene carrying methyl groups at positions 1 and 3.","C12H12",{"$nulls":3},"InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3","QHJMFSMPSZREIF-UHFFFAOYSA-N",{"$nulls":6},156.093900384,"1,3-DIMETHYLNAPHTHALENE","InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3","QHJMFSMPSZREIF-UHFFFAOYSA-N","InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3","QHJMFSMPSZREIF-UHFFFAOYSA-N",0,1,0,11327,"http://pubchem.ncbi.nlm.nih.gov/compound/11327","chebi","1,3-DIMETHYLNAPHTHALENE///575-41-7///Naphthalene, 1,3-dimethyl-///1,3-DMN///1,3-dimethyl-naphthalene///CHEMBL370524///CHEBI:48614///EINECS 209-384-6///NSC 66991///BRN 2039378///NSC66991///ACMC-1AJSV///1,3-Dimethyl naphthalene///AC1L1X4A///Naphthalene,1,3-dimethyl-///Ambap575-41-7///D170208_ALDRICH///QHJMFSMPSZREIF-UHFFFAOYSA-N///ZINC1694147///ANW-32742///BDBM50159274///MFCD00004036///NSC-66991///AKOS015913366///VZ20594///AK386210///CJ-28398///KB-10404///LS-94558///OR001571///OR201721///TR-020082///D0830///FT-0606698///ST45021940///4-05-00-01708 (Beilstein Handbook Reference)///NAPHTHALENE,1,3(OR 1,7)-DIMETHYL- (9CI)///I14-46765///InChI=1/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H///111495-85-3",null,100040,"CHEBI:48614","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48614","A dimethylnaphthalene carrying methyl groups at positions 1 and 3.","C12H12",{"$nulls":3},"InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3","QHJMFSMPSZREIF-UHFFFAOYSA-N",{"$nulls":6},156.093900384,"1,3-DIMETHYLNAPHTHALENE","InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3","QHJMFSMPSZREIF-UHFFFAOYSA-N","InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3","QHJMFSMPSZREIF-UHFFFAOYSA-N",0,1,0,11327,"http://pubchem.ncbi.nlm.nih.gov/compound/11327","chebi","1,3-DIMETHYLNAPHTHALENE///575-41-7///Naphthalene, 1,3-dimethyl-///1,3-DMN///1,3-dimethyl-naphthalene///CHEMBL370524///CHEBI:48614///EINECS 209-384-6///NSC 66991///BRN 2039378///NSC66991///ACMC-1AJSV///1,3-Dimethyl naphthalene///AC1L1X4A///Naphthalene,1,3-dimethyl-///Ambap575-41-7///D170208_ALDRICH///QHJMFSMPSZREIF-UHFFFAOYSA-N///ZINC1694147///ANW-32742///BDBM50159274///MFCD00004036///NSC-66991///AKOS015913366///VZ20594///AK386210///CJ-28398///KB-10404///LS-94558///OR001571///OR201721///TR-020082///D0830///FT-0606698///ST45021940///4-05-00-01708 (Beilstein Handbook Reference)///NAPHTHALENE,1,3(OR 1,7)-DIMETHYL- (9CI)///I14-46765///InChI=1/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H///111495-85-3",null,209,"AN2","WaterND",-104193687.75,29642048.074,-3.51506371928,0.0125937513099,"174.1318@2.25",0.0637317655864,2.25]
[174,1.3842856,132404304,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.249134063720703, 64773.6640625), (57.057403564453125, 44491.77734375), (59.061378479003906, 670452.0), (69.070808410644531, 1449221.875), (69.07421875, 88356.9765625), (70.0740966796875, 65282.62890625), (70.483047485351562, 43947.41796875), (71.061210632324219, 69783.1640625), (73.065574645996094, 222574.703125), (79.466751098632812, 45904.67578125), (79.942329406738281, 41654.69921875), (86.097190856933594, 11398918.0), (87.055923461914062, 239949.234375), (87.100425720214844, 1199288.125), (97.065574645996094, 476262.65625), (99.055290222167969, 70023.8203125), (111.67814636230469, 45096.4453125), (114.09141540527344, 49336.16796875), (115.07579040527344, 862449.1875), (116.03461456298828, 55005.2109375), (127.12333679199219, 4123348.0), (128.12709045410156, 593590.5), (132.10223388671875, 1206544.0), (155.11871337890625, 374439.96875), (156.10246276855469, 414255.59375), (157.06106567382812, 90091.5234375), (173.12882995605469, 10532111.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_ACZFBYCNAVEFLC-YFKPBYRVSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00295938643207,"ACZFBYCNAVEFLC-YFKPBYRVSA-N",1313,"CHEBI:16373///CHEBI:57752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16373///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57752","The conjugate base of (S)-3-(imidazol-5-yl)lactic acid; major species at pH 7.3.","C6H8N2O3",{"$nulls":3},"InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1","ACZFBYCNAVEFLC-YFKPBYRVSA-N",{"$nulls":6},156.053492116,"(S)-2-hydroxy-3-(1H-imidazol-4-yl)propanoic acid","InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)","ACZFBYCNAVEFLC-UHFFFAOYSA-N","InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1","ACZFBYCNAVEFLC-YFKPBYRVSA-N",0,1,0,440129,"http://pubchem.ncbi.nlm.nih.gov/compound/440129","chebi","(S)-2-hydroxy-3-(1H-imidazol-4-yl)propanoic acid///14403-45-3///(S)-3-(Imidazol-5-yl)lactate///CHEBI:16373///L-beta-Imidazolelactic acid///(2S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid///ST51037305///L-?-Imidazolelactic acid///AC1L98QG///AC1Q59FN///I0625_SIGMA///SCHEMBL1312464///CHEMBL3251663///CTK8B8013///ACZFBYCNAVEFLC-YFKPBYRVSA-N///(S)-3-(imidazol-5-yl)lactic acid///7078AA///ANW-59143///CI-459///ZINC95170286///AKOS006274356///AKOS015917895///2-oC>>u-3-(4-ssasso>>u)+/-uEa///AJ-70715///AK-46526///SC-66349///2-Hydroxy-3-(4-Imidazolyl)propanoic acid///TC-071722///FT-0083366///(2S)-2-hydroxy-3-imidazol-5-ylpropanoic acid///C03817///(S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid///I14-8856///S14-1892///(2S)-2-hydroxy-3-(1H-imidazol-4-yl)propanoic acid",null,1313,"CHEBI:16373///CHEBI:57752","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16373///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57752","The conjugate base of (S)-3-(imidazol-5-yl)lactic acid; major species at pH 7.3.","C6H8N2O3",{"$nulls":3},"InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1","ACZFBYCNAVEFLC-YFKPBYRVSA-N",{"$nulls":6},156.053492116,"(S)-2-hydroxy-3-(1H-imidazol-4-yl)propanoic acid","InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)","ACZFBYCNAVEFLC-UHFFFAOYSA-N","InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1","ACZFBYCNAVEFLC-YFKPBYRVSA-N",0,1,0,440129,"http://pubchem.ncbi.nlm.nih.gov/compound/440129","chebi","(S)-2-hydroxy-3-(1H-imidazol-4-yl)propanoic acid///14403-45-3///(S)-3-(Imidazol-5-yl)lactate///CHEBI:16373///L-beta-Imidazolelactic acid///(2S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid///ST51037305///L-?-Imidazolelactic acid///AC1L98QG///AC1Q59FN///I0625_SIGMA///SCHEMBL1312464///CHEMBL3251663///CTK8B8013///ACZFBYCNAVEFLC-YFKPBYRVSA-N///(S)-3-(imidazol-5-yl)lactic acid///7078AA///ANW-59143///CI-459///ZINC95170286///AKOS006274356///AKOS015917895///2-oC>>u-3-(4-ssasso>>u)+/-uEa///AJ-70715///AK-46526///SC-66349///2-Hydroxy-3-(4-Imidazolyl)propanoic acid///TC-071722///FT-0083366///(2S)-2-hydroxy-3-imidazol-5-ylpropanoic acid///C03817///(S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid///I14-8856///S14-1892///(2S)-2-hydroxy-3-(1H-imidazol-4-yl)propanoic acid",null,8819,"AN2","WaterND",-623559.293967,216685.898578,-2.87771053889,0.0281418401285,"174.0872@6.03",0.107408265588,6.03]
[174,1.3842856,132404304,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.249134063720703, 64773.6640625), (57.057403564453125, 44491.77734375), (59.061378479003906, 670452.0), (69.070808410644531, 1449221.875), (69.07421875, 88356.9765625), (70.0740966796875, 65282.62890625), (70.483047485351562, 43947.41796875), (71.061210632324219, 69783.1640625), (73.065574645996094, 222574.703125), (79.466751098632812, 45904.67578125), (79.942329406738281, 41654.69921875), (86.097190856933594, 11398918.0), (87.055923461914062, 239949.234375), (87.100425720214844, 1199288.125), (97.065574645996094, 476262.65625), (99.055290222167969, 70023.8203125), (111.67814636230469, 45096.4453125), (114.09141540527344, 49336.16796875), (115.07579040527344, 862449.1875), (116.03461456298828, 55005.2109375), (127.12333679199219, 4123348.0), (128.12709045410156, 593590.5), (132.10223388671875, 1206544.0), (155.11871337890625, 374439.96875), (156.10246276855469, 414255.59375), (157.06106567382812, 90091.5234375), (173.12882995605469, 10532111.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WTDGMHYYGNJEKQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.48915187276E-4,"WTDGMHYYGNJEKQ-UHFFFAOYSA-N",137074,"CHEBI:10302","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10302",null,"C9H13NO",{"$nulls":3},"InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3","WTDGMHYYGNJEKQ-UHFFFAOYSA-N",null,"C11776","http://www.genome.jp/dbget-bin/www_bget?C11776",{"$nulls":3},151.099714036,"Gepefrine","InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3","WTDGMHYYGNJEKQ-UHFFFAOYSA-N","InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3","WTDGMHYYGNJEKQ-UHFFFAOYSA-N",0,1,0,102551,"http://pubchem.ncbi.nlm.nih.gov/compound/102551","chebi","Gepefrine///3-(2-Aminopropyl)phenol///alpha-Mmtyr///alpha-Methyl-m-tyramine///1075-61-2///m-(2-Aminopropyl)phenol///Phenol, m-(2-aminopropyl)-///Phenol,3-(2-aminopropyl)-///CHEBI:10302///EINECS 214-056-0///BRN 2082934///3-[(2S)-2-aminopropyl]phenol///AC1Q2BAS///AC1L2T1L///SCHEMBL265538///CHEMBL2105064///CTK4A5501///1936AJ///AKOS000163202///AKOS022488526///MCULE-3490753056///NE59481///OR040375///OR199341///SC-60630///LS-103948///EN300-53183///C11776///3-13-00-01706 (Beilstein Handbook Reference)",null,137074,"CHEBI:10302","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:10302",null,"C9H13NO",{"$nulls":3},"InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3","WTDGMHYYGNJEKQ-UHFFFAOYSA-N",null,"C11776","http://www.genome.jp/dbget-bin/www_bget?C11776",{"$nulls":3},151.099714036,"Gepefrine","InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3","WTDGMHYYGNJEKQ-UHFFFAOYSA-N","InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3","WTDGMHYYGNJEKQ-UHFFFAOYSA-N",0,1,0,102551,"http://pubchem.ncbi.nlm.nih.gov/compound/102551","chebi","Gepefrine///3-(2-Aminopropyl)phenol///alpha-Mmtyr///alpha-Methyl-m-tyramine///1075-61-2///m-(2-Aminopropyl)phenol///Phenol, m-(2-aminopropyl)-///Phenol,3-(2-aminopropyl)-///CHEBI:10302///EINECS 214-056-0///BRN 2082934///3-[(2S)-2-aminopropyl]phenol///AC1Q2BAS///AC1L2T1L///SCHEMBL265538///CHEMBL2105064///CTK4A5501///1936AJ///AKOS000163202///AKOS022488526///MCULE-3490753056///NE59481///OR040375///OR199341///SC-60630///LS-103948///EN300-53183///C11776///3-13-00-01706 (Beilstein Handbook Reference)",null,209,"AN2","WaterND",-104193687.75,29642048.074,-3.51506371928,0.0125937513099,"174.1318@2.25",0.0637317655864,2.25]
[174,3.0022323,8081291.5,23.33,"('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')","[(59.061363220214844, 104605.34375), (60.045303344726562, 27563.666015625), (61.812171936035156, 12203.3857421875), (69.07080078125, 149573.515625), (70.074119567871094, 6019.19970703125), (70.48480224609375, 5589.791015625), (72.045211791992188, 12766.982421875), (73.065628051757812, 22078.4140625), (86.097213745117188, 3104385.5), (87.056076049804688, 154391.875), (87.100456237792969, 149527.53125), (88.040145874023438, 27983.400390625), (97.065132141113281, 9646.013671875), (115.05061340332031, 25438.099609375), (115.07577514648438, 22919.546875), (116.03486633300781, 23934.94921875), (118.06556701660156, 159835.984375), (122.01998138427734, 9825.7548828125), (127.12339019775391, 157873.765625), (128.04959106445312, 7487.99609375), (128.10737609863281, 1071303.375), (128.12681579589844, 54899.8984375), (129.05758666992188, 5300.53955078125), (129.06626892089844, 40688.9453125), (129.11048889160156, 41560.10546875), (130.06500244140625, 6338.013671875), (130.45915222167969, 6030.9462890625), (130.966552734375, 6916.86376953125), (132.04476928710938, 9796.41796875), (132.10227966308594, 499794.90625), (133.10511779785156, 13710.3046875), (140.03483581542969, 23766.09765625), (146.06034851074219, 302426.125), (146.35472106933594, 5152.35595703125), (147.06379699707031, 28008.4921875), (148.97752380371094, 22969.189453125), (150.01457214355469, 23795.1484375), (155.11827087402344, 10165.13671875), (156.10221862792969, 27793.677734375), (157.06153869628906, 34285.30859375), (159.06857299804688, 7153.79736328125), (159.22529602050781, 5879.00048828125), (173.12889099121094, 343675.625), (174.0556640625, 57162.6015625), (174.09001159667969, 68773.046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KCHNPFJMSOGXIT-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00270173066921,"KCHNPFJMSOGXIT-UHFFFAOYSA-N",59954,"CHEBI:74911","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74911","A valine derivative with one of the amine hydrogens replaced by an acetyl group and the carboxylic acid hydrogen replaced by a methyl group.","C8H15NO3",{"$nulls":3},"InChI=1S/C8H15NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5,7H,1-4H3,(H,9,10)","KCHNPFJMSOGXIT-UHFFFAOYSA-N",{"$nulls":6},173.10519334,"methyl N-acetylvalinate","InChI=1S/C8H15NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5,7H,1-4H3,(H,9,10)","KCHNPFJMSOGXIT-UHFFFAOYSA-N","InChI=1S/C8H15NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5,7H,1-4H3,(H,9,10)","KCHNPFJMSOGXIT-UHFFFAOYSA-N",0,1,0,301593,"http://pubchem.ncbi.nlm.nih.gov/compound/301593","chebi","methyl N-acetylvalinate///methyl 2-acetamido-3-methylbutanoate///N-Acetyl-DL-valine methyl ester///52152-47-3///Methyl 2-(acetylamino)-3-methylbutanoate///AC1L6YRO///DL-Valine, methyl ester///N-acetylvaline methyl ester///AC1Q41TP///SCHEMBL5814134///CHEBI:74911///KCHNPFJMSOGXIT-UHFFFAOYSA-N///DL-Valine, N-acetyl-, methyl ester///NSC179492///SBB072717///AKOS008902974///MCULE-2098636411///NSC-179492///AK211657///AM002705///ST013918///FT-0693596///Methyl 2-(acetylamino)-3-methylbutanoate #///R1988///ST45029019///2-Acetylamino-3-methylbutanoic acid methyl ester",null,59954,"CHEBI:74911","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74911","A valine derivative with one of the amine hydrogens replaced by an acetyl group and the carboxylic acid hydrogen replaced by a methyl group.","C8H15NO3",{"$nulls":3},"InChI=1S/C8H15NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5,7H,1-4H3,(H,9,10)","KCHNPFJMSOGXIT-UHFFFAOYSA-N",{"$nulls":6},173.10519334,"methyl N-acetylvalinate","InChI=1S/C8H15NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5,7H,1-4H3,(H,9,10)","KCHNPFJMSOGXIT-UHFFFAOYSA-N","InChI=1S/C8H15NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5,7H,1-4H3,(H,9,10)","KCHNPFJMSOGXIT-UHFFFAOYSA-N",0,1,0,301593,"http://pubchem.ncbi.nlm.nih.gov/compound/301593","chebi","methyl N-acetylvalinate///methyl 2-acetamido-3-methylbutanoate///N-Acetyl-DL-valine methyl ester///52152-47-3///Methyl 2-(acetylamino)-3-methylbutanoate///AC1L6YRO///DL-Valine, methyl ester///N-acetylvaline methyl ester///AC1Q41TP///SCHEMBL5814134///CHEBI:74911///KCHNPFJMSOGXIT-UHFFFAOYSA-N///DL-Valine, N-acetyl-, methyl ester///NSC179492///SBB072717///AKOS008902974///MCULE-2098636411///NSC-179492///AK211657///AM002705///ST013918///FT-0693596///Methyl 2-(acetylamino)-3-methylbutanoate #///R1988///ST45029019///2-Acetylamino-3-methylbutanoic acid methyl ester",null,8819,"AN2","WaterND",-623559.293967,216685.898578,-2.87771053889,0.0281418401285,"174.0872@6.03",0.107408265588,6.03]
[174,2.1663341,74744600,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.935745239257812, 214977.703125), (59.0614013671875, 2834741.5), (60.911659240722656, 268118.0625), (65.444358825683594, 269411.4375), (69.067276000976562, 414699.625), (69.070785522460938, 5398640.0), (70.073921203613281, 359547.375), (73.065483093261719, 1393521.25), (86.09716796875, 44631908.0), (87.094436645507812, 594742.4375), (87.100456237792969, 8786405.0), (87.960853576660156, 288454.9375), (92.570549011230469, 296350.90625), (97.065284729003906, 1413369.75), (115.07598114013672, 3442089.0), (116.07904052734375, 479528.59375), (127.12331390380859, 16487471.0), (127.13266754150391, 626039.5625), (128.12704467773438, 5002558.0), (132.10235595703125, 4159497.5), (133.10588073730469, 509873.96875), (155.11759948730469, 1195689.875), (156.10211181640625, 1474374.625), (156.12199401855469, 293475.125), (173.12881469726562, 35421316.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NSDYIDKTTPXCRH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0217766316064,"NSDYIDKTTPXCRH-UHFFFAOYSA-N",83360,"CHEBI:74123","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74123","A member of the class of guanidines that consists of hexanoic acid substituted by a guanidino group at position 6.","C7H15N3O2",{"$nulls":3},"InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)","NSDYIDKTTPXCRH-UHFFFAOYSA-N",{"$nulls":5},"CPD-6943",173.11642672,"6-Guanidinohexanoic acid","InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)","NSDYIDKTTPXCRH-UHFFFAOYSA-N","InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)","NSDYIDKTTPXCRH-UHFFFAOYSA-N",0,1,0,81176,"http://pubchem.ncbi.nlm.nih.gov/compound/81176","chebi///metacyc","6-Guanidinohexanoic acid///6-Guanidinocaproic acid///6659-35-4///6-carbamimidamidohexanoic acid///Epsilon-guanidinocaproic acid///6-(diaminomethylideneamino)hexanoic acid///epsilon-Guanidinocaproate///ACMC-20alyt///6-guanidino-hexanoic acid///AC1L30RX///AC1Q5W3H///55572_ALDRICH///SCHEMBL1360401///55572_FLUKA///CHEBI:74123///CTK2H9837///CTK8C5806///NSDYIDKTTPXCRH-UHFFFAOYSA-N///ZINC1727046///EINECS 229-696-6///AR-1H1152///TRA0084897///LP003381///6-[(diaminomethylidene)amino]hexanoic acid///Hexanoic acid,6-[(aminoiminomethyl)amino]-///KB-199451///TC-168140///W-104744///GHS",null,83360,"CHEBI:74123","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74123","A member of the class of guanidines that consists of hexanoic acid substituted by a guanidino group at position 6.","C7H15N3O2",{"$nulls":3},"InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)","NSDYIDKTTPXCRH-UHFFFAOYSA-N",{"$nulls":5},"CPD-6943",173.11642672,"6-Guanidinohexanoic acid","InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)","NSDYIDKTTPXCRH-UHFFFAOYSA-N","InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)","NSDYIDKTTPXCRH-UHFFFAOYSA-N",0,1,0,81176,"http://pubchem.ncbi.nlm.nih.gov/compound/81176","chebi///metacyc","6-Guanidinohexanoic acid///6-Guanidinocaproic acid///6659-35-4///6-carbamimidamidohexanoic acid///Epsilon-guanidinocaproic acid///6-(diaminomethylideneamino)hexanoic acid///epsilon-Guanidinocaproate///ACMC-20alyt///6-guanidino-hexanoic acid///AC1L30RX///AC1Q5W3H///55572_ALDRICH///SCHEMBL1360401///55572_FLUKA///CHEBI:74123///CTK2H9837///CTK8C5806///NSDYIDKTTPXCRH-UHFFFAOYSA-N///ZINC1727046///EINECS 229-696-6///AR-1H1152///TRA0084897///LP003381///6-[(diaminomethylidene)amino]hexanoic acid///Hexanoic acid,6-[(aminoiminomethyl)amino]-///KB-199451///TC-168140///W-104744///GHS",null,1705,"AN2","WaterND",-4153039.208,1293887.39588,-3.20973774166,0.0183730988612,"174.1269@2.21",0.0812322965954,2.21]
[174,2.2162445,36253976,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061237335205078, 778252.4375), (60.283454895019531, 107487.328125), (69.070816040039062, 2952307.75), (70.074050903320312, 233913.71875), (71.061225891113281, 220540.9375), (73.065498352050781, 280827.5), (79.856803894042969, 132909.625), (86.0972900390625, 26046608.0), (87.095062255859375, 245057.390625), (87.100486755371094, 3851071.5), (87.323356628417969, 128438.7734375), (93.059104919433594, 152937.921875), (97.065475463867188, 1056618.125), (101.61412048339844, 127934.5625), (115.07593536376953, 1651359.625), (116.07896423339844, 170430.796875), (127.12348175048828, 10300367.0), (128.12689208984375, 2505980.5), (132.10243225097656, 2468759.5), (133.10592651367188, 554240.375), (155.11805725097656, 944717.0625), (156.10231018066406, 870840.125), (156.12126159667969, 147243.046875), (157.10516357421875, 190590.421875), (173.12901306152344, 20815818.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QNLZIZAQLLYXTC-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0124117904337,"QNLZIZAQLLYXTC-UHFFFAOYSA-N",101478,"CHEBI:34052","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34052","A dimethylnaphthalene carrying methyl groups at positions 1 and 2.","C12H12",{"$nulls":3},"InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3","QNLZIZAQLLYXTC-UHFFFAOYSA-N",null,"C14329","http://www.genome.jp/dbget-bin/www_bget?C14329",{"$nulls":3},156.093900384,"1,2-DIMETHYLNAPHTHALENE","InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3","QNLZIZAQLLYXTC-UHFFFAOYSA-N","InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3","QNLZIZAQLLYXTC-UHFFFAOYSA-N",0,1,0,11317,"http://pubchem.ncbi.nlm.nih.gov/compound/11317","chebi","1,2-DIMETHYLNAPHTHALENE///573-98-8///DIMETHYLNAPHTHALENE///Naphthalene, dimethyl-///Naphthalene, 1,2-dimethyl-///1,2-Dimethyl-naphthalene///1,2-DMN///CHEMBL382541///CHEBI:34052///QNLZIZAQLLYXTC-UHFFFAOYSA-N///EINECS 249-241-5///DSSTox_CID_5130///DSSTox_RID_77675///DSSTox_GSID_25130///CAS-28804-88-8///ACMC-1AQBE///Naphthalene,2-dimethyl-///1,2-Dimethyl naphthalene///AC1L1X3J///Naphthalene,1,2-dimethyl-///Ambap573-98-8///BIDD:ER0550///UNII-23T7O135BD///360740_ALDRICH///36943_RIEDEL///36943_FLUKA///40778_FLUKA///CTK1A4873///23T7O135BD///NSC59832///ZINC1689808///EINECS 209-364-7///Tox21_202167///Tox21_303140///5964AF///ANW-32710///BDBM50159280///MFCD00004035///NSC 59832///NSC-59832///AKOS015842353///LS-1135///MCULE-2540610452///VZ20460///NCGC00091381-01///NCGC00257181-01///NCGC00259716-01///AK386050///CJ-28035///KB-10148",null,101478,"CHEBI:34052","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34052","A dimethylnaphthalene carrying methyl groups at positions 1 and 2.","C12H12",{"$nulls":3},"InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3","QNLZIZAQLLYXTC-UHFFFAOYSA-N",null,"C14329","http://www.genome.jp/dbget-bin/www_bget?C14329",{"$nulls":3},156.093900384,"1,2-DIMETHYLNAPHTHALENE","InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3","QNLZIZAQLLYXTC-UHFFFAOYSA-N","InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3","QNLZIZAQLLYXTC-UHFFFAOYSA-N",0,1,0,11317,"http://pubchem.ncbi.nlm.nih.gov/compound/11317","chebi","1,2-DIMETHYLNAPHTHALENE///573-98-8///DIMETHYLNAPHTHALENE///Naphthalene, dimethyl-///Naphthalene, 1,2-dimethyl-///1,2-Dimethyl-naphthalene///1,2-DMN///CHEMBL382541///CHEBI:34052///QNLZIZAQLLYXTC-UHFFFAOYSA-N///EINECS 249-241-5///DSSTox_CID_5130///DSSTox_RID_77675///DSSTox_GSID_25130///CAS-28804-88-8///ACMC-1AQBE///Naphthalene,2-dimethyl-///1,2-Dimethyl naphthalene///AC1L1X3J///Naphthalene,1,2-dimethyl-///Ambap573-98-8///BIDD:ER0550///UNII-23T7O135BD///360740_ALDRICH///36943_RIEDEL///36943_FLUKA///40778_FLUKA///CTK1A4873///23T7O135BD///NSC59832///ZINC1689808///EINECS 209-364-7///Tox21_202167///Tox21_303140///5964AF///ANW-32710///BDBM50159280///MFCD00004035///NSC 59832///NSC-59832///AKOS015842353///LS-1135///MCULE-2540610452///VZ20460///NCGC00091381-01///NCGC00257181-01///NCGC00259716-01///AK386050///CJ-28035///KB-10148",null,1705,"AN2","WaterND",-4153039.208,1293887.39588,-3.20973774166,0.0183730988612,"174.1269@2.21",0.0812322965954,2.21]
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0.00054857990946]",0.0204213257506,"WWSYXEZEXMQWHT-WNWIJWBNSA-N",138060,"CHEBI:48209","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48209","An aflatoxin having a hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11.","C17H14O6",{"$nulls":3},"InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1","WWSYXEZEXMQWHT-WNWIJWBNSA-N",null,"C16753","http://www.genome.jp/dbget-bin/www_bget?C16753",null,null,"CPD-10177",314.079038168,"7220-81-7","InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3","WWSYXEZEXMQWHT-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1","WWSYXEZEXMQWHT-WNWIJWBNSA-N",0,1,0,2724360,"http://pubchem.ncbi.nlm.nih.gov/compound/2724360","chebi///metacyc","7220-81-7///AFB2///ST50405316///(6aR,9aS)-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione///2,3,6aalpha,8,9,9aalpha-hexahydro-4-methoxycyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione///2,3,6aalpha,8,9,9aalpha-hexahydro-4-methoxycyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione///CCRIS 13///HSDB 3454///EINECS 230-618-8///BRN 1355115///2,3,6aalpha,8,9,9aalpha-Hexahydro-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione///AC1MC4RN///UNII-7SKR7S646P///46324U_SUPELCO///A9887_SIGMA///34034_RIEDEL///7SKR7S646P///SCHEMBL14424508///34034_FLUKA///CHEBI:48209///ZINC402720///2,3,6aalpha,8,9,9aalpha-Hexahydro-4-methoxycyclopenta(c)furo(2',3':4,5)furo(2,3-h)chromene-1,11-dione///Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6a-alpha,8,9,9a-alpha-hexahydro-4-methoxy-///Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6aalpha,8,9,9aalpha-hexahydro-4-methoxy-///ZINC00402720///4,5]furo[2,3-h][1]benzopyran-1,11-dione///C16753///5-19-10-00552 (Beilstein Handbook Reference)///(6aR-cis)-2,3,6a,8,9,9a-hexahydro-4-methoxycyclopenta[c]furo[3',2'///(6aR-cis)-2,3,6a,8,9,9a-hexahydro-4-methoxycyclopenta[c]furo[3',2';4,5]furo[2,3-h][1]benzopyran-1,11-dione///(9aS,6aR)-4-methoxy-2,3,6a,9a-tetrahydro-8H,9H-cyclopenta[1,2-c]oxolano[3',2'- 5,4]furano[2,3-h]chromene-1,11-dione///Cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione,2,3,6a,8,9,9a-hexahydro-4-methoxy-, (6aR,9aS)-",null,138060,"CHEBI:48209","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48209","An aflatoxin having a hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11.","C17H14O6",{"$nulls":3},"InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1","WWSYXEZEXMQWHT-WNWIJWBNSA-N",null,"C16753","http://www.genome.jp/dbget-bin/www_bget?C16753",null,null,"CPD-10177",314.079038168,"7220-81-7","InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3","WWSYXEZEXMQWHT-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1","WWSYXEZEXMQWHT-WNWIJWBNSA-N",0,1,0,2724360,"http://pubchem.ncbi.nlm.nih.gov/compound/2724360","chebi///metacyc","7220-81-7///AFB2///ST50405316///(6aR,9aS)-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione///2,3,6aalpha,8,9,9aalpha-hexahydro-4-methoxycyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione///2,3,6aalpha,8,9,9aalpha-hexahydro-4-methoxycyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione///CCRIS 13///HSDB 3454///EINECS 230-618-8///BRN 1355115///2,3,6aalpha,8,9,9aalpha-Hexahydro-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione///AC1MC4RN///UNII-7SKR7S646P///46324U_SUPELCO///A9887_SIGMA///34034_RIEDEL///7SKR7S646P///SCHEMBL14424508///34034_FLUKA///CHEBI:48209///ZINC402720///2,3,6aalpha,8,9,9aalpha-Hexahydro-4-methoxycyclopenta(c)furo(2',3':4,5)furo(2,3-h)chromene-1,11-dione///Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6a-alpha,8,9,9a-alpha-hexahydro-4-methoxy-///Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6aalpha,8,9,9aalpha-hexahydro-4-methoxy-///ZINC00402720///4,5]furo[2,3-h][1]benzopyran-1,11-dione///C16753///5-19-10-00552 (Beilstein Handbook Reference)///(6aR-cis)-2,3,6a,8,9,9a-hexahydro-4-methoxycyclopenta[c]furo[3',2'///(6aR-cis)-2,3,6a,8,9,9a-hexahydro-4-methoxycyclopenta[c]furo[3',2';4,5]furo[2,3-h][1]benzopyran-1,11-dione///(9aS,6aR)-4-methoxy-2,3,6a,9a-tetrahydro-8H,9H-cyclopenta[1,2-c]oxolano[3',2'- 5,4]furano[2,3-h]chromene-1,11-dione///Cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione,2,3,6a,8,9,9a-hexahydro-4-methoxy-, (6aR,9aS)-",null,6604,"AN2","WaterND",-1645920.8406,467622.064848,-3.51976727431,0.0125220846812,"315.1009@2.80",0.063506999219,2.8]
[315,3.8310991,78171472,43.33,"('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')","[(53.039531707763672, 310361.71875), (55.018760681152344, 39505.83984375), (63.023761749267578, 34857.9921875), (65.039413452148438, 60875.83203125), (79.055068969726562, 46749.7265625), (81.033958435058594, 58435.27734375), (85.006973266601562, 34895.328125), (87.236640930175781, 33550.36328125), (89.039230346679688, 686303.5), (90.042343139648438, 143491.703125), (91.054878234863281, 1004562.0625), (92.058151245117188, 47178.0703125), (93.070526123046875, 1125028.0), (94.073867797851562, 183046.96875), (95.049644470214844, 232422.546875), (103.05478668212891, 1011807.5), (104.0582275390625, 154522.421875), (106.04177856445312, 36930.6171875), (107.049560546875, 210178.515625), (108.02067565917969, 54130.9921875), (117.03385925292969, 2459253.0), (118.03700256347656, 380341.375), (119.04987335205078, 84313.46875), (119.58497619628906, 40478.5078125), (121.02877807617188, 904380.875), (121.06509399414062, 4388036.0), (122.06851196289062, 756566.4375), (134.03598022460938, 126969.9765625), (135.04391479492188, 75411.3046875), (141.31398010253906, 36551.7421875), (144.08094787597656, 64749.24609375), (145.02851867675781, 4646023.5), (146.03207397460938, 966571.125), (146.97470092773438, 33462.890625), (147.04396057128906, 47464.375), (149.059814453125, 687462.0), (150.06332397460938, 85648.0703125), (153.05487060546875, 140117.171875), (154.02587890625, 43820.99609375), (162.03094482421875, 63167.55078125), (167.40266418457031, 34245.62890625), (177.05479431152344, 5078376.5), (178.05810546875, 1105040.5), (184.03773498535156, 44424.1640625), (185.12055969238281, 37126.71875), (193.09394836425781, 36424.8359375), (212.04769897460938, 46607.00390625), (226.0638427734375, 53489.65234375), (227.07020568847656, 50052.1640625), (254.05715942382812, 533947.9375), (256.07208251953125, 73767.71875), (282.05191040039062, 225410.421875), (283.0574951171875, 49116.54296875), (300.06301879882812, 40075.4921875), (304.0048828125, 33985.84375), (314.13888549804688, 1755848.625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JDKYUORVNMYEIK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0104122947502,"JDKYUORVNMYEIK-UHFFFAOYSA-N",53694,"CHEBI:70033","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70033","A  methoxyisoflavone that is tectorigenin in which the hydroxy group at position 7 has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora.","C17H14O6",{"$nulls":3},"InChI=1S/C17H14O6/c1-21-13-7-12-14(16(20)17(13)22-2)15(19)11(8-23-12)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3","JDKYUORVNMYEIK-UHFFFAOYSA-N",{"$nulls":3},"LMPK12050388","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050388",null,314.079038168,"7-O-Methyltectorigenin","InChI=1S/C17H14O6/c1-21-13-7-12-14(16(20)17(13)22-2)15(19)11(8-23-12)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3","JDKYUORVNMYEIK-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-13-7-12-14(16(20)17(13)22-2)15(19)11(8-23-12)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3","JDKYUORVNMYEIK-UHFFFAOYSA-N",0,1,0,5487785,"http://pubchem.ncbi.nlm.nih.gov/compound/5487785","chebi///lipidmaps","7-O-Methyltectorigenin///4',5-Dihydroxy-6,7-dimethoxyisoflavone///CHEBI:70033///5,4'-Dihydroxy-6,7-dimethoxyisoflavone///5-hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one///1096-58-8///AC1NUPUU///CHEMBL1689286///LMPK12050388///HE226354///Isoflavone, 4',5-dihydroxy-6,7-dimethoxy-///5-hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one///4H-1-BENZOPYRAN-4-ONE,5-HYDROXY-3-(4-HYDROXYPHENYL)-6,7-DIMETHOXY-",null,53694,"CHEBI:70033","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70033","A  methoxyisoflavone that is tectorigenin in which the hydroxy group at position 7 has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora.","C17H14O6",{"$nulls":3},"InChI=1S/C17H14O6/c1-21-13-7-12-14(16(20)17(13)22-2)15(19)11(8-23-12)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3","JDKYUORVNMYEIK-UHFFFAOYSA-N",{"$nulls":3},"LMPK12050388","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050388",null,314.079038168,"7-O-Methyltectorigenin","InChI=1S/C17H14O6/c1-21-13-7-12-14(16(20)17(13)22-2)15(19)11(8-23-12)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3","JDKYUORVNMYEIK-UHFFFAOYSA-N","InChI=1S/C17H14O6/c1-21-13-7-12-14(16(20)17(13)22-2)15(19)11(8-23-12)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3","JDKYUORVNMYEIK-UHFFFAOYSA-N",0,1,0,5487785,"http://pubchem.ncbi.nlm.nih.gov/compound/5487785","chebi///lipidmaps","7-O-Methyltectorigenin///4',5-Dihydroxy-6,7-dimethoxyisoflavone///CHEBI:70033///5,4'-Dihydroxy-6,7-dimethoxyisoflavone///5-hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one///1096-58-8///AC1NUPUU///CHEMBL1689286///LMPK12050388///HE226354///Isoflavone, 4',5-dihydroxy-6,7-dimethoxy-///5-hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one///4H-1-BENZOPYRAN-4-ONE,5-HYDROXY-3-(4-HYDROXYPHENYL)-6,7-DIMETHOXY-",null,6604,"AN2","WaterND",-1645920.8406,467622.064848,-3.51976727431,0.0125220846812,"315.1009@2.80",0.063506999219,2.8]
[315,3.8310991,78171472,43.33,"('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')","[(53.039531707763672, 310361.71875), (55.018760681152344, 39505.83984375), (63.023761749267578, 34857.9921875), (65.039413452148438, 60875.83203125), (79.055068969726562, 46749.7265625), (81.033958435058594, 58435.27734375), (85.006973266601562, 34895.328125), (87.236640930175781, 33550.36328125), (89.039230346679688, 686303.5), (90.042343139648438, 143491.703125), (91.054878234863281, 1004562.0625), (92.058151245117188, 47178.0703125), (93.070526123046875, 1125028.0), (94.073867797851562, 183046.96875), (95.049644470214844, 232422.546875), (103.05478668212891, 1011807.5), (104.0582275390625, 154522.421875), (106.04177856445312, 36930.6171875), (107.049560546875, 210178.515625), (108.02067565917969, 54130.9921875), (117.03385925292969, 2459253.0), (118.03700256347656, 380341.375), (119.04987335205078, 84313.46875), (119.58497619628906, 40478.5078125), (121.02877807617188, 904380.875), (121.06509399414062, 4388036.0), (122.06851196289062, 756566.4375), (134.03598022460938, 126969.9765625), (135.04391479492188, 75411.3046875), (141.31398010253906, 36551.7421875), (144.08094787597656, 64749.24609375), (145.02851867675781, 4646023.5), (146.03207397460938, 966571.125), (146.97470092773438, 33462.890625), (147.04396057128906, 47464.375), (149.059814453125, 687462.0), (150.06332397460938, 85648.0703125), (153.05487060546875, 140117.171875), (154.02587890625, 43820.99609375), (162.03094482421875, 63167.55078125), (167.40266418457031, 34245.62890625), (177.05479431152344, 5078376.5), (178.05810546875, 1105040.5), (184.03773498535156, 44424.1640625), (185.12055969238281, 37126.71875), (193.09394836425781, 36424.8359375), (212.04769897460938, 46607.00390625), (226.0638427734375, 53489.65234375), (227.07020568847656, 50052.1640625), (254.05715942382812, 533947.9375), (256.07208251953125, 73767.71875), (282.05191040039062, 225410.421875), (283.0574951171875, 49116.54296875), (300.06301879882812, 40075.4921875), (304.0048828125, 33985.84375), (314.13888549804688, 1755848.625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WLMYUNFAKDPFPM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00240930855953,"WLMYUNFAKDPFPM-UHFFFAOYSA-N",134966,"CHEBI:59147","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59147","A butan-4-olide having a (4-methoxybenzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position.","C14H18O6S",{"$nulls":3},"InChI=1S/C14H18O6S/c1-14(2)8-10(13(15)20-14)9-19-21(16,17)12-6-4-11(18-3)5-7-12/h4-7,10H,8-9H2,1-3H3","WLMYUNFAKDPFPM-UHFFFAOYSA-N",{"$nulls":6},314.082409296,"CHEBI:59147","InChI=1S/C14H18O6S/c1-14(2)8-10(13(15)20-14)9-19-21(16,17)12-6-4-11(18-3)5-7-12/h4-7,10H,8-9H2,1-3H3","WLMYUNFAKDPFPM-UHFFFAOYSA-N","InChI=1S/C14H18O6S/c1-14(2)8-10(13(15)20-14)9-19-21(16,17)12-6-4-11(18-3)5-7-12/h4-7,10H,8-9H2,1-3H3","WLMYUNFAKDPFPM-UHFFFAOYSA-N",0,1,0,45266878,"http://pubchem.ncbi.nlm.nih.gov/compound/45266878","chebi","CHEBI:59147///(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl 4-methoxybenzenesulfonate///3-[[[(4-methoxyphenyl)sulfonyl]oxy]methyl]-5,5-dimethyldihydro-2(3H)-furanone///3-(4-methoxybenzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone///(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-methoxybenzenesulfonate///Epitope ID:143614///(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzene-1-sulfonate///3-[[[(4-Methoxyphenyl)sulfonyl]oxy]methyl]-5,5-dimethyldihydrofuran-2(3H)-one",null,134966,"CHEBI:59147","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59147","A butan-4-olide having a (4-methoxybenzenesulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position.","C14H18O6S",{"$nulls":3},"InChI=1S/C14H18O6S/c1-14(2)8-10(13(15)20-14)9-19-21(16,17)12-6-4-11(18-3)5-7-12/h4-7,10H,8-9H2,1-3H3","WLMYUNFAKDPFPM-UHFFFAOYSA-N",{"$nulls":6},314.082409296,"CHEBI:59147","InChI=1S/C14H18O6S/c1-14(2)8-10(13(15)20-14)9-19-21(16,17)12-6-4-11(18-3)5-7-12/h4-7,10H,8-9H2,1-3H3","WLMYUNFAKDPFPM-UHFFFAOYSA-N","InChI=1S/C14H18O6S/c1-14(2)8-10(13(15)20-14)9-19-21(16,17)12-6-4-11(18-3)5-7-12/h4-7,10H,8-9H2,1-3H3","WLMYUNFAKDPFPM-UHFFFAOYSA-N",0,1,0,45266878,"http://pubchem.ncbi.nlm.nih.gov/compound/45266878","chebi","CHEBI:59147///(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl 4-methoxybenzenesulfonate///3-[[[(4-methoxyphenyl)sulfonyl]oxy]methyl]-5,5-dimethyldihydro-2(3H)-furanone///3-(4-methoxybenzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone///(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-methoxybenzenesulfonate///Epitope ID:143614///(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzene-1-sulfonate///3-[[[(4-Methoxyphenyl)sulfonyl]oxy]methyl]-5,5-dimethyldihydrofuran-2(3H)-one",null,8392,"AN2","WaterND",-718622.49513,215297.678589,-3.33780884141,0.0156542138862,"315.1011@2.66",0.0732247692501,2.66]
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[315,3.6768305,7121610.5,23.33,"('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')","[(76.857086181640625, 19814.216796875), (78.895217895507812, 5871.85107421875), (79.295051574707031, 4395.31591796875), (81.592758178710938, 4245.80224609375), (88.35882568359375, 4076.852294921875), (91.055000305175781, 7949.537109375), (92.058341979980469, 7210.51171875), (99.929580688476562, 5464.21240234375), (140.78294372558594, 4401.46630859375), (144.081298828125, 76674.375), (149.02487182617188, 4655.87890625), (151.0396728515625, 5740.83056640625), (152.04330444335938, 8120.9990234375), (173.12896728515625, 28820.021484375), (217.06097412109375, 7865.359375), (224.6746826171875, 5626.685546875), (229.04977416992188, 6945.7421875), (257.04489135742188, 8952.3759765625), (266.59759521484375, 4828.87744140625), (272.06784057617188, 66500.7421875), (285.040283203125, 9511.7255859375), (298.18185424804688, 28156.0078125), (299.0537109375, 4864.97509765625), (300.06350708007812, 895664.0), (301.06686401367188, 77374.171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RLCBOPJHZRVMGC-MYZSUADSSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0279525972827,"RLCBOPJHZRVMGC-MYZSUADSSA-N",186535,null,null,"No description","C15H23BrO2",{"$nulls":3},"InChI=1S/C15H23BrO2/c1-10-9-11(17)12(16)13(2,3)15(10)7-5-14(4,18)6-8-15/h5,7,11-12,17-18H,1,6,8-9H2,2-4H3/t11-,12+,14-,15+/m0/s1","RLCBOPJHZRVMGC-MYZSUADSSA-N",{"$nulls":6},314.088142076,"Untitled","InChI=1S/C15H23BrO2/c1-10-9-11(17)12(16)13(2,3)15(10)7-5-14(4,18)6-8-15/h5,7,11-12,17-18H,1,6,8-9H2,2-4H3","RLCBOPJHZRVMGC-UHFFFAOYSA-N","InChI=1S/C15H23BrO2/c1-10-9-11(17)12(16)13(2,3)15(10)7-5-14(4,18)6-8-15/h5,7,11-12,17-18H,1,6,8-9H2,2-4H3/t11-,12+,14-,15+/m0/s1","RLCBOPJHZRVMGC-MYZSUADSSA-N",0,0,0,{"$nulls":5},186535,null,null,"No description","C15H23BrO2",{"$nulls":3},"InChI=1S/C15H23BrO2/c1-10-9-11(17)12(16)13(2,3)15(10)7-5-14(4,18)6-8-15/h5,7,11-12,17-18H,1,6,8-9H2,2-4H3/t11-,12+,14-,15+/m0/s1","RLCBOPJHZRVMGC-MYZSUADSSA-N",{"$nulls":6},314.088142076,"Untitled","InChI=1S/C15H23BrO2/c1-10-9-11(17)12(16)13(2,3)15(10)7-5-14(4,18)6-8-15/h5,7,11-12,17-18H,1,6,8-9H2,2-4H3","RLCBOPJHZRVMGC-UHFFFAOYSA-N","InChI=1S/C15H23BrO2/c1-10-9-11(17)12(16)13(2,3)15(10)7-5-14(4,18)6-8-15/h5,7,11-12,17-18H,1,6,8-9H2,2-4H3/t11-,12+,14-,15+/m0/s1","RLCBOPJHZRVMGC-MYZSUADSSA-N",0,0,0,{"$nulls":5},10892,"AN2","WaterND",-83062.212885,30607.1970896,-2.71381311533,0.034928637047,"315.0981@4.43",0.12336722609,4.43]
[315,3.6768305,7121610.5,23.33,"('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')","[(76.857086181640625, 19814.216796875), (78.895217895507812, 5871.85107421875), (79.295051574707031, 4395.31591796875), (81.592758178710938, 4245.80224609375), (88.35882568359375, 4076.852294921875), (91.055000305175781, 7949.537109375), (92.058341979980469, 7210.51171875), (99.929580688476562, 5464.21240234375), (140.78294372558594, 4401.46630859375), (144.081298828125, 76674.375), (149.02487182617188, 4655.87890625), (151.0396728515625, 5740.83056640625), (152.04330444335938, 8120.9990234375), (173.12896728515625, 28820.021484375), (217.06097412109375, 7865.359375), (224.6746826171875, 5626.685546875), (229.04977416992188, 6945.7421875), (257.04489135742188, 8952.3759765625), (266.59759521484375, 4828.87744140625), (272.06784057617188, 66500.7421875), (285.040283203125, 9511.7255859375), (298.18185424804688, 28156.0078125), (299.0537109375, 4864.97509765625), (300.06350708007812, 895664.0), (301.06686401367188, 77374.171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KCXVZYZYPLLWCC-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.02260454702e-05,"d":"8.02E-05"},"KCXVZYZYPLLWCC-UHFFFAOYSA-N",60109,"CHEBI:42191///CHEBI:64758///CHEBI:30729///CHEBI:30379///CHEBI:30730///CHEBI:64755///CHEBI:63131///CHEBI:63125///CHEBI:64734","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42191///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64758///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30729///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30379///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30730///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64755///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63131///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63125///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64734","The organic sodium salt of ethylenediaminetetraacetic acid (EDTA) in which three sodium cations are associated with one trianion of EDTA.///The tetracarboxylic acid anion formed by deprotonation of three of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA).///The tetracarboxylic acid anion formed by deprotonation of two of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA).///An organic sodium salt that is the anhydrous form of the disodium salt of ethylenediaminetetraacetic acid (EDTA).///A hydrate that is the dihydrate form of EDTA disodium salt.","C10H16N2O8","HMDB15109","http://www.hmdb.ca/metabolites/HMDB15109",null,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","KCXVZYZYPLLWCC-UHFFFAOYSA-N",null,"C00284","http://www.genome.jp/dbget-bin/www_bget?C00284",null,null,"EDTA",292.090665472,"EDTA","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","KCXVZYZYPLLWCC-UHFFFAOYSA-N","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","KCXVZYZYPLLWCC-UHFFFAOYSA-N",0,1,0,6049,"http://pubchem.ncbi.nlm.nih.gov/compound/6049","chebi///wikidata///metacyc///hmdb","EDTA///Ethylenediaminetetraacetic acid///Edetic acid///60-00-4///Edathamil///Havidote///Titriplex///Versene///EDTA acid///Sequestrol///Versenate///Cheelox///Gluma cleanser///Sequestrene aa///Sequestric acid///Warkeelate acid///Komplexon ii///Quastal Special///Tetrine acid///Versene acid///Trilon bw///Metaquest A///Complexon II///Hamp-ene acid///Titriplex II///Cheelox BF acid///Trilon BS///Celon A///Chelest 3A///Questex 4H///Celon ATH///(Ethylenedinitrilo)tetraacetic acid///Chemcolox 340///Ethylenedinitrilotetraacetic acid///Vinkeil 100///Universne acid///Perma kleer 50 acid///Dissolvine E///Nullapon B acid///Nullapon bf acid///Nervanaid B acid///EDTA (chelating agent)///Clewat TAA///Caswell No. 438///Chelaton 3///Edetate///ICRF 185///Acide edetique///Acido edetico///Acidum edeticum///Calcium disodium versenate///SEQ 100///YD 30///Ethylenebisiminodiacetic acid///Acide edetique [INN-French]///Acido edetico [INN-Spanish]///Acidum edeticum [INN-Latin]///CCRIS 946///Acetic acid, (ethylenedinitrilo)tetra-///HSDB 809///Acide ethylenediaminetetracetique///Diso-Tate///Disodium EDTA///Ethylenediamine-N,N,N',N'-tetraacetic acid///CHEMBL858///EPA Pesticide Chemical Code 039101///ETHYLENEDIAMINE TETRAACETIC ACID///UNII-9G34HU7RV0///3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-///Kyselina ethylendiamintetraoctova [Czech]///Acide ethylenediaminetetracetique [French]///Calcium disodium edetate///AI3-17181///Edetic acid disodium salt///Ethylenediaminetetraacetate///Kyselina ethylendiamintetraoctova///EDTA solution///CHEBI:42191///Acetic acid, 2,2',2'',2'''-(1,2-ethanediyldinitrilo)tetrakis-///KCXVZYZYPLLWCC-UHFFFAOYSA-N///2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid///C10H16N2O8///EINECS 200-449-4///N,N'-1,2-Ethanediylbis(N-(carboxymethyl)glycine)///Edetate calcium///Edta disodium///Glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl)-///Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-///N,N'-1,2-Ethane diylbis-(N-(carboxymethyl)glycine)///Disodium edetate///Disodium versene///Edetate disodium///Sodium versenate///Kiresuto B///Metaquest B///Sequestrene Na2///BRN 1716295///Chelaplex III///Complexon III///Titriplex III///Chelaton III///Trilon B///Versene NA///Disodium versenate///Edathamil disodium///Trilon BD///Triplex III///Selekton B2///Versene Na2///2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid///Disodium sequestrene///Disodium tetracemate///EDTA disodium salt///F 1 (complexon)///2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid///{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID///Sequestrene sodium 2///4-04-00-02449 (Beilstein Handbook Reference)///Disodium salt of EDTA///D'E.d.t.a. disodique///Perma Kleer Di Crystals///Ethylenediaminetetraacetic acid disodium salt///Calcium disodium versenate (TN)///EDTA, 500 mM Solution, pH 8.0, ULTROL&reg; Grade///EDTA, ion(4-)///Tetracemate///Edetates///Calcium Tetacine///Distannous EDTA///Potassium EDTA///Chromium EDTA///Stannous EDTA///Ethylenediaminetetraacetic acid solution///Gallium EDTA///Copper EDTA///Edetate calcium disodium (USP)///NSC2760///Disodium ethylenediaminetetraacetate///Perma kleer 50 crystals disodium salt///Disodium (ethylenedinitrilo)tetraacetate///Disodium ethylenediaminetetraacetic acid///SODIUM ETHYLENEDIAMINETETRAACETATE///Disodium Calcitetracemate///Magnesium Disodium EDTA///NCGC00159485-02///139-33-3///CBC 50152966///Disodium diacid ethylenediaminetetraacetate///DR-16133///Ethylenediaminetetraacetate, disodium salt///ETHYLENEDIAMINETETRAACETIC ACID, ACS///Disodium (ethylenedinitrilo)tetraacetic acid///Disodium dihydrogen ethylenediaminetetraacetate///Ethylenediaminetetraacetic acid, disodium salt///Ethylene Dinitrilotetraacetate///Disodium dihydrogen(ethylenedinitrilo)tetraacetate///(Ethylenedinitrilo)tetraacetic acid, disodium salt///([2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino)-acetic acid///{[2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetic acid///Techrun DO///Uni Wash///Zonon AO///EDTA, free acid///EDTA, free base///CaEDTA///Versene acid (TN)///Disodium Ethylene Dinitrilotetraacetate///Edetic Acid, Disodium, Magnesium Salt///EDS_SIAL///Acroma DH 700///ED_SIAL///Spectrum_001018///ACMC-209mhe///AC1L1LOX///Edetic acid (NF/INN)///62-33-9///Spectrum2_000003///Spectrum3_000412///Spectrum4_000531///Spectrum5_000955///Edetic acid [BAN:INN]///Edetic acid [INN:BAN]///DSSTox_CID_2977///DSSTox_RID_76814///DSSTox_GSID_22977///BSPBio_001964///Diaminoethane-tetraacetic acid///Diaminoethanetetra-acetic acid///KBioGR_001161///KBioSS_001498///KSC352S1H///MLS001249457///BIDD:ER0565///DivK1c_000777///E6758_SIGMA///E8008_SIGMA///SPBio_000005///Ethylenebis(iminodiacetic acid)///ethylenediamine-tetraacetic acid///431788_ALDRICH///9G34HU7RV0///E9884_SIAL///Glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl))-///Calcium Disodium Edetate (JAN)///ethylene diamine tetraacetic acid///ethylene-diamine tetraacetic acid///ethylenediamine tetra-acetic acid///03610_FLUKA///03620_FLUKA///03690_FLUKA///CTK2F2913///KBio1_000777///KBio2_001498///KBio2_004066///KBio2_006634///KBio3_001184///EBD3431///Ethylenedinitrilo-tetraacetic acid///(Ethylenedintrilo)tetraacetic acid///NINDS_000777///7379-27-3 (potassium salt)///24669-13-4 (chromium salt)///7379-28-4 (hydrochloride salt)///Tox21_202736///2001-94-7 (di-potassium salt)///ANW-33408///BDBM50330325///DNC000593///DNC000594///MFCD00003541///SBB008807///STK386291///ZINC19364242///139-33-3 (di-hydrochloride salt)///AKOS001574475///(ethane-1,2-diyldinitrilo)tetraacetate///DB00974///MCULE-1868494404///RL04264///ZC00001///53404-51-6 (mono-potassium salt)///CAS-60-00-4///IDI1_000777///NCGC00159485-03///NCGC00159485-04///NCGC00260284-01///10058-42-1 (iron(3+) salt)///17421-79-3 (mono-hydrochloride salt)///AC-10615///AJ-72922///AK109916///AM011034///AN-19025///AN-23308///AN-41801///LS-12098///OR034540///OR184038///OR192716///OR192717///SC-18421///SMR000058776///ST072179///KB-296903///TR-020771///76353-66-7 (calcium,hydrochloride salt)///E0084///Ethylenediaminetetraacetic acid, 2Na (EDTA)///FT-0083197///FT-0626319///ST24030413///(ethylenedinitrilo)tetraacetic acid, ion(4-)///C00284///D00052///A832566///N,N'-1,2-Ethanediylbis[N-(carboxymethyl)]glycine///3B4-2695///I04-0860///J-610078///37C3C5E7-D921-445F-82D6-FEBF1AE5AEF5///I14-19418///2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate///[{2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino]acetic acid///Edetic acid; EDTA; (Ethylenedinitrilo)tetraacetic acid; Edathamil///2,2'',2'''',2''''''-(ethane-1,2-diylbis(azanetriyl))tetraacetic acid///Glycine, N,N'-1, {2-ethanediylbis[N-(carboxymethyl)-,} disodium salt///{[2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetic acid(EDTA)///2-[2-[bis(2-hydroxy-2-oxoethyl)amino]ethyl-(2-hydroxy-2-oxoethyl)amino]ethanoic acid///Glycine, (N,N'-1,2-ethanediylbis(N-(carboxymethyl)-, labeled with carbon-14///13440-78-3///161122-33-4///20539-27-9///26627-46-3///30485-87-1///30485-88-2///30485-90-6///32757-10-1///402925-67-1///675141-16-9///688-55-1///94108-75-5///InChI=1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20",null,60109,"CHEBI:42191///CHEBI:64758///CHEBI:30729///CHEBI:30379///CHEBI:30730///CHEBI:64755///CHEBI:63131///CHEBI:63125///CHEBI:64734","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42191///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64758///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30729///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30379///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30730///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64755///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63131///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63125///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64734","The organic sodium salt of ethylenediaminetetraacetic acid (EDTA) in which three sodium cations are associated with one trianion of EDTA.///The tetracarboxylic acid anion formed by deprotonation of three of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA).///The tetracarboxylic acid anion formed by deprotonation of two of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA).///An organic sodium salt that is the anhydrous form of the disodium salt of ethylenediaminetetraacetic acid (EDTA).///A hydrate that is the dihydrate form of EDTA disodium salt.","C10H16N2O8","HMDB15109","http://www.hmdb.ca/metabolites/HMDB15109",null,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","KCXVZYZYPLLWCC-UHFFFAOYSA-N",null,"C00284","http://www.genome.jp/dbget-bin/www_bget?C00284",null,null,"EDTA",292.090665472,"EDTA","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","KCXVZYZYPLLWCC-UHFFFAOYSA-N","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)","KCXVZYZYPLLWCC-UHFFFAOYSA-N",0,1,0,6049,"http://pubchem.ncbi.nlm.nih.gov/compound/6049","chebi///wikidata///metacyc///hmdb","EDTA///Ethylenediaminetetraacetic acid///Edetic acid///60-00-4///Edathamil///Havidote///Titriplex///Versene///EDTA acid///Sequestrol///Versenate///Cheelox///Gluma cleanser///Sequestrene aa///Sequestric acid///Warkeelate acid///Komplexon ii///Quastal Special///Tetrine acid///Versene acid///Trilon bw///Metaquest A///Complexon II///Hamp-ene acid///Titriplex II///Cheelox BF acid///Trilon BS///Celon A///Chelest 3A///Questex 4H///Celon ATH///(Ethylenedinitrilo)tetraacetic acid///Chemcolox 340///Ethylenedinitrilotetraacetic acid///Vinkeil 100///Universne acid///Perma kleer 50 acid///Dissolvine E///Nullapon B acid///Nullapon bf acid///Nervanaid B acid///EDTA (chelating agent)///Clewat TAA///Caswell No. 438///Chelaton 3///Edetate///ICRF 185///Acide edetique///Acido edetico///Acidum edeticum///Calcium disodium versenate///SEQ 100///YD 30///Ethylenebisiminodiacetic acid///Acide edetique [INN-French]///Acido edetico [INN-Spanish]///Acidum edeticum [INN-Latin]///CCRIS 946///Acetic acid, (ethylenedinitrilo)tetra-///HSDB 809///Acide ethylenediaminetetracetique///Diso-Tate///Disodium EDTA///Ethylenediamine-N,N,N',N'-tetraacetic acid///CHEMBL858///EPA Pesticide Chemical Code 039101///ETHYLENEDIAMINE TETRAACETIC ACID///UNII-9G34HU7RV0///3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-///Kyselina ethylendiamintetraoctova [Czech]///Acide ethylenediaminetetracetique [French]///Calcium disodium edetate///AI3-17181///Edetic acid disodium salt///Ethylenediaminetetraacetate///Kyselina ethylendiamintetraoctova///EDTA solution///CHEBI:42191///Acetic acid, 2,2',2'',2'''-(1,2-ethanediyldinitrilo)tetrakis-///KCXVZYZYPLLWCC-UHFFFAOYSA-N///2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid///C10H16N2O8///EINECS 200-449-4///N,N'-1,2-Ethanediylbis(N-(carboxymethyl)glycine)///Edetate calcium///Edta disodium///Glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl)-///Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-///N,N'-1,2-Ethane diylbis-(N-(carboxymethyl)glycine)///Disodium edetate///Disodium versene///Edetate disodium///Sodium versenate///Kiresuto B///Metaquest B///Sequestrene Na2///BRN 1716295///Chelaplex III///Complexon III///Titriplex III///Chelaton III///Trilon B///Versene NA///Disodium versenate///Edathamil disodium///Trilon BD///Triplex III///Selekton B2///Versene Na2///2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid///Disodium sequestrene///Disodium tetracemate///EDTA disodium salt///F 1 (complexon)///2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid///{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID///Sequestrene sodium 2///4-04-00-02449 (Beilstein Handbook Reference)///Disodium salt of EDTA///D'E.d.t.a. disodique///Perma Kleer Di Crystals///Ethylenediaminetetraacetic acid disodium salt///Calcium disodium versenate (TN)///EDTA, 500 mM Solution, pH 8.0, ULTROL&reg; Grade///EDTA, ion(4-)///Tetracemate///Edetates///Calcium Tetacine///Distannous EDTA///Potassium EDTA///Chromium EDTA///Stannous EDTA///Ethylenediaminetetraacetic acid solution///Gallium EDTA///Copper EDTA///Edetate calcium disodium (USP)///NSC2760///Disodium ethylenediaminetetraacetate///Perma kleer 50 crystals disodium salt///Disodium (ethylenedinitrilo)tetraacetate///Disodium ethylenediaminetetraacetic acid///SODIUM ETHYLENEDIAMINETETRAACETATE///Disodium Calcitetracemate///Magnesium Disodium EDTA///NCGC00159485-02///139-33-3///CBC 50152966///Disodium diacid ethylenediaminetetraacetate///DR-16133///Ethylenediaminetetraacetate, disodium salt///ETHYLENEDIAMINETETRAACETIC ACID, ACS///Disodium (ethylenedinitrilo)tetraacetic acid///Disodium dihydrogen ethylenediaminetetraacetate///Ethylenediaminetetraacetic acid, disodium salt///Ethylene Dinitrilotetraacetate///Disodium dihydrogen(ethylenedinitrilo)tetraacetate///(Ethylenedinitrilo)tetraacetic acid, disodium salt///([2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino)-acetic acid///{[2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetic acid///Techrun DO///Uni Wash///Zonon AO///EDTA, free acid///EDTA, free base///CaEDTA///Versene acid (TN)///Disodium Ethylene Dinitrilotetraacetate///Edetic Acid, Disodium, Magnesium Salt///EDS_SIAL///Acroma DH 700///ED_SIAL///Spectrum_001018///ACMC-209mhe///AC1L1LOX///Edetic acid (NF/INN)///62-33-9///Spectrum2_000003///Spectrum3_000412///Spectrum4_000531///Spectrum5_000955///Edetic acid [BAN:INN]///Edetic acid [INN:BAN]///DSSTox_CID_2977///DSSTox_RID_76814///DSSTox_GSID_22977///BSPBio_001964///Diaminoethane-tetraacetic acid///Diaminoethanetetra-acetic acid///KBioGR_001161///KBioSS_001498///KSC352S1H///MLS001249457///BIDD:ER0565///DivK1c_000777///E6758_SIGMA///E8008_SIGMA///SPBio_000005///Ethylenebis(iminodiacetic acid)///ethylenediamine-tetraacetic acid///431788_ALDRICH///9G34HU7RV0///E9884_SIAL///Glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl))-///Calcium Disodium Edetate (JAN)///ethylene diamine tetraacetic acid///ethylene-diamine tetraacetic acid///ethylenediamine tetra-acetic acid///03610_FLUKA///03620_FLUKA///03690_FLUKA///CTK2F2913///KBio1_000777///KBio2_001498///KBio2_004066///KBio2_006634///KBio3_001184///EBD3431///Ethylenedinitrilo-tetraacetic acid///(Ethylenedintrilo)tetraacetic acid///NINDS_000777///7379-27-3 (potassium salt)///24669-13-4 (chromium salt)///7379-28-4 (hydrochloride salt)///Tox21_202736///2001-94-7 (di-potassium salt)///ANW-33408///BDBM50330325///DNC000593///DNC000594///MFCD00003541///SBB008807///STK386291///ZINC19364242///139-33-3 (di-hydrochloride salt)///AKOS001574475///(ethane-1,2-diyldinitrilo)tetraacetate///DB00974///MCULE-1868494404///RL04264///ZC00001///53404-51-6 (mono-potassium salt)///CAS-60-00-4///IDI1_000777///NCGC00159485-03///NCGC00159485-04///NCGC00260284-01///10058-42-1 (iron(3+) salt)///17421-79-3 (mono-hydrochloride salt)///AC-10615///AJ-72922///AK109916///AM011034///AN-19025///AN-23308///AN-41801///LS-12098///OR034540///OR184038///OR192716///OR192717///SC-18421///SMR000058776///ST072179///KB-296903///TR-020771///76353-66-7 (calcium,hydrochloride salt)///E0084///Ethylenediaminetetraacetic acid, 2Na (EDTA)///FT-0083197///FT-0626319///ST24030413///(ethylenedinitrilo)tetraacetic acid, ion(4-)///C00284///D00052///A832566///N,N'-1,2-Ethanediylbis[N-(carboxymethyl)]glycine///3B4-2695///I04-0860///J-610078///37C3C5E7-D921-445F-82D6-FEBF1AE5AEF5///I14-19418///2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate///[{2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino]acetic acid///Edetic acid; EDTA; (Ethylenedinitrilo)tetraacetic acid; Edathamil///2,2'',2'''',2''''''-(ethane-1,2-diylbis(azanetriyl))tetraacetic acid///Glycine, N,N'-1, {2-ethanediylbis[N-(carboxymethyl)-,} disodium salt///{[2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetic acid(EDTA)///2-[2-[bis(2-hydroxy-2-oxoethyl)amino]ethyl-(2-hydroxy-2-oxoethyl)amino]ethanoic acid///Glycine, (N,N'-1,2-ethanediylbis(N-(carboxymethyl)-, labeled with carbon-14///13440-78-3///161122-33-4///20539-27-9///26627-46-3///30485-87-1///30485-88-2///30485-90-6///32757-10-1///402925-67-1///675141-16-9///688-55-1///94108-75-5///InChI=1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20",null,6604,"AN2","WaterND",-1645920.8406,467622.064848,-3.51976727431,0.0125220846812,"315.1009@2.80",0.063506999219,2.8]
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0.00054857990946]",0.0772747185939,"JIGCTXHIECXYRJ-LTGZKZEYSA-N",54922,{"$nulls":3},"C22H42O2","HMDB32470","http://www.hmdb.ca/metabolites/HMDB32470",null,"InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+","JIGCTXHIECXYRJ-LTGZKZEYSA-N",{"$nulls":6},338.318480584,"Phytyl acetate","InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3","JIGCTXHIECXYRJ-UHFFFAOYSA-N","InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+","JIGCTXHIECXYRJ-LTGZKZEYSA-N",0,1,0,6428538,"http://pubchem.ncbi.nlm.nih.gov/compound/6428538","hmdb","Phytyl acetate///Acetic Acid 3,7,11,15-Tetramethyl-2-hexadecenyl Ester///3,7,11,15-Tetramethyl-2-hexadecenyl Acetate///Phytol acetate///Phytol, acetate///10236-16-5///3,7,11,15-TETRAMETHYLHEXADEC-2-EN-1-YL ACETATE///SCHEMBL215081///AC1O569Y///CHEMBL593049///JIGCTXHIECXYRJ-LTGZKZEYSA-N///LP019212///TC-169898///P1675///[(E)-3,7,11,15-tetramethylhexadec-2-enyl] acetate///I14-60475///(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl acetate",null,54922,{"$nulls":3},"C22H42O2","HMDB32470","http://www.hmdb.ca/metabolites/HMDB32470",null,"InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+","JIGCTXHIECXYRJ-LTGZKZEYSA-N",{"$nulls":6},338.318480584,"Phytyl acetate","InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3","JIGCTXHIECXYRJ-UHFFFAOYSA-N","InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+","JIGCTXHIECXYRJ-LTGZKZEYSA-N",0,1,0,6428538,"http://pubchem.ncbi.nlm.nih.gov/compound/6428538","hmdb","Phytyl acetate///Acetic Acid 3,7,11,15-Tetramethyl-2-hexadecenyl Ester///3,7,11,15-Tetramethyl-2-hexadecenyl Acetate///Phytol acetate///Phytol, acetate///10236-16-5///3,7,11,15-TETRAMETHYLHEXADEC-2-EN-1-YL ACETATE///SCHEMBL215081///AC1O569Y///CHEMBL593049///JIGCTXHIECXYRJ-LTGZKZEYSA-N///LP019212///TC-169898///P1675///[(E)-3,7,11,15-tetramethylhexadec-2-enyl] acetate///I14-60475///(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl acetate",null,5864,"AN2","WaterND",-1112782.57325,449569.403508,-2.47521865271,0.0481160995522,"339.3263@7.80",0.153792015357,7.8]
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14717.0224609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WNCUAIVHPMNYAK-LTKCOYKYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 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a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9.","C19H29N2O3+",{"$nulls":3},"InChI=1S/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1","OKJUVEGXNINONS-UHFFFAOYSA-O",{"$nulls":6},333.217269208,"N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM ION","InChI=1S/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1","OKJUVEGXNINONS-UHFFFAOYSA-O","InChI=1S/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1","OKJUVEGXNINONS-UHFFFAOYSA-O",0,1,1,449278,"http://pubchem.ncbi.nlm.nih.gov/compound/449278","chebi","N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM ION///GEP///N-methyl-N-[(p-glutaramidophenylethyl)]piperidinium ion///1-(2-{4-[(4-carboxybutanoyl)amino]phenyl}ethyl)-1-methylpiperidinium///AC1L9MXP///CHEBI:42893///5-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]anilino]-5-oxopentanoic acid",null,87893,"CHEBI:42893","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42893","A monoamide of glutaric acid containing benzene and piperidinium moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9.","C19H29N2O3+",{"$nulls":3},"InChI=1S/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1","OKJUVEGXNINONS-UHFFFAOYSA-O",{"$nulls":6},333.217269208,"N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM ION","InChI=1S/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1","OKJUVEGXNINONS-UHFFFAOYSA-O","InChI=1S/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1","OKJUVEGXNINONS-UHFFFAOYSA-O",0,1,1,449278,"http://pubchem.ncbi.nlm.nih.gov/compound/449278","chebi","N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM ION///GEP///N-methyl-N-[(p-glutaramidophenylethyl)]piperidinium ion///1-(2-{4-[(4-carboxybutanoyl)amino]phenyl}ethyl)-1-methylpiperidinium///AC1L9MXP///CHEBI:42893///5-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]anilino]-5-oxopentanoic acid",null,12270,"AN2","WaterND",-14953.110595,1821.71688613,-8.20825162726,1.76376779222E-4,"351.2526@7.97",0.0040218047583,7.97]
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(5R,7S,8S)-N-methyl-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-amine.","C22H32N2O2",{"$nulls":3},"InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1","PGZRDDYTKFZSFR-ONTIZHBOSA-N",{"$nulls":6},356.246378264,"U-69593","InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3","PGZRDDYTKFZSFR-UHFFFAOYSA-N","InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1","PGZRDDYTKFZSFR-ONTIZHBOSA-N",0,1,0,105104,"http://pubchem.ncbi.nlm.nih.gov/compound/105104","chebi///wikidata","U-69593///U69593///U 69593///96744-75-1///U 69,593///UNII-J5S4K6TKTG///J5S4K6TKTG///CHEBI:73357///N-Methyl-N-(7-(1-pyrrolidinyl)-1-oxaspiro(4,5)dec-8-yl)benzeneacetamide///n-methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide///Benzeneacetamide, N-methyl-N-(7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-, (5alpha,7alpha,8beta)-(-)-///NCGC00163179-01///[3H]U69593///DSSTox_CID_26326///DSSTox_RID_81542///DSSTox_GSID_46326///Benzeneacetamide, N-methyl-N-((5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-///N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide///N-methyl-N-((5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-benzeneacetamide///(5alpha,7alpha,8beta)-(-)-N-methyl-N-(7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-benzeneacetamide///CAS-96744-75-1///U-69,593///benzeneacetamide, N-methyl-N-[(5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro[4.5]dec-8-yl]-///N-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide///(+)-(5alpha,7alpha,8beta)-N-Methyl-N-[7-(1-pyrrolidinyl)-1-oxaspiro[4.5]dec-8-yl]-benzeneacetamide///PDSP2_001518///U69,593///AC1Q5HUW///AC1L2Y1T///SCHEMBL726034///CHEMBL440765///GTPL1655///GTPL1656///BDBM21130///AOB5676///ZINC2517042///Tox21_112026///AR-1K7545///DNC011829///MFCD05664586///Tox21_112026_1///NCGC00163179-02///NCGC00163179-03///HE064321///HE420076///KB-62197///BCP0726000202///LS-182245///[3H]-U69593///1-Oxaspiro[4.5]decane, benzeneacetamide deriv.",null,93404,"CHEBI:73357","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73357","A monocarboxylic acid amide obtained by formal condensation between the carboxy group of phenylacetic acid and the secodary amino group of (5R,7S,8S)-N-methyl-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-amine.","C22H32N2O2",{"$nulls":3},"InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1","PGZRDDYTKFZSFR-ONTIZHBOSA-N",{"$nulls":6},356.246378264,"U-69593","InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3","PGZRDDYTKFZSFR-UHFFFAOYSA-N","InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1","PGZRDDYTKFZSFR-ONTIZHBOSA-N",0,1,0,105104,"http://pubchem.ncbi.nlm.nih.gov/compound/105104","chebi///wikidata","U-69593///U69593///U 69593///96744-75-1///U 69,593///UNII-J5S4K6TKTG///J5S4K6TKTG///CHEBI:73357///N-Methyl-N-(7-(1-pyrrolidinyl)-1-oxaspiro(4,5)dec-8-yl)benzeneacetamide///n-methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide///Benzeneacetamide, N-methyl-N-(7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-, (5alpha,7alpha,8beta)-(-)-///NCGC00163179-01///[3H]U69593///DSSTox_CID_26326///DSSTox_RID_81542///DSSTox_GSID_46326///Benzeneacetamide, N-methyl-N-((5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-///N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide///N-methyl-N-((5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-benzeneacetamide///(5alpha,7alpha,8beta)-(-)-N-methyl-N-(7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-benzeneacetamide///CAS-96744-75-1///U-69,593///benzeneacetamide, 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optically active form of malate having (R)-configuration.","C4H6O5","HMDB31518","http://www.hmdb.ca/metabolites/HMDB31518",null,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1","BJEPYKJPYRNKOW-UWTATZPHSA-N",null,"C00497","http://www.genome.jp/dbget-bin/www_bget?C00497",null,null,"CPD-660",134.021523292,"D-malic acid","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","BJEPYKJPYRNKOW-UHFFFAOYSA-N","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1","BJEPYKJPYRNKOW-UWTATZPHSA-N",0,1,0,92824,"http://pubchem.ncbi.nlm.nih.gov/compound/92824","chebi///metacyc///hmdb","D-malic acid///D-(+)-malic acid///636-61-3///(R)-2-Hydroxysuccinic acid///D(+)-Malic acid///(R)-malic acid///(2R)-2-hydroxybutanedioic acid///D-Hydroxybutanedioic acid///R-Malic acid///Malic acid, D-///L(+)-Malic acid///(+)-D-malic acid///D-malate///D-(+)-Apple Acid///(R)-(+)-2-Hydroxysuccinic acid///Malic acid, L(+)-///Malic acid D-(+)-form///UNII-P750Y95K96///CHEBI:30796///EINECS 211-262-2///P750Y95K96///ST51037326///.+-.-Malic acid///2-HYDROXY-SUCCINIC ACID///d-apple acid///d-hydroxysuccinic acid///PubChem7917///AC1L3OWS///malic acid, d-(+)-///AC1Q5T2T///SCHEMBL98496///46940U_SUPELCO///KSC005Q3P///MLS000069520///(r)-(+)-hydroxysuccinic acid///CHEMBL225986///02300_FLUKA///CTK9A5837///BJEPYKJPYRNKOW-UWTATZPHSA-N///HMS2234D08///ZINC895264///AR-1L3126///CM-136///MFCD00004245///AKOS016842807///AC-1885///EBD2156801///MCULE-4984266891///RP20096///AJ-24166///AK-88657///BC208474///K006///KB-50394///LS-88710///OR177980///SC-05990///SMR000058580///SY009804///AB0013971///TL8004452///TR-021889///M0021///ST24035372///A-2163///C00497///M-0800///AAF7D69B-7713-4E35-92ED-EA50BA0FCDCE///UNII-817L1N4CKP component BJEPYKJPYRNKOW-UWTATZPHSA-N",null,9523,"CHEBI:91262///CHEBI:30796///CHEBI:15588","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91262///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30796///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15588","An optically active form of malic acid having (R)-configuration.///An organic sodium salt that is the disodium salt of (R)-malic acid.///An optically active form of malate having (R)-configuration.","C4H6O5","HMDB31518","http://www.hmdb.ca/metabolites/HMDB31518",null,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1","BJEPYKJPYRNKOW-UWTATZPHSA-N",null,"C00497","http://www.genome.jp/dbget-bin/www_bget?C00497",null,null,"CPD-660",134.021523292,"D-malic acid","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","BJEPYKJPYRNKOW-UHFFFAOYSA-N","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1","BJEPYKJPYRNKOW-UWTATZPHSA-N",0,1,0,92824,"http://pubchem.ncbi.nlm.nih.gov/compound/92824","chebi///metacyc///hmdb","D-malic acid///D-(+)-malic acid///636-61-3///(R)-2-Hydroxysuccinic acid///D(+)-Malic acid///(R)-malic acid///(2R)-2-hydroxybutanedioic acid///D-Hydroxybutanedioic acid///R-Malic acid///Malic acid, D-///L(+)-Malic acid///(+)-D-malic acid///D-malate///D-(+)-Apple Acid///(R)-(+)-2-Hydroxysuccinic acid///Malic acid, L(+)-///Malic acid D-(+)-form///UNII-P750Y95K96///CHEBI:30796///EINECS 211-262-2///P750Y95K96///ST51037326///.+-.-Malic acid///2-HYDROXY-SUCCINIC ACID///d-apple acid///d-hydroxysuccinic acid///PubChem7917///AC1L3OWS///malic acid, d-(+)-///AC1Q5T2T///SCHEMBL98496///46940U_SUPELCO///KSC005Q3P///MLS000069520///(r)-(+)-hydroxysuccinic acid///CHEMBL225986///02300_FLUKA///CTK9A5837///BJEPYKJPYRNKOW-UWTATZPHSA-N///HMS2234D08///ZINC895264///AR-1L3126///CM-136///MFCD00004245///AKOS016842807///AC-1885///EBD2156801///MCULE-4984266891///RP20096///AJ-24166///AK-88657///BC208474///K006///KB-50394///LS-88710///OR177980///SC-05990///SMR000058580///SY009804///AB0013971///TL8004452///TR-021889///M0021///ST24035372///A-2163///C00497///M-0800///AAF7D69B-7713-4E35-92ED-EA50BA0FCDCE///UNII-817L1N4CKP component BJEPYKJPYRNKOW-UWTATZPHSA-N",null,1258,"AN2","WaterND",-2074720.18367,596137.557503,-3.48027088306,0.013138162902,"157.0134@1.82",0.0656316716543,1.82]
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(99.044731140136719, 3279.421875), (99.055946350097656, 10541.044921875), (106.07313537597656, 2141.20458984375), (107.95144653320312, 7574.06201171875), (111.00820159912109, 472446.0), (111.04452514648438, 29377.572265625), (111.05576324462891, 20447.734375), (112.01161193847656, 15116.5615234375), (115.52104187011719, 2182.454345703125), (125.02370452880859, 117435.0703125), (125.96173858642578, 8635.212890625), (129.01856994628906, 53317.78125), (129.02725219726562, 3796.40283203125), (130.02255249023438, 2069.189453125), (130.05046081542969, 1914.31494140625), (130.08634948730469, 28440.359375), (130.96699523925781, 4619.9853515625), (139.00286865234375, 360307.46875), (139.03892517089844, 26010.921875), (140.0064697265625, 16391.822265625), (143.03439331054688, 11748.6875), (148.97731018066406, 15565.2314453125), (153.01847839355469, 35901.53125), (153.06613159179688, 17668.462890625), (153.10307312011719, 2327.794677734375), (156.71125793457031, 2870.48828125), (157.01344299316406, 41856.8125), (164.87187194824219, 1960.163818359375), (170.09648132324219, 10692.9921875), (171.01435852050781, 7882.9248046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_NPYQJIHHTGFBLN-HRFVKAFMSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.7725873836e-05,"d":"6.77E-05"},"NPYQJIHHTGFBLN-HRFVKAFMSA-N",82846,"CHEBI:28456","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28456","A threo-3-methylmalic acid that has (2S,3S)-configuration.","C5H8O5",{"$nulls":3},"InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1","NPYQJIHHTGFBLN-HRFVKAFMSA-N",{"$nulls":6},148.037173356,"L-threo-3-Methylmalate","InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)","NPYQJIHHTGFBLN-UHFFFAOYSA-N","InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1","NPYQJIHHTGFBLN-HRFVKAFMSA-N",0,1,0,440889,"http://pubchem.ncbi.nlm.nih.gov/compound/440889","chebi","L-threo-3-Methylmalate///(2S,3S)-2-hydroxy-3-methylbutanedioic acid///AC1L9A4D///L-threo-3-methylmalic acid///SCHEMBL4820682///CHEBI:28456///ZINC895984///AKOS006377888///C06029",null,82846,"CHEBI:28456","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28456","A threo-3-methylmalic acid that has (2S,3S)-configuration.","C5H8O5",{"$nulls":3},"InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1","NPYQJIHHTGFBLN-HRFVKAFMSA-N",{"$nulls":6},148.037173356,"L-threo-3-Methylmalate","InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)","NPYQJIHHTGFBLN-UHFFFAOYSA-N","InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1","NPYQJIHHTGFBLN-HRFVKAFMSA-N",0,1,0,440889,"http://pubchem.ncbi.nlm.nih.gov/compound/440889","chebi","L-threo-3-Methylmalate///(2S,3S)-2-hydroxy-3-methylbutanedioic acid///AC1L9A4D///L-threo-3-methylmalic acid///SCHEMBL4820682///CHEBI:28456///ZINC895984///AKOS006377888///C06029",null,2584,"AN2","WaterND",2011771.37498,559921.315739,3.59295372122,0.0114631164596,"171.0350@2.54",0.0597888240767,2.54]
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33333.8046875), (110.09654235839844, 6712.04736328125), (111.10019683837891, 33174.52734375), (115.07570648193359, 86304.90625), (115.09512329101562, 8311.767578125), (116.07901763916016, 207710.046875), (117.08094024658203, 37186.32421875), (123.96627807617188, 5917.56005859375), (125.00289916992188, 82443.0390625), (126.95610046386719, 12370.9990234375), (127.11536407470703, 7394.732421875), (127.12316131591797, 486801.84375), (128.12673950195312, 1553672.375), (129.11100769042969, 13210.427734375), (129.13046264648438, 147171.078125), (132.10194396972656, 94419.671875), (133.10554504394531, 271373.5625), (134.10661315917969, 58939.53515625), (144.96672058105469, 7966.91796875), (151.18109130859375, 5259.43994140625), (151.94046020507812, 7759.744140625), (152.18385314941406, 5547.4453125), (156.1214599609375, 143599.359375), (157.10548400878906, 131550.40625), (157.12461853027344, 24610.958984375), (158.00288391113281, 11472.0693359375), (158.10791015625, 31848.39453125), (171.30953979492188, 11348.5673828125), (174.13217163085938, 3060610.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AFZMICRBFKZNIH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.0542055334188,"AFZMICRBFKZNIH-UHFFFAOYSA-N",2103,"CHEBI:79121","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79121","An omega-hydroxy fatty acid that is nonanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group.","C9H18O3",{"$nulls":3},"InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)","AFZMICRBFKZNIH-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050028","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050028",null,174.125594436,"9-Hydroxynonanoic acid","InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)","AFZMICRBFKZNIH-UHFFFAOYSA-N","InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)","AFZMICRBFKZNIH-UHFFFAOYSA-N",0,1,0,138052,"http://pubchem.ncbi.nlm.nih.gov/compound/138052","chebi///lipidmaps","9-Hydroxynonanoic acid///3788-56-5///9-hydroxy pelargonic acid///9-Hydroxy-nonanoic acid///8-Carboxyoctanol///9-hydroxypelargonic acid///AC1L3BYM///omega-hydroxynonanoic acid///Nonanoic acid,9-hydroxy-///Nonanoic acid, 9-hydroxy-///9-HYDROXYNONANOICACID///UNII-HV672SU12G///SCHEMBL464978///HV672SU12G///CHEBI:79121///CTK4H8954///AFZMICRBFKZNIH-UHFFFAOYSA-N///ZINC2569273///4850AB///ANW-55027///LMFA01050028///AKOS006228162///TRA0090970///AJ-41699///AK-77678///BC600070///LP087083///SY022017///DB-049208///KB-250587///TR-015348///4CH-021333///AM20100011///BB 0261757///FT-0635019///ST24045870///ST50825061///Y-9471///I04-5789",null,2103,"CHEBI:79121","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79121","An omega-hydroxy fatty acid that is nonanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group.","C9H18O3",{"$nulls":3},"InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)","AFZMICRBFKZNIH-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050028","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050028",null,174.125594436,"9-Hydroxynonanoic acid","InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)","AFZMICRBFKZNIH-UHFFFAOYSA-N","InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)","AFZMICRBFKZNIH-UHFFFAOYSA-N",0,1,0,138052,"http://pubchem.ncbi.nlm.nih.gov/compound/138052","chebi///lipidmaps","9-Hydroxynonanoic acid///3788-56-5///9-hydroxy pelargonic acid///9-Hydroxy-nonanoic acid///8-Carboxyoctanol///9-hydroxypelargonic acid///AC1L3BYM///omega-hydroxynonanoic acid///Nonanoic acid,9-hydroxy-///Nonanoic acid, 9-hydroxy-///9-HYDROXYNONANOICACID///UNII-HV672SU12G///SCHEMBL464978///HV672SU12G///CHEBI:79121///CTK4H8954///AFZMICRBFKZNIH-UHFFFAOYSA-N///ZINC2569273///4850AB///ANW-55027///LMFA01050028///AKOS006228162///TRA0090970///AJ-41699///AK-77678///BC600070///LP087083///SY022017///DB-049208///KB-250587///TR-015348///4CH-021333///AM20100011///BB 0261757///FT-0635019///ST24045870///ST50825061///Y-9471///I04-5789",null,5089,"AN2","WaterND",-753502.559075,135958.512087,-5.54215067162,0.00145665604089,"175.1190@4.23",0.0159370480643,4.23]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.194900512695312, 5454.92138671875), (53.003192901611328, 21815.826171875), (53.940010070800781, 22744.5390625), (54.006580352783203, 10967.8271484375), (55.018722534179688, 5016.19580078125), (55.055206298828125, 12095.248046875), (55.354103088378906, 4303.69140625), (56.050483703613281, 6056.48388671875), (56.058574676513672, 12039.62890625), (57.034450531005859, 11617.556640625), (57.058307647705078, 5665.99755859375), (57.551807403564453, 5033.0400390625), (58.061683654785156, 6198.17919921875), (58.066200256347656, 6888.70849609375), (58.686862945556641, 5386.5078125), (59.050056457519531, 33172.7265625), (59.061355590820312, 467081.5), (60.045093536376953, 4524.91748046875), (60.053363800048828, 11730.8837890625), (60.058349609375, 45381.01953125), (60.064697265625, 136867.4375), (62.413726806640625, 4670.3369140625), 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(97.065437316894531, 68541.890625), (98.068771362304688, 129441.8046875), (99.055793762207031, 20957.056640625), (99.0718994140625, 6096.87451171875), (100.05928802490234, 12428.626953125), (106.99273681640625, 28373.45703125), (110.09681701660156, 20872.248046875), (111.10007476806641, 42798.10546875), (115.07557678222656, 56380.484375), (115.09522247314453, 6563.537109375), (116.07918548583984, 208958.484375), (117.08089447021484, 34686.171875), (118.06572723388672, 10889.0673828125), (123.96658325195312, 6249.23486328125), (125.0025634765625, 62989.62890625), (126.95590972900391, 11233.2568359375), (127.123291015625, 491067.78125), (128.12687683105469, 1404378.125), (128.52871704101562, 5639.263671875), (129.11090087890625, 6333.552734375), (129.13050842285156, 125424.5859375), (130.06573486328125, 29232.083984375), (132.10203552246094, 71947.078125), (132.82444763183594, 5667.7529296875), (133.10563659667969, 235179.4375), (134.10694885253906, 43663.109375), (139.76339721679688, 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0.00054857990946]",0.00236977988458,"IYVFNTXFRYQLRP-VVSTWUKXSA-N",52555,{"$nulls":3},"C33H42O19","HMDB06083","http://www.hmdb.ca/metabolites/HMDB06083",null,"InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1","IYVFNTXFRYQLRP-VVSTWUKXSA-N",{"$nulls":6},742.232029124,"Troxerutin","InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3","IYVFNTXFRYQLRP-UHFFFAOYSA-N","InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1","IYVFNTXFRYQLRP-VVSTWUKXSA-N",0,1,0,5486699,"http://pubchem.ncbi.nlm.nih.gov/compound/5486699","hmdb","Troxerutin///Vitamin P4///Troxerutine///Trioxyethylrutin///Factor P-zyma///Trihydroxyethylrutin///Troxerutin (INN)///Tris(hydroxyethyl)rutin///7085-55-4///3',4',7-Tris(hydroxyethyl)rutin///Tris(hydroxyethyl)rutoside///UNII-7Y4N11PXO8///Pherarutin///Posorutin///Venoruton P4///Rufen-P4///Z 6000///Troksevazin///Troxarutin///Veinamitol///Helveton///Vastribil///Venaroid///Veniten///Flebil///Ruven///Pur-Rutin///Veinamitol Pulver///Veno SL///3,5-Dihydroxy-3',4',7-tris(2-hydroxyethoxy)flavone 3-rutinoside///3',4',7-Tris[O-(2-hydroxyethyl)]rutin///Troxerutin, Trihydroxyethylrutin, Troxerutin///Troxerutine [INN-French]///Troxerutinum [INN-Latin]///Troxerutina [INN-Spanish]///Troxerutin [INN:BAN:DCF]///CCRIS 1798///Trihydroxyethylrutoside [French]///Troxerutina///Troxerutinum///EINECS 230-389-4///TriHER///BRN 4778232///NCGC00095147-01///7,3',4'-Tris(O-(2-hydroxyethyl)rutin///Trihydroxyethylrutoside///S2369_Selleck///AC1NUOPY///DSSTox_CID_25929///DSSTox_RID_81230///DSSTox_GSID_45929///SCHEMBL142110///Tris-O-(2-hydroxyethyl)rutin///Ambap31511-30-5///7Y4N11PXO8///CHEMBL3182320///Tris-O-(b-hydroxyethyl)rutoside///91950_FLUKA///91950_SIGMA///HMDB06083///IYVFNTXFRYQLRP-VVSTWUKXSA-N///2-(3,4-Bis(2-hydroxyethoxy)phenyl)-3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-7-(2-hydroxy ethoxy)-4H-1-benzopyran-4-one///Flavone, 3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-, 3-(6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside)///Tox21_111450///ZINC85552699///AKOS016339659///KS-1394///Troxerutin-Supplied by Selleck Chemicals///CA010492///K198///3',4',7-Tri-O-(b-hydroxyethyl)rutoside///CAS-7085-55-4///FT-0630363///D07180///rahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one///A837010///UNII-808O347B5Y component IYVFNTXFRYQLRP-VVSTWUKXSA-N///3-[[6-O- -beta-D-glucopyranosyl]oxy]-2- -5,7-dihydroxy-4H-1-benzopyran-4-one,tris ether///12041-99-5///2-(3,4-bis(2-hydroxyethoxy)phenyl)-5-hydroxy-7-(2-hydroxyethoxy)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tet///2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one///2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one///2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one///2-[3,4-bis(2-hydroxyethyloxy)phenyl]-7-(2-hydroxyethyloxy)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one///27321-15-9///29702-52-1///3-[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside]3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-Flavone///3-[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-delta-glucopyranoside]3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-Flavone///37396-63-7///4H-1-Benzopyran-4-one, 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-7-(2-hydroxyethoxy)-///68244-17-7///96304-71-1",null,52555,{"$nulls":3},"C33H42O19","HMDB06083","http://www.hmdb.ca/metabolites/HMDB06083",null,"InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1","IYVFNTXFRYQLRP-VVSTWUKXSA-N",{"$nulls":6},742.232029124,"Troxerutin","InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3","IYVFNTXFRYQLRP-UHFFFAOYSA-N","InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1","IYVFNTXFRYQLRP-VVSTWUKXSA-N",0,1,0,5486699,"http://pubchem.ncbi.nlm.nih.gov/compound/5486699","hmdb","Troxerutin///Vitamin P4///Troxerutine///Trioxyethylrutin///Factor P-zyma///Trihydroxyethylrutin///Troxerutin (INN)///Tris(hydroxyethyl)rutin///7085-55-4///3',4',7-Tris(hydroxyethyl)rutin///Tris(hydroxyethyl)rutoside///UNII-7Y4N11PXO8///Pherarutin///Posorutin///Venoruton P4///Rufen-P4///Z 6000///Troksevazin///Troxarutin///Veinamitol///Helveton///Vastribil///Venaroid///Veniten///Flebil///Ruven///Pur-Rutin///Veinamitol Pulver///Veno SL///3,5-Dihydroxy-3',4',7-tris(2-hydroxyethoxy)flavone 3-rutinoside///3',4',7-Tris[O-(2-hydroxyethyl)]rutin///Troxerutin, Trihydroxyethylrutin, Troxerutin///Troxerutine [INN-French]///Troxerutinum [INN-Latin]///Troxerutina [INN-Spanish]///Troxerutin [INN:BAN:DCF]///CCRIS 1798///Trihydroxyethylrutoside [French]///Troxerutina///Troxerutinum///EINECS 230-389-4///TriHER///BRN 4778232///NCGC00095147-01///7,3',4'-Tris(O-(2-hydroxyethyl)rutin///Trihydroxyethylrutoside///S2369_Selleck///AC1NUOPY///DSSTox_CID_25929///DSSTox_RID_81230///DSSTox_GSID_45929///SCHEMBL142110///Tris-O-(2-hydroxyethyl)rutin///Ambap31511-30-5///7Y4N11PXO8///CHEMBL3182320///Tris-O-(b-hydroxyethyl)rutoside///91950_FLUKA///91950_SIGMA///HMDB06083///IYVFNTXFRYQLRP-VVSTWUKXSA-N///2-(3,4-Bis(2-hydroxyethoxy)phenyl)-3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-7-(2-hydroxy ethoxy)-4H-1-benzopyran-4-one///Flavone, 3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-, 3-(6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside)///Tox21_111450///ZINC85552699///AKOS016339659///KS-1394///Troxerutin-Supplied by Selleck Chemicals///CA010492///K198///3',4',7-Tri-O-(b-hydroxyethyl)rutoside///CAS-7085-55-4///FT-0630363///D07180///rahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one///A837010///UNII-808O347B5Y component IYVFNTXFRYQLRP-VVSTWUKXSA-N///3-[[6-O- -beta-D-glucopyranosyl]oxy]-2- -5,7-dihydroxy-4H-1-benzopyran-4-one,tris ether///12041-99-5///2-(3,4-bis(2-hydroxyethoxy)phenyl)-5-hydroxy-7-(2-hydroxyethoxy)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tet///2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one///2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one///2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one///2-[3,4-bis(2-hydroxyethyloxy)phenyl]-7-(2-hydroxyethyloxy)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one///27321-15-9///29702-52-1///3-[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside]3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-Flavone///3-[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-delta-glucopyranoside]3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-Flavone///37396-63-7///4H-1-Benzopyran-4-one, 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[5.1814129,"('nist', '1109168')",149,2539861.5,4,0.824051456828,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1814129,"('nist', '1109168')",149,2539861.5,4,0.824051456828,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1814129,"('nist', '1153037')",149,2539861.5,6,0.523479152176,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1814129,"('nist', '1153037')",149,2539861.5,6,0.523479152176,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1814129,"('nist', '1109170')",149,2539861.5,4,0.849689307504,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1814129,"('nist', '1153033')",149,2539861.5,5,0.848394175534,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1814129,"('nist', '1153036')",149,2539861.5,6,0.720679856539,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1814129,"('nist', '1109173')",149,2539861.5,4,0.629238272557,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1814129,"('nist', '1109172')",149,2539861.5,4,0.699197987005,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1814129,"('nist', '1153032')",149,2539861.5,5,0.813523502043,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1814129,"('nist', '1153032')",149,2539861.5,5,0.813523502043,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1814129,"('nist', '1109171')",149,2539861.5,4,0.83308929103,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1814129,"('nist', '1109169')",149,2539861.5,4,0.855697674416,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1814129,"('nist', '1109169')",149,2539861.5,4,0.855697674416,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1814129,"('nist', '1153035')",149,2539861.5,5,0.859936275122,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1814129,"('nist', '1153035')",149,2539861.5,5,0.859936275122,"/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_A_MeOH__102040eV_80to1200_S1_Run10_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1930315,"('nist', '1153034')",149,3567912.5,6,0.798582069456,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1930315,"('nist', '1153034')",149,3567912.5,6,0.798582069456,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1930315,"('nist', '1109168')",149,3567912.5,4,0.74525507981,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1930315,"('nist', '1109168')",149,3567912.5,4,0.74525507981,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1930315,"('nist', '1153042')",149,3567912.5,3,0.575279597494,"/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","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1930315,"('nist', '1153042')",149,3567912.5,3,0.575279597494,"/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","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1930315,"('nist', '1153038')",149,3567912.5,6,0.514746314545,"/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","nist",1153038,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",26,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1930315,"('nist', '1153038')",149,3567912.5,6,0.514746314545,"/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","nist",1153038,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",26,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1930315,"('nist', '1153037')",149,3567912.5,6,0.68732082931,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1930315,"('nist', '1153037')",149,3567912.5,6,0.68732082931,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1930315,"('nist', '1109174')",149,3567912.5,4,0.616462477211,"/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","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1930315,"('nist', '1109174')",149,3567912.5,4,0.616462477211,"/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","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1930315,"('nist', '1109170')",149,3567912.5,4,0.794350054067,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1930315,"('nist', '1109170')",149,3567912.5,4,0.794350054067,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1930315,"('nist', '1153033')",149,3567912.5,6,0.76218915577,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1930315,"('nist', '1153033')",149,3567912.5,6,0.76218915577,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1930315,"('nist', '1153036')",149,3567912.5,6,0.805229979015,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1930315,"('nist', '1153036')",149,3567912.5,6,0.805229979015,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1930315,"('nist', '1109173')",149,3567912.5,4,0.723104394264,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1930315,"('nist', '1109173')",149,3567912.5,4,0.723104394264,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1930315,"('nist', '1109172')",149,3567912.5,4,0.787241959341,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1930315,"('nist', '1109172')",149,3567912.5,4,0.787241959341,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1930315,"('nist', '1153032')",149,3567912.5,5,0.759086664784,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1930315,"('nist', '1109171')",149,3567912.5,4,0.839816283789,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1930315,"('nist', '1109171')",149,3567912.5,4,0.839816283789,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1930315,"('nist', '1109169')",149,3567912.5,4,0.774121911221,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1930315,"('nist', '1153035')",149,3567912.5,6,0.799169128894,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1930315,"('nist', '1153035')",149,3567912.5,6,0.799169128894,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1930315,"('nist', '1109175')",149,3567912.5,4,0.510930065099,"/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","nist",1109175,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1930315,"('nist', '1109175')",149,3567912.5,4,0.510930065099,"/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","nist",1109175,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1665827,"('nist', '1153034')",149,2444410,6,0.783518846892,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1665827,"('nist', '1153034')",149,2444410,6,0.783518846892,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1665827,"('nist', '1109168')",149,2444410,4,0.735034826449,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1665827,"('nist', '1109168')",149,2444410,4,0.735034826449,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1665827,"('nist', '1153042')",149,2444410,3,0.532987866715,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1665827,"('nist', '1153042')",149,2444410,3,0.532987866715,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1665827,"('nist', '1153038')",149,2444410,7,0.501935764885,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153038,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",26,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1665827,"('nist', '1153037')",149,2444410,7,0.645688496385,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1665827,"('nist', '1109174')",149,2444410,4,0.577745316732,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1665827,"('nist', '1109170')",149,2444410,4,0.782033989309,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1665827,"('nist', '1153033')",149,2444410,6,0.749755407711,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1665827,"('nist', '1153033')",149,2444410,6,0.749755407711,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1665827,"('nist', '1153036')",149,2444410,7,0.74808394504,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1665827,"('nist', '1109173')",149,2444410,4,0.684935417941,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1665827,"('nist', '1109172')",149,2444410,4,0.749970973319,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1665827,"('nist', '1153032')",149,2444410,5,0.752944438057,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1665827,"('nist', '1153032')",149,2444410,5,0.752944438057,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1665827,"('nist', '1109171')",149,2444410,4,0.826986448807,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1665827,"('nist', '1109169')",149,2444410,4,0.76292421464,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1665827,"('nist', '1109169')",149,2444410,4,0.76292421464,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1665827,"('nist', '1153035')",149,2444410,6,0.774494346663,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1665827,"('nist', '1153035')",149,2444410,6,0.774494346663,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4600464,"('nist', '1153034')",149,1366634.625,4,0.856121632686,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[8.4600464,"('nist', '1109168')",149,1366634.625,4,0.792365228827,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[8.4600464,"('nist', '1153037')",149,1366634.625,4,0.50495736305,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[8.4600464,"('nist', '1109170')",149,1366634.625,4,0.851841651916,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[8.4600464,"('nist', '1153033')",149,1366634.625,4,0.794114520091,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4600464,"('nist', '1153033')",149,1366634.625,4,0.794114520091,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4600464,"('nist', '1153036')",149,1366634.625,4,0.747909207849,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[8.4600464,"('nist', '1109173')",149,1366634.625,4,0.622121015054,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[8.4600464,"('nist', '1109172')",149,1366634.625,4,0.681198671424,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4600464,"('nist', '1109172')",149,1366634.625,4,0.681198671424,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4600464,"('nist', '1153032')",149,1366634.625,4,0.757950768276,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4600464,"('nist', '1153032')",149,1366634.625,4,0.757950768276,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4600464,"('nist', '1109171')",149,1366634.625,4,0.823840387227,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4600464,"('nist', '1109171')",149,1366634.625,4,0.823840387227,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4600464,"('nist', '1109169')",149,1366634.625,4,0.823110255028,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4600464,"('nist', '1109169')",149,1366634.625,4,0.823110255028,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4600464,"('nist', '1153035')",149,1366634.625,4,0.90416343883,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4600464,"('nist', '1153035')",149,1366634.625,4,0.90416343883,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1842646,"('nist', '1153034')",149,6490469,6,0.820496033013,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1842646,"('nist', '1109168')",149,6490469,4,0.813182486729,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1842646,"('nist', '1109168')",149,6490469,4,0.813182486729,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1842646,"('nist', '1153037')",149,6490469,7,0.551319656491,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1842646,"('nist', '1109174')",149,6490469,4,0.510319674327,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1842646,"('nist', '1109170')",149,6490469,4,0.867379768781,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1842646,"('nist', '1109170')",149,6490469,4,0.867379768781,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1842646,"('nist', '1153033')",149,6490469,6,0.826065823548,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1842646,"('nist', '1153033')",149,6490469,6,0.826065823548,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1842646,"('nist', '1153036')",149,6490469,7,0.761954722781,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1842646,"('nist', '1153036')",149,6490469,7,0.761954722781,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1842646,"('nist', '1109173')",149,6490469,4,0.63111881228,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1842646,"('nist', '1109173')",149,6490469,4,0.63111881228,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1842646,"('nist', '1109172')",149,6490469,4,0.70597889177,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1842646,"('nist', '1109172')",149,6490469,4,0.70597889177,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1842646,"('nist', '1153032')",149,6490469,5,0.820968518787,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1842646,"('nist', '1153032')",149,6490469,5,0.820968518787,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1842646,"('nist', '1109171')",149,6490469,4,0.845096953621,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1842646,"('nist', '1109171')",149,6490469,4,0.845096953621,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1842646,"('nist', '1109169')",149,6490469,4,0.843488916757,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1842646,"('nist', '1109169')",149,6490469,4,0.843488916757,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1842646,"('nist', '1153035')",149,6490469,6,0.847254129359,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1842646,"('nist', '1153035')",149,6490469,6,0.847254129359,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1835662,"('nist', '1153034')",149,3181049.5,6,0.8353725794,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1835662,"('nist', '1153034')",149,3181049.5,6,0.8353725794,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1835662,"('nist', '1109168')",149,3181049.5,4,0.818783709253,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1835662,"('nist', '1109168')",149,3181049.5,4,0.818783709253,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1835662,"('nist', '1153037')",149,3181049.5,7,0.557402739692,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1835662,"('nist', '1153037')",149,3181049.5,7,0.557402739692,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1835662,"('nist', '1109174')",149,3181049.5,4,0.50040476249,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1835662,"('nist', '1109174')",149,3181049.5,4,0.50040476249,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1835662,"('nist', '1109170')",149,3181049.5,4,0.856601538185,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1835662,"('nist', '1109170')",149,3181049.5,4,0.856601538185,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1835662,"('nist', '1153033')",149,3181049.5,6,0.840830209355,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1835662,"('nist', '1153033')",149,3181049.5,6,0.840830209355,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1835662,"('nist', '1153036')",149,3181049.5,7,0.752486986072,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1835662,"('nist', '1153036')",149,3181049.5,7,0.752486986072,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1835662,"('nist', '1109173')",149,3181049.5,4,0.635722794954,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1835662,"('nist', '1109173')",149,3181049.5,4,0.635722794954,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1835662,"('nist', '1109172')",149,3181049.5,4,0.709282817757,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1835662,"('nist', '1109172')",149,3181049.5,4,0.709282817757,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1835662,"('nist', '1153032')",149,3181049.5,5,0.821427057377,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1835662,"('nist', '1153032')",149,3181049.5,5,0.821427057377,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1835662,"('nist', '1109171')",149,3181049.5,4,0.839370110252,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1835662,"('nist', '1109171')",149,3181049.5,4,0.839370110252,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1835662,"('nist', '1109169')",149,3181049.5,4,0.848127916527,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1835662,"('nist', '1109169')",149,3181049.5,4,0.848127916527,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1835662,"('nist', '1153035')",149,3181049.5,6,0.851771665629,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1835662,"('nist', '1153035')",149,3181049.5,6,0.851771665629,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1842773,"('nist', '1153034')",149,2220461,5,0.827330919914,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1842773,"('nist', '1153034')",149,2220461,5,0.827330919914,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1842773,"('nist', '1109168')",149,2220461,4,0.800126307977,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1842773,"('nist', '1109168')",149,2220461,4,0.800126307977,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1842773,"('nist', '1153037')",149,2220461,5,0.534338270368,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1842773,"('nist', '1109170')",149,2220461,4,0.852909491269,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1842773,"('nist', '1109170')",149,2220461,4,0.852909491269,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1842773,"('nist', '1153033')",149,2220461,5,0.8316414936,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1842773,"('nist', '1153036')",149,2220461,5,0.738424120645,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1842773,"('nist', '1109173')",149,2220461,4,0.616457869288,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1842773,"('nist', '1109172')",149,2220461,4,0.690159222707,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1842773,"('nist', '1153032')",149,2220461,5,0.807813526822,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1842773,"('nist', '1153032')",149,2220461,5,0.807813526822,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1842773,"('nist', '1109171')",149,2220461,4,0.826078883102,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1842773,"('nist', '1109171')",149,2220461,4,0.826078883102,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1842773,"('nist', '1109169')",149,2220461,4,0.82965246311,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1842773,"('nist', '1109169')",149,2220461,4,0.82965246311,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1842773,"('nist', '1153035')",149,2220461,5,0.850407386834,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1842773,"('nist', '1153035')",149,2220461,5,0.850407386834,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2003047,"('nist', '1153034')",149,3021457,6,0.791057016395,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2003047,"('nist', '1153034')",149,3021457,6,0.791057016395,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2003047,"('nist', '1109168')",149,3021457,4,0.784537863148,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2003047,"('nist', '1109168')",149,3021457,4,0.784537863148,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2003047,"('nist', '1153037')",149,3021457,7,0.540250598575,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2003047,"('nist', '1153037')",149,3021457,7,0.540250598575,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2003047,"('nist', '1109170')",149,3021457,4,0.835502037459,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2003047,"('nist', '1109170')",149,3021457,4,0.835502037459,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2003047,"('nist', '1153033')",149,3021457,6,0.789183845452,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2003047,"('nist', '1153033')",149,3021457,6,0.789183845452,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2003047,"('nist', '1153036')",149,3021457,7,0.730715849389,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2003047,"('nist', '1153036')",149,3021457,7,0.730715849389,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2003047,"('nist', '1109173')",149,3021457,4,0.623035684394,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2003047,"('nist', '1109173')",149,3021457,4,0.623035684394,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2003047,"('nist', '1109172')",149,3021457,4,0.692829541764,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2003047,"('nist', '1109172')",149,3021457,4,0.692829541764,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2003047,"('nist', '1153032')",149,3021457,5,0.789885747506,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2003047,"('nist', '1153032')",149,3021457,5,0.789885747506,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2003047,"('nist', '1109171')",149,3021457,4,0.820460348993,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2003047,"('nist', '1109171')",149,3021457,4,0.820460348993,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2003047,"('nist', '1109169')",149,3021457,4,0.812695194657,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2003047,"('nist', '1109169')",149,3021457,4,0.812695194657,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2003047,"('nist', '1153035')",149,3021457,6,0.815905191193,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2003047,"('nist', '1153035')",149,3021457,6,0.815905191193,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2238357,"('nist', '1153034')",149,3542747.5,6,0.813985328141,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2238357,"('nist', '1153034')",149,3542747.5,6,0.813985328141,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2238357,"('nist', '1109168')",149,3542747.5,4,0.74537156597,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2238357,"('nist', '1109168')",149,3542747.5,4,0.74537156597,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2238357,"('nist', '1153042')",149,3542747.5,3,0.57057414075,"/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",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2238357,"('nist', '1153042')",149,3542747.5,3,0.57057414075,"/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",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2238357,"('nist', '1153038')",149,3542747.5,7,0.505848633594,"/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",1153038,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",26,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2238357,"('nist', '1153038')",149,3542747.5,7,0.505848633594,"/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",1153038,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",26,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2238357,"('nist', '1153037')",149,3542747.5,7,0.697035999562,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2238357,"('nist', '1153037')",149,3542747.5,7,0.697035999562,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2238357,"('nist', '1109174')",149,3542747.5,4,0.611009352692,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2238357,"('nist', '1109174')",149,3542747.5,4,0.611009352692,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2238357,"('nist', '1109170')",149,3542747.5,4,0.787211474844,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2238357,"('nist', '1109170')",149,3542747.5,4,0.787211474844,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2238357,"('nist', '1153033')",149,3542747.5,6,0.776519417056,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2238357,"('nist', '1153033')",149,3542747.5,6,0.776519417056,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2238357,"('nist', '1153036')",149,3542747.5,7,0.780046346914,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2238357,"('nist', '1153036')",149,3542747.5,7,0.780046346914,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2238357,"('nist', '1109173')",149,3542747.5,4,0.720627848152,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2238357,"('nist', '1109173')",149,3542747.5,4,0.720627848152,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2238357,"('nist', '1109172')",149,3542747.5,4,0.784552264552,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2238357,"('nist', '1109172')",149,3542747.5,4,0.784552264552,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2238357,"('nist', '1153032')",149,3542747.5,5,0.75897753745,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2238357,"('nist', '1153032')",149,3542747.5,5,0.75897753745,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2238357,"('nist', '1109171')",149,3542747.5,4,0.81098526878,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2238357,"('nist', '1109171')",149,3542747.5,4,0.81098526878,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2238357,"('nist', '1109169')",149,3542747.5,4,0.771502603222,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2238357,"('nist', '1109169')",149,3542747.5,4,0.771502603222,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2238357,"('nist', '1153035')",149,3542747.5,6,0.787350753145,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2238357,"('nist', '1153035')",149,3542747.5,6,0.787350753145,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2238357,"('nist', '1109175')",149,3542747.5,4,0.504954605303,"/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",1109175,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2238357,"('nist', '1109175')",149,3542747.5,4,0.504954605303,"/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",1109175,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.451126,"('nist', '1153034')",149,3916116.75,6,0.766512220817,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.451126,"('nist', '1153034')",149,3916116.75,6,0.766512220817,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.451126,"('nist', '1109168')",149,3916116.75,4,0.714971360775,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.451126,"('nist', '1109168')",149,3916116.75,4,0.714971360775,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.451126,"('nist', '1153042')",149,3916116.75,3,0.566462467079,"/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",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.451126,"('nist', '1153042')",149,3916116.75,3,0.566462467079,"/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",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.451126,"('nist', '1153037')",149,3916116.75,7,0.653745910125,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.451126,"('nist', '1153037')",149,3916116.75,7,0.653745910125,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.451126,"('nist', '1109174')",149,3916116.75,4,0.585812880961,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.451126,"('nist', '1109174')",149,3916116.75,4,0.585812880961,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.451126,"('nist', '1109170')",149,3916116.75,4,0.764578037935,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.451126,"('nist', '1109170')",149,3916116.75,4,0.764578037935,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.451126,"('nist', '1153033')",149,3916116.75,6,0.721800559389,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.451126,"('nist', '1153033')",149,3916116.75,6,0.721800559389,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.451126,"('nist', '1153036')",149,3916116.75,7,0.758479837075,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.451126,"('nist', '1153036')",149,3916116.75,7,0.758479837075,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.451126,"('nist', '1109173')",149,3916116.75,4,0.690813934708,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.451126,"('nist', '1109173')",149,3916116.75,4,0.690813934708,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.451126,"('nist', '1109172')",149,3916116.75,4,0.757763513975,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.451126,"('nist', '1109172')",149,3916116.75,4,0.757763513975,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.451126,"('nist', '1153032')",149,3916116.75,5,0.730405668255,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.451126,"('nist', '1153032')",149,3916116.75,5,0.730405668255,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.451126,"('nist', '1109171')",149,3916116.75,4,0.818543754694,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.451126,"('nist', '1109171')",149,3916116.75,4,0.818543754694,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.451126,"('nist', '1109169')",149,3916116.75,4,0.74320836516,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.451126,"('nist', '1109169')",149,3916116.75,4,0.74320836516,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.451126,"('nist', '1153035')",149,3916116.75,6,0.755762299948,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.451126,"('nist', '1153035')",149,3916116.75,6,0.755762299948,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4523974,"('nist', '1153034')",149,4309667,6,0.795157965495,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4523974,"('nist', '1153034')",149,4309667,6,0.795157965495,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4523974,"('nist', '1109168')",149,4309667,4,0.823791037854,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4523974,"('nist', '1109168')",149,4309667,4,0.823791037854,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4523974,"('nist', '1153037')",149,4309667,7,0.515138707048,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4523974,"('nist', '1153037')",149,4309667,7,0.515138707048,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4523974,"('nist', '1109170')",149,4309667,4,0.849685502341,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4523974,"('nist', '1109170')",149,4309667,4,0.849685502341,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4523974,"('nist', '1153033')",149,4309667,6,0.796456030078,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4523974,"('nist', '1153033')",149,4309667,6,0.796456030078,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4523974,"('nist', '1153036')",149,4309667,7,0.711419086384,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4523974,"('nist', '1153036')",149,4309667,7,0.711419086384,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4523974,"('nist', '1109173')",149,4309667,4,0.617519305869,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4523974,"('nist', '1109173')",149,4309667,4,0.617519305869,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4523974,"('nist', '1109172')",149,4309667,4,0.679740320965,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4523974,"('nist', '1109172')",149,4309667,4,0.679740320965,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4523974,"('nist', '1153032')",149,4309667,5,0.79091616376,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4523974,"('nist', '1153032')",149,4309667,5,0.79091616376,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4523974,"('nist', '1109171')",149,4309667,4,0.817054427314,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4523974,"('nist', '1109171')",149,4309667,4,0.817054427314,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4523974,"('nist', '1109169')",149,4309667,4,0.857241390408,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4523974,"('nist', '1109169')",149,4309667,4,0.857241390408,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4523974,"('nist', '1153035')",149,4309667,6,0.821578341616,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4523974,"('nist', '1153035')",149,4309667,6,0.821578341616,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1831256,"('nist', '1153034')",149,2947691.25,6,0.821703012336,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1831256,"('nist', '1153034')",149,2947691.25,6,0.821703012336,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1831256,"('nist', '1109168')",149,2947691.25,4,0.812936945322,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1831256,"('nist', '1109168')",149,2947691.25,4,0.812936945322,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1831256,"('nist', '1153037')",149,2947691.25,6,0.549934840632,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1831256,"('nist', '1153037')",149,2947691.25,6,0.549934840632,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1831256,"('nist', '1109170')",149,2947691.25,4,0.849242936108,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1831256,"('nist', '1109170')",149,2947691.25,4,0.849242936108,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1831256,"('nist', '1153033')",149,2947691.25,6,0.824141599514,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1831256,"('nist', '1153033')",149,2947691.25,6,0.824141599514,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1831256,"('nist', '1153036')",149,2947691.25,6,0.748219693383,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1831256,"('nist', '1153036')",149,2947691.25,6,0.748219693383,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1831256,"('nist', '1109173')",149,2947691.25,4,0.631466102636,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1831256,"('nist', '1109173')",149,2947691.25,4,0.631466102636,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1831256,"('nist', '1109172')",149,2947691.25,4,0.702834203172,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1831256,"('nist', '1109172')",149,2947691.25,4,0.702834203172,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1831256,"('nist', '1153032')",149,2947691.25,5,0.810574740972,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1831256,"('nist', '1153032')",149,2947691.25,5,0.810574740972,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1831256,"('nist', '1109171')",149,2947691.25,4,0.832191455896,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1831256,"('nist', '1109171')",149,2947691.25,4,0.832191455896,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1831256,"('nist', '1109169')",149,2947691.25,4,0.842385823189,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1831256,"('nist', '1109169')",149,2947691.25,4,0.842385823189,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1831256,"('nist', '1153035')",149,2947691.25,6,0.84050905613,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1831256,"('nist', '1153035')",149,2947691.25,6,0.84050905613,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1847502,"('nist', '1153034')",149,7588869.5,6,0.846871722925,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1847502,"('nist', '1153034')",149,7588869.5,6,0.846871722925,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1847502,"('nist', '1109168')",149,7588869.5,4,0.821585224551,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1847502,"('nist', '1153037')",149,7588869.5,7,0.543020317637,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1847502,"('nist', '1153037')",149,7588869.5,7,0.543020317637,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1847502,"('nist', '1109174')",149,7588869.5,4,0.501530166249,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1847502,"('nist', '1109174')",149,7588869.5,4,0.501530166249,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1847502,"('nist', '1109170')",149,7588869.5,4,0.867599183314,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1847502,"('nist', '1109170')",149,7588869.5,4,0.867599183314,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1847502,"('nist', '1153033')",149,7588869.5,6,0.853297805595,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1847502,"('nist', '1153033')",149,7588869.5,6,0.853297805595,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1847502,"('nist', '1153036')",149,7588869.5,7,0.731591292284,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1847502,"('nist', '1109173')",149,7588869.5,4,0.651650463822,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1847502,"('nist', '1109172')",149,7588869.5,4,0.719636795539,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1847502,"('nist', '1153032')",149,7588869.5,5,0.81207567769,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1847502,"('nist', '1109171')",149,7588869.5,4,0.850437214036,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1847502,"('nist', '1109169')",149,7588869.5,4,0.851076634993,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1847502,"('nist', '1109169')",149,7588869.5,4,0.851076634993,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1847502,"('nist', '1153035')",149,7588869.5,6,0.872947961393,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1847502,"('nist', '1153035')",149,7588869.5,6,0.872947961393,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19087,"('nist', '1153034')",149,7214223.5,6,0.795050826888,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19087,"('nist', '1153034')",149,7214223.5,6,0.795050826888,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19087,"('nist', '1109168')",149,7214223.5,4,0.738270301975,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19087,"('nist', '1109168')",149,7214223.5,4,0.738270301975,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19087,"('nist', '1153042')",149,7214223.5,3,0.566142317158,"/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",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19087,"('nist', '1153042')",149,7214223.5,3,0.566142317158,"/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",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19087,"('nist', '1153037')",149,7214223.5,7,0.682775833833,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.19087,"('nist', '1109174')",149,7214223.5,4,0.601126067375,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19087,"('nist', '1109174')",149,7214223.5,4,0.601126067375,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19087,"('nist', '1109170')",149,7214223.5,4,0.786348700297,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19087,"('nist', '1109170')",149,7214223.5,4,0.786348700297,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19087,"('nist', '1153033')",149,7214223.5,6,0.76206480891,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19087,"('nist', '1153033')",149,7214223.5,6,0.76206480891,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19087,"('nist', '1153036')",149,7214223.5,7,0.790556394031,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19087,"('nist', '1153036')",149,7214223.5,7,0.790556394031,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19087,"('nist', '1109173')",149,7214223.5,4,0.709343430157,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19087,"('nist', '1109173')",149,7214223.5,4,0.709343430157,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19087,"('nist', '1109172')",149,7214223.5,4,0.772936242719,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19087,"('nist', '1109172')",149,7214223.5,4,0.772936242719,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19087,"('nist', '1153032')",149,7214223.5,5,0.759344259863,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.19087,"('nist', '1109171')",149,7214223.5,4,0.830317018843,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19087,"('nist', '1109171')",149,7214223.5,4,0.830317018843,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19087,"('nist', '1109169')",149,7214223.5,4,0.766527019724,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19087,"('nist', '1109169')",149,7214223.5,4,0.766527019724,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19087,"('nist', '1153035')",149,7214223.5,6,0.801700457952,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19087,"('nist', '1153035')",149,7214223.5,6,0.801700457952,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[2.8614659,"('nist', '1153034')",149,1163328.375,4,0.587786780303,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[2.8614659,"('nist', '1153034')",149,1163328.375,4,0.587786780303,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[2.8614659,"('nist', '1109168')",149,1163328.375,4,0.50505870197,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[2.8614659,"('nist', '1109170')",149,1163328.375,4,0.526500577639,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[2.8614659,"('nist', '1153033')",149,1163328.375,4,0.547357852486,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[2.8614659,"('nist', '1153033')",149,1163328.375,4,0.547357852486,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[2.8614659,"('nist', '1153032')",149,1163328.375,4,0.521457079591,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[2.8614659,"('nist', '1153032')",149,1163328.375,4,0.521457079591,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[2.8614659,"('nist', '1109171')",149,1163328.375,4,0.521329847251,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[2.8614659,"('nist', '1109171')",149,1163328.375,4,0.521329847251,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[2.8614659,"('nist', '1109169')",149,1163328.375,4,0.520945089399,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[2.8614659,"('nist', '1109169')",149,1163328.375,4,0.520945089399,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[2.8614659,"('nist', '1153035')",149,1163328.375,4,0.546991986105,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[2.8614659,"('nist', '1153035')",149,1163328.375,4,0.546991986105,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7048206,"('nist', '1153034')",149,1077827.5,4,0.818445362315,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7048206,"('nist', '1153034')",149,1077827.5,4,0.818445362315,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7048206,"('nist', '1109168')",149,1077827.5,4,0.732266698,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7048206,"('nist', '1109168')",149,1077827.5,4,0.732266698,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7048206,"('nist', '1153037')",149,1077827.5,4,0.505484301574,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7048206,"('nist', '1153037')",149,1077827.5,4,0.505484301574,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7048206,"('nist', '1109170')",149,1077827.5,4,0.784498357857,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7048206,"('nist', '1109170')",149,1077827.5,4,0.784498357857,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7048206,"('nist', '1153033')",149,1077827.5,4,0.792940230748,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7048206,"('nist', '1153033')",149,1077827.5,4,0.792940230748,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7048206,"('nist', '1153036')",149,1077827.5,4,0.670768291533,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7048206,"('nist', '1153036')",149,1077827.5,4,0.670768291533,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7048206,"('nist', '1109173')",149,1077827.5,4,0.547325043078,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7048206,"('nist', '1109173')",149,1077827.5,4,0.547325043078,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7048206,"('nist', '1109172')",149,1077827.5,4,0.617740906981,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7048206,"('nist', '1109172')",149,1077827.5,4,0.617740906981,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7048206,"('nist', '1153032')",149,1077827.5,4,0.763415494332,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7048206,"('nist', '1153032')",149,1077827.5,4,0.763415494332,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7048206,"('nist', '1109171')",149,1077827.5,4,0.755249141824,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7048206,"('nist', '1109171')",149,1077827.5,4,0.755249141824,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7048206,"('nist', '1109169')",149,1077827.5,4,0.762364366819,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7048206,"('nist', '1109169')",149,1077827.5,4,0.762364366819,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7048206,"('nist', '1153035')",149,1077827.5,4,0.807672438946,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7048206,"('nist', '1153035')",149,1077827.5,4,0.807672438946,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[6.070561,"('nist', '1153034')",149,1486354.125,5,0.808814587239,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[6.070561,"('nist', '1153034')",149,1486354.125,5,0.808814587239,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[6.070561,"('nist', '1109168')",149,1486354.125,4,0.765229615217,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[6.070561,"('nist', '1109168')",149,1486354.125,4,0.765229615217,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[6.070561,"('nist', '1153037')",149,1486354.125,5,0.540445959631,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[6.070561,"('nist', '1153037')",149,1486354.125,5,0.540445959631,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[6.070561,"('nist', '1109170')",149,1486354.125,4,0.833631027171,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[6.070561,"('nist', '1109170')",149,1486354.125,4,0.833631027171,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[6.070561,"('nist', '1153033')",149,1486354.125,5,0.762079437022,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[6.070561,"('nist', '1153033')",149,1486354.125,5,0.762079437022,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[6.070561,"('nist', '1153036')",149,1486354.125,5,0.749147207639,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[6.070561,"('nist', '1153036')",149,1486354.125,5,0.749147207639,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[6.070561,"('nist', '1109173')",149,1486354.125,4,0.586061168807,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[6.070561,"('nist', '1109173')",149,1486354.125,4,0.586061168807,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[6.070561,"('nist', '1109172')",149,1486354.125,4,0.655032926336,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[6.070561,"('nist', '1109172')",149,1486354.125,4,0.655032926336,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[6.070561,"('nist', '1153032')",149,1486354.125,4,0.771993434533,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[6.070561,"('nist', '1153032')",149,1486354.125,4,0.771993434533,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[6.070561,"('nist', '1109171')",149,1486354.125,4,0.804569976583,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[6.070561,"('nist', '1109171')",149,1486354.125,4,0.804569976583,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[6.070561,"('nist', '1109169')",149,1486354.125,4,0.796660023647,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[6.070561,"('nist', '1109169')",149,1486354.125,4,0.796660023647,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[6.070561,"('nist', '1153035')",149,1486354.125,5,0.830601228435,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[6.070561,"('nist', '1153035')",149,1486354.125,5,0.830601228435,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4269668,"('nist', '1153034')",149,28582954,6,0.73990674238,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4269668,"('nist', '1153034')",149,28582954,6,0.73990674238,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4269668,"('nist', '1109168')",149,28582954,4,0.765750931232,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4269668,"('nist', '1109168')",149,28582954,4,0.765750931232,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4269668,"('nist', '1153037')",149,28582954,7,0.513491528651,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4269668,"('nist', '1153037')",149,28582954,7,0.513491528651,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4269668,"('nist', '1109170')",149,28582954,4,0.837370388971,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4269668,"('nist', '1109170')",149,28582954,4,0.837370388971,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4269668,"('nist', '1153033')",149,28582954,6,0.750718266074,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4269668,"('nist', '1153033')",149,28582954,6,0.750718266074,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4269668,"('nist', '1153036')",149,28582954,7,0.710404842884,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4269668,"('nist', '1153036')",149,28582954,7,0.710404842884,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4269668,"('nist', '1109173')",149,28582954,4,0.589293930776,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4269668,"('nist', '1109173')",149,28582954,4,0.589293930776,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4269668,"('nist', '1109172')",149,28582954,4,0.651390485206,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4269668,"('nist', '1109172')",149,28582954,4,0.651390485206,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4269668,"('nist', '1153032')",149,28582954,5,0.749072843654,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4269668,"('nist', '1153032')",149,28582954,5,0.749072843654,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4269668,"('nist', '1109171')",149,28582954,4,0.801184747788,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4269668,"('nist', '1109171')",149,28582954,4,0.801184747788,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4269668,"('nist', '1109169')",149,28582954,4,0.797679061516,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4269668,"('nist', '1109169')",149,28582954,4,0.797679061516,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4269668,"('nist', '1153035')",149,28582954,6,0.784924438162,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4269668,"('nist', '1153035')",149,28582954,6,0.784924438162,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6810996,"('nist', '1153034')",149,1570702.875,6,0.773111789737,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6810996,"('nist', '1153034')",149,1570702.875,6,0.773111789737,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6810996,"('nist', '1109168')",149,1570702.875,4,0.696382426592,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6810996,"('nist', '1109168')",149,1570702.875,4,0.696382426592,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6810996,"('nist', '1153042')",149,1570702.875,3,0.570424566087,"/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",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6810996,"('nist', '1153042')",149,1570702.875,3,0.570424566087,"/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",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6810996,"('nist', '1153037')",149,1570702.875,7,0.668086014129,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6810996,"('nist', '1153037')",149,1570702.875,7,0.668086014129,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6810996,"('nist', '1109174')",149,1570702.875,4,0.597813173371,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6810996,"('nist', '1109174')",149,1570702.875,4,0.597813173371,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6810996,"('nist', '1109170')",149,1570702.875,4,0.737974939744,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6810996,"('nist', '1109170')",149,1570702.875,4,0.737974939744,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6810996,"('nist', '1153033')",149,1570702.875,6,0.727633494308,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6810996,"('nist', '1153033')",149,1570702.875,6,0.727633494308,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6810996,"('nist', '1153036')",149,1570702.875,7,0.754059746891,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.6810996,"('nist', '1109173')",149,1570702.875,4,0.699243634179,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6810996,"('nist', '1109173')",149,1570702.875,4,0.699243634179,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6810996,"('nist', '1109172')",149,1570702.875,4,0.757902205903,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6810996,"('nist', '1109172')",149,1570702.875,4,0.757902205903,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6810996,"('nist', '1153032')",149,1570702.875,5,0.709701394205,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6810996,"('nist', '1153032')",149,1570702.875,5,0.709701394205,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6810996,"('nist', '1109171')",149,1570702.875,4,0.763603059778,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6810996,"('nist', '1109171')",149,1570702.875,4,0.763603059778,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6810996,"('nist', '1109169')",149,1570702.875,4,0.721674760705,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6810996,"('nist', '1109169')",149,1570702.875,4,0.721674760705,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6810996,"('nist', '1153035')",149,1570702.875,6,0.75111225828,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6810996,"('nist', '1153035')",149,1570702.875,6,0.75111225828,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4296006,"('nist', '1153034')",149,60885052,6,0.752885749798,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4296006,"('nist', '1153034')",149,60885052,6,0.752885749798,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4296006,"('nist', '1109168')",149,60885052,4,0.70290585043,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4296006,"('nist', '1109168')",149,60885052,4,0.70290585043,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4296006,"('nist', '1153042')",149,60885052,3,0.573781200715,"/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",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4296006,"('nist', '1153042')",149,60885052,3,0.573781200715,"/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",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4296006,"('nist', '1153037')",149,60885052,7,0.673251892855,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4296006,"('nist', '1153037')",149,60885052,7,0.673251892855,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4296006,"('nist', '1109174')",149,60885052,4,0.590481744631,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4296006,"('nist', '1109174')",149,60885052,4,0.590481744631,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4296006,"('nist', '1109170')",149,60885052,4,0.752489634877,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4296006,"('nist', '1109170')",149,60885052,4,0.752489634877,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4296006,"('nist', '1153033')",149,60885052,6,0.709232943066,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4296006,"('nist', '1153033')",149,60885052,6,0.709232943066,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4296006,"('nist', '1153036')",149,60885052,7,0.73666766998,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4296006,"('nist', '1153036')",149,60885052,7,0.73666766998,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4296006,"('nist', '1109173')",149,60885052,4,0.6913300363,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4296006,"('nist', '1109173')",149,60885052,4,0.6913300363,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4296006,"('nist', '1109172')",149,60885052,4,0.758015380243,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4296006,"('nist', '1109172')",149,60885052,4,0.758015380243,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4296006,"('nist', '1153032')",149,60885052,5,0.715856285969,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4296006,"('nist', '1153032')",149,60885052,5,0.715856285969,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4296006,"('nist', '1109171')",149,60885052,4,0.807880558324,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4296006,"('nist', '1109171')",149,60885052,4,0.807880558324,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4296006,"('nist', '1109169')",149,60885052,4,0.73112504755,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4296006,"('nist', '1109169')",149,60885052,4,0.73112504755,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4296006,"('nist', '1153035')",149,60885052,6,0.749344275753,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4296006,"('nist', '1153035')",149,60885052,6,0.749344275753,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[2.6680549,"('nist', '1153034')",149,1062679.5,4,0.505653885894,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[2.6680549,"('nist', '1153034')",149,1062679.5,4,0.505653885894,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[2.8451465,"('nist', '1153034')",149,970861.9375,3,0.511316705988,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[2.8451465,"('nist', '1153034')",149,970861.9375,3,0.511316705988,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[2.8451465,"('nist', '1109170')",149,970861.9375,3,0.515335732698,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[2.8451465,"('nist', '1109170')",149,970861.9375,3,0.515335732698,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[2.8451465,"('nist', '1153035')",149,970861.9375,3,0.521631407222,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.0220492,"('nist', '1109168')",149,1003290.375,4,0.513916498092,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.0220492,"('nist', '1153033')",149,1003290.375,4,0.547250284408,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.0220492,"('nist', '1153033')",149,1003290.375,4,0.547250284408,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.0220492,"('nist', '1153032')",149,1003290.375,4,0.525644174614,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.0220492,"('nist', '1153032')",149,1003290.375,4,0.525644174614,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.0220492,"('nist', '1109171')",149,1003290.375,4,0.534336733504,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.0220492,"('nist', '1153035')",149,1003290.375,4,0.572550963729,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.0220492,"('nist', '1153035')",149,1003290.375,4,0.572550963729,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
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[3.214558,"('nist', '1153034')",149,1930698.625,5,0.513636559726,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.214558,"('nist', '1109170')",149,1930698.625,4,0.505750550898,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.214558,"('nist', '1153033')",149,1930698.625,5,0.523395042962,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.214558,"('nist', '1153032')",149,1930698.625,5,0.502053497357,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.214558,"('nist', '1153032')",149,1930698.625,5,0.502053497357,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.214558,"('nist', '1109169')",149,1930698.625,4,0.502690475136,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.214558,"('nist', '1153035')",149,1930698.625,5,0.508167145442,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.214558,"('nist', '1153035')",149,1930698.625,5,0.508167145442,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.3910271,"('nist', '1153034')",149,910051.8125,5,0.599835614157,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.3910271,"('nist', '1109168')",149,910051.8125,4,0.560945362936,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.3910271,"('nist', '1109170')",149,910051.8125,4,0.602938811722,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.3910271,"('nist', '1153033')",149,910051.8125,5,0.601120925113,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.3910271,"('nist', '1153033')",149,910051.8125,5,0.601120925113,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.3910271,"('nist', '1153036')",149,910051.8125,5,0.518262085903,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.3910271,"('nist', '1153036')",149,910051.8125,5,0.518262085903,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.3910271,"('nist', '1153032')",149,910051.8125,5,0.583194233316,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.3910271,"('nist', '1153032')",149,910051.8125,5,0.583194233316,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.3910271,"('nist', '1109171')",149,910051.8125,4,0.587745291336,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.3910271,"('nist', '1109171')",149,910051.8125,4,0.587745291336,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.3910271,"('nist', '1109169')",149,910051.8125,4,0.582316251939,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.3910271,"('nist', '1109169')",149,910051.8125,4,0.582316251939,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.3910271,"('nist', '1153035')",149,910051.8125,5,0.596602758093,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.3910271,"('nist', '1153035')",149,910051.8125,5,0.596602758093,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.6347713,"('nist', '1153034')",149,918576.3125,5,0.638597207503,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.6347713,"('nist', '1153034')",149,918576.3125,5,0.638597207503,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.6347713,"('nist', '1109168')",149,918576.3125,4,0.598806262834,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.6347713,"('nist', '1109168')",149,918576.3125,4,0.598806262834,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.6347713,"('nist', '1109170')",149,918576.3125,4,0.642905872744,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.6347713,"('nist', '1109170')",149,918576.3125,4,0.642905872744,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.6347713,"('nist', '1153033')",149,918576.3125,5,0.644488302424,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.6347713,"('nist', '1153033')",149,918576.3125,5,0.644488302424,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.6347713,"('nist', '1153036')",149,918576.3125,5,0.551772251624,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.6347713,"('nist', '1153036')",149,918576.3125,5,0.551772251624,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.6347713,"('nist', '1109172')",149,918576.3125,4,0.518309620989,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.6347713,"('nist', '1109172')",149,918576.3125,4,0.518309620989,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.6347713,"('nist', '1153032')",149,918576.3125,5,0.621207566066,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.6347713,"('nist', '1153032')",149,918576.3125,5,0.621207566066,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.6347713,"('nist', '1109171')",149,918576.3125,4,0.62541601099,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.6347713,"('nist', '1109169')",149,918576.3125,4,0.621754804572,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.6347713,"('nist', '1109169')",149,918576.3125,4,0.621754804572,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.6347713,"('nist', '1153035')",149,918576.3125,5,0.6372463681,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.6347713,"('nist', '1153035')",149,918576.3125,5,0.6372463681,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.810763,"('nist', '1153034')",149,1032929.75,5,0.67789212246,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.810763,"('nist', '1153034')",149,1032929.75,5,0.67789212246,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.810763,"('nist', '1109168')",149,1032929.75,4,0.651220295156,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.810763,"('nist', '1109170')",149,1032929.75,4,0.670660229754,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.810763,"('nist', '1109170')",149,1032929.75,4,0.670660229754,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.810763,"('nist', '1153033')",149,1032929.75,5,0.671492210271,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.810763,"('nist', '1153033')",149,1032929.75,5,0.671492210271,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.810763,"('nist', '1153036')",149,1032929.75,5,0.584687652005,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.810763,"('nist', '1153036')",149,1032929.75,5,0.584687652005,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.810763,"('nist', '1109172')",149,1032929.75,4,0.546130891351,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.810763,"('nist', '1109172')",149,1032929.75,4,0.546130891351,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.810763,"('nist', '1153032')",149,1032929.75,5,0.660239944146,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.810763,"('nist', '1153032')",149,1032929.75,5,0.660239944146,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.810763,"('nist', '1109171')",149,1032929.75,4,0.65390248855,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.810763,"('nist', '1109169')",149,1032929.75,4,0.672719951207,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.810763,"('nist', '1153035')",149,1032929.75,5,0.665551789795,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.3195458,"('nist', '1153034')",149,974201.0625,4,0.762590508955,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.3195458,"('nist', '1109168')",149,974201.0625,4,0.700935380438,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.3195458,"('nist', '1109170')",149,974201.0625,4,0.742998480993,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.3195458,"('nist', '1153033')",149,974201.0625,4,0.744716801861,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.3195458,"('nist', '1153036')",149,974201.0625,4,0.629850519477,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.3195458,"('nist', '1109173')",149,974201.0625,4,0.515388283484,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.3195458,"('nist', '1153032')",149,974201.0625,4,0.718182257233,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.3195458,"('nist', '1153032')",149,974201.0625,4,0.718182257233,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.3195458,"('nist', '1109171')",149,974201.0625,4,0.706899321481,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.3195458,"('nist', '1109169')",149,974201.0625,4,0.727662486625,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.3195458,"('nist', '1109169')",149,974201.0625,4,0.727662486625,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.3195458,"('nist', '1153035')",149,974201.0625,4,0.747730285197,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.3195458,"('nist', '1153035')",149,974201.0625,4,0.747730285197,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.5537783,"('nist', '1153034')",149,891583.5625,4,0.758339350039,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.5537783,"('nist', '1153034')",149,891583.5625,4,0.758339350039,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.5537783,"('nist', '1109168')",149,891583.5625,3,0.703119850339,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.5537783,"('nist', '1109170')",149,891583.5625,3,0.729669397073,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.5537783,"('nist', '1153033')",149,891583.5625,4,0.746301911634,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.5537783,"('nist', '1153033')",149,891583.5625,4,0.746301911634,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.5537783,"('nist', '1153036')",149,891583.5625,4,0.616729492689,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.5537783,"('nist', '1153036')",149,891583.5625,4,0.616729492689,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.5537783,"('nist', '1109173')",149,891583.5625,3,0.518980816516,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.5537783,"('nist', '1109172')",149,891583.5625,3,0.595127666459,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.5537783,"('nist', '1153032')",149,891583.5625,4,0.715037987174,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.5537783,"('nist', '1153032')",149,891583.5625,4,0.715037987174,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.5537783,"('nist', '1109171')",149,891583.5625,3,0.731924081433,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.5537783,"('nist', '1109171')",149,891583.5625,3,0.731924081433,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.5537783,"('nist', '1109169')",149,891583.5625,3,0.722729949667,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.5537783,"('nist', '1109169')",149,891583.5625,3,0.722729949667,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.5537783,"('nist', '1153035')",149,891583.5625,4,0.719238310776,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.5537783,"('nist', '1153035')",149,891583.5625,4,0.719238310776,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7957029,"('nist', '1153034')",149,970809.5,4,0.807319833845,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7957029,"('nist', '1153034')",149,970809.5,4,0.807319833845,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7957029,"('nist', '1109168')",149,970809.5,4,0.730512566608,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7957029,"('nist', '1109168')",149,970809.5,4,0.730512566608,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7957029,"('nist', '1109170')",149,970809.5,4,0.781457988172,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7957029,"('nist', '1109170')",149,970809.5,4,0.781457988172,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7957029,"('nist', '1153033')",149,970809.5,4,0.773947840047,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7957029,"('nist', '1153033')",149,970809.5,4,0.773947840047,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7957029,"('nist', '1153036')",149,970809.5,4,0.678388242331,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7957029,"('nist', '1153036')",149,970809.5,4,0.678388242331,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7957029,"('nist', '1109173')",149,970809.5,4,0.558047328942,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.7957029,"('nist', '1109172')",149,970809.5,4,0.627895367784,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7957029,"('nist', '1109172')",149,970809.5,4,0.627895367784,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7957029,"('nist', '1153032')",149,970809.5,4,0.748081129825,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7957029,"('nist', '1153032')",149,970809.5,4,0.748081129825,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7957029,"('nist', '1109171')",149,970809.5,4,0.755163418219,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.7957029,"('nist', '1109169')",149,970809.5,4,0.757677494137,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7957029,"('nist', '1109169')",149,970809.5,4,0.757677494137,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.7957029,"('nist', '1153035')",149,970809.5,4,0.797546093885,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.7957029,"('nist', '1153035')",149,970809.5,4,0.797546093885,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2127104,"('nist', '1153034')",149,1022214.6875,5,0.797553577406,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2127104,"('nist', '1153034')",149,1022214.6875,5,0.797553577406,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2127104,"('nist', '1109168')",149,1022214.6875,4,0.778974550569,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2127104,"('nist', '1109168')",149,1022214.6875,4,0.778974550569,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2127104,"('nist', '1109170')",149,1022214.6875,4,0.806384872131,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2127104,"('nist', '1109170')",149,1022214.6875,4,0.806384872131,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2127104,"('nist', '1153033')",149,1022214.6875,5,0.795085395781,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2127104,"('nist', '1153033')",149,1022214.6875,5,0.795085395781,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2127104,"('nist', '1153036')",149,1022214.6875,5,0.694343725137,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2127104,"('nist', '1153036')",149,1022214.6875,5,0.694343725137,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2127104,"('nist', '1109173')",149,1022214.6875,4,0.576162106671,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2127104,"('nist', '1109173')",149,1022214.6875,4,0.576162106671,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2127104,"('nist', '1109172')",149,1022214.6875,4,0.647677579162,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2127104,"('nist', '1109172')",149,1022214.6875,4,0.647677579162,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2127104,"('nist', '1153032')",149,1022214.6875,5,0.782987590289,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2127104,"('nist', '1153032')",149,1022214.6875,5,0.782987590289,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2127104,"('nist', '1109171')",149,1022214.6875,4,0.777029814982,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2127104,"('nist', '1109171')",149,1022214.6875,4,0.777029814982,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2127104,"('nist', '1109169')",149,1022214.6875,4,0.808664583442,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2127104,"('nist', '1109169')",149,1022214.6875,4,0.808664583442,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2127104,"('nist', '1153035')",149,1022214.6875,5,0.795952697393,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2127104,"('nist', '1153035')",149,1022214.6875,5,0.795952697393,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2063309,"('nist', '1153034')",149,1148842.75,6,0.736787857271,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2063309,"('nist', '1153034')",149,1148842.75,6,0.736787857271,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2063309,"('nist', '1109168')",149,1148842.75,4,0.674628039024,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2063309,"('nist', '1109168')",149,1148842.75,4,0.674628039024,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2063309,"('nist', '1153042')",149,1148842.75,3,0.519166239523,"/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","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2063309,"('nist', '1153042')",149,1148842.75,3,0.519166239523,"/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","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2063309,"('nist', '1153037')",149,1148842.75,6,0.61156811558,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2063309,"('nist', '1153037')",149,1148842.75,6,0.61156811558,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2063309,"('nist', '1109174')",149,1148842.75,4,0.541761089242,"/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","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2063309,"('nist', '1109174')",149,1148842.75,4,0.541761089242,"/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","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2063309,"('nist', '1109170')",149,1148842.75,4,0.709439337095,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2063309,"('nist', '1109170')",149,1148842.75,4,0.709439337095,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2063309,"('nist', '1153033')",149,1148842.75,6,0.683996539108,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2063309,"('nist', '1153033')",149,1148842.75,6,0.683996539108,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2063309,"('nist', '1153036')",149,1148842.75,6,0.718331851194,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2063309,"('nist', '1153036')",149,1148842.75,6,0.718331851194,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2063309,"('nist', '1109173')",149,1148842.75,4,0.639725086261,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2063309,"('nist', '1109173')",149,1148842.75,4,0.639725086261,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2063309,"('nist', '1109172')",149,1148842.75,4,0.699995519111,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.2063309,"('nist', '1153032')",149,1148842.75,5,0.683832791118,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2063309,"('nist', '1153032')",149,1148842.75,5,0.683832791118,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2063309,"('nist', '1109171')",149,1148842.75,4,0.730454536689,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2063309,"('nist', '1109171')",149,1148842.75,4,0.730454536689,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2063309,"('nist', '1109169')",149,1148842.75,4,0.696623044669,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2063309,"('nist', '1109169')",149,1148842.75,4,0.696623044669,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2063309,"('nist', '1153035')",149,1148842.75,6,0.707209718144,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2063309,"('nist', '1153035')",149,1148842.75,6,0.707209718144,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4634389,"('nist', '1153034')",149,551586.25,5,0.6437758447,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4634389,"('nist', '1153034')",149,551586.25,5,0.6437758447,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4634389,"('nist', '1109168')",149,551586.25,4,0.632846507021,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4634389,"('nist', '1109168')",149,551586.25,4,0.632846507021,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4634389,"('nist', '1153042')",149,551586.25,3,0.500074674751,"/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","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4634389,"('nist', '1153042')",149,551586.25,3,0.500074674751,"/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","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4634389,"('nist', '1153037')",149,551586.25,5,0.595417057696,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4634389,"('nist', '1153037')",149,551586.25,5,0.595417057696,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4634389,"('nist', '1109174')",149,551586.25,4,0.518542250784,"/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","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4634389,"('nist', '1109174')",149,551586.25,4,0.518542250784,"/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","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4634389,"('nist', '1109170')",149,551586.25,4,0.680813500287,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4634389,"('nist', '1109170')",149,551586.25,4,0.680813500287,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4634389,"('nist', '1153033')",149,551586.25,5,0.608781225827,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4634389,"('nist', '1153033')",149,551586.25,5,0.608781225827,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4634389,"('nist', '1153036')",149,551586.25,5,0.734435678183,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4634389,"('nist', '1153036')",149,551586.25,5,0.734435678183,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4634389,"('nist', '1109173')",149,551586.25,4,0.603009765454,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4634389,"('nist', '1109173')",149,551586.25,4,0.603009765454,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4634389,"('nist', '1109172')",149,551586.25,4,0.667778985474,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4634389,"('nist', '1109172')",149,551586.25,4,0.667778985474,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4634389,"('nist', '1153032')",149,551586.25,4,0.617446551639,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4634389,"('nist', '1153032')",149,551586.25,4,0.617446551639,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4634389,"('nist', '1109171')",149,551586.25,4,0.74840516515,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4634389,"('nist', '1109171')",149,551586.25,4,0.74840516515,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4634389,"('nist', '1109169')",149,551586.25,4,0.659534156284,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4634389,"('nist', '1109169')",149,551586.25,4,0.659534156284,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4634389,"('nist', '1153035')",149,551586.25,5,0.694815969397,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4634389,"('nist', '1153035')",149,551586.25,5,0.694815969397,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1809345,"('nist', '1153034')",149,5716270.5,6,0.813470379417,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1809345,"('nist', '1153034')",149,5716270.5,6,0.813470379417,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1809345,"('nist', '1109168')",149,5716270.5,4,0.829629511946,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1809345,"('nist', '1109168')",149,5716270.5,4,0.829629511946,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1809345,"('nist', '1153037')",149,5716270.5,7,0.541456585663,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1809345,"('nist', '1109174')",149,5716270.5,4,0.504023913436,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1809345,"('nist', '1109174')",149,5716270.5,4,0.504023913436,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1809345,"('nist', '1109170')",149,5716270.5,4,0.869032456996,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1809345,"('nist', '1109170')",149,5716270.5,4,0.869032456996,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1809345,"('nist', '1153033')",149,5716270.5,6,0.80973195491,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1809345,"('nist', '1153033')",149,5716270.5,6,0.80973195491,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1809345,"('nist', '1153036')",149,5716270.5,7,0.743212086895,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1809345,"('nist', '1153036')",149,5716270.5,7,0.743212086895,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1809345,"('nist', '1109173')",149,5716270.5,4,0.639184265061,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1809345,"('nist', '1109173')",149,5716270.5,4,0.639184265061,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1809345,"('nist', '1109172')",149,5716270.5,4,0.714436918868,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1809345,"('nist', '1109172')",149,5716270.5,4,0.714436918868,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1809345,"('nist', '1153032')",149,5716270.5,5,0.840358235195,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1809345,"('nist', '1153032')",149,5716270.5,5,0.840358235195,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1809345,"('nist', '1109171')",149,5716270.5,4,0.846787819384,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1809345,"('nist', '1109171')",149,5716270.5,4,0.846787819384,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1809345,"('nist', '1109169')",149,5716270.5,4,0.859113105486,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1809345,"('nist', '1109169')",149,5716270.5,4,0.859113105486,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1809345,"('nist', '1153035')",149,5716270.5,6,0.827335723567,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1809345,"('nist', '1153035')",149,5716270.5,6,0.827335723567,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4169213,"('nist', '1153034')",149,19299002,6,0.681479934505,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4169213,"('nist', '1153034')",149,19299002,6,0.681479934505,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4169213,"('nist', '1109168')",149,19299002,4,0.766032260672,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4169213,"('nist', '1109168')",149,19299002,4,0.766032260672,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4169213,"('nist', '1153037')",149,19299002,7,0.515589284576,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4169213,"('nist', '1153037')",149,19299002,7,0.515589284576,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4169213,"('nist', '1109170')",149,19299002,4,0.832468012662,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4169213,"('nist', '1109170')",149,19299002,4,0.832468012662,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4169213,"('nist', '1153033')",149,19299002,6,0.724464537059,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4169213,"('nist', '1153033')",149,19299002,6,0.724464537059,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4169213,"('nist', '1153036')",149,19299002,7,0.679222466058,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4169213,"('nist', '1153036')",149,19299002,7,0.679222466058,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4169213,"('nist', '1109173')",149,19299002,4,0.57803048363,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4169213,"('nist', '1109173')",149,19299002,4,0.57803048363,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4169213,"('nist', '1109172')",149,19299002,4,0.641708471175,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4169213,"('nist', '1109172')",149,19299002,4,0.641708471175,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4169213,"('nist', '1153032')",149,19299002,5,0.786596734354,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4169213,"('nist', '1153032')",149,19299002,5,0.786596734354,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4169213,"('nist', '1109171')",149,19299002,4,0.790663542112,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4169213,"('nist', '1109171')",149,19299002,4,0.790663542112,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4169213,"('nist', '1109169')",149,19299002,4,0.798892927288,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4169213,"('nist', '1109169')",149,19299002,4,0.798892927288,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4169213,"('nist', '1153035')",149,19299002,6,0.76461882567,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4169213,"('nist', '1153035')",149,19299002,6,0.76461882567,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1823252,"('nist', '1153034')",149,5765568.5,6,0.801776458595,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1823252,"('nist', '1153034')",149,5765568.5,6,0.801776458595,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1823252,"('nist', '1109168')",149,5765568.5,4,0.743165562314,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1823252,"('nist', '1109168')",149,5765568.5,4,0.743165562314,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1823252,"('nist', '1153042')",149,5765568.5,3,0.576186245256,"/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",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1823252,"('nist', '1153042')",149,5765568.5,3,0.576186245256,"/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",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1823252,"('nist', '1153038')",149,5765568.5,7,0.509990855256,"/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",1153038,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",26,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1823252,"('nist', '1153038')",149,5765568.5,7,0.509990855256,"/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",1153038,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",26,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1823252,"('nist', '1153037')",149,5765568.5,7,0.700114933718,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1823252,"('nist', '1153037')",149,5765568.5,7,0.700114933718,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1823252,"('nist', '1109174')",149,5765568.5,4,0.606155166682,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1823252,"('nist', '1109174')",149,5765568.5,4,0.606155166682,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1823252,"('nist', '1109170')",149,5765568.5,4,0.792140095986,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1823252,"('nist', '1109170')",149,5765568.5,4,0.792140095986,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1823252,"('nist', '1153033')",149,5765568.5,6,0.766314104158,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1823252,"('nist', '1153033')",149,5765568.5,6,0.766314104158,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1823252,"('nist', '1153036')",149,5765568.5,7,0.785527852153,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1823252,"('nist', '1153036')",149,5765568.5,7,0.785527852153,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1823252,"('nist', '1109173')",149,5765568.5,4,0.717741129425,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1823252,"('nist', '1109173')",149,5765568.5,4,0.717741129425,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1823252,"('nist', '1109172')",149,5765568.5,4,0.782398615066,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1823252,"('nist', '1109172')",149,5765568.5,4,0.782398615066,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1823252,"('nist', '1153032')",149,5765568.5,5,0.76477166762,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1823252,"('nist', '1153032')",149,5765568.5,5,0.76477166762,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1823252,"('nist', '1109171')",149,5765568.5,4,0.835185014056,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1823252,"('nist', '1109171')",149,5765568.5,4,0.835185014056,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1823252,"('nist', '1109169')",149,5765568.5,4,0.771662712482,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1823252,"('nist', '1109169')",149,5765568.5,4,0.771662712482,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1823252,"('nist', '1153035')",149,5765568.5,6,0.803635962424,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1823252,"('nist', '1153035')",149,5765568.5,6,0.803635962424,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.423614,"('nist', '1153034')",149,37657100,6,0.711791129833,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.423614,"('nist', '1153034')",149,37657100,6,0.711791129833,"/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",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.423614,"('nist', '1109168')",149,37657100,4,0.703472848757,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.423614,"('nist', '1109168')",149,37657100,4,0.703472848757,"/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",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.423614,"('nist', '1153042')",149,37657100,3,0.567271590764,"/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",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.423614,"('nist', '1153042')",149,37657100,3,0.567271590764,"/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",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.423614,"('nist', '1153037')",149,37657100,7,0.669976132518,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.423614,"('nist', '1153037')",149,37657100,7,0.669976132518,"/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",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.423614,"('nist', '1109174')",149,37657100,4,0.58950202419,"/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",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[8.423614,"('nist', '1109170')",149,37657100,4,0.752837159836,"/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",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[8.423614,"('nist', '1153033')",149,37657100,6,0.672269676544,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.423614,"('nist', '1153033')",149,37657100,6,0.672269676544,"/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",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.423614,"('nist', '1153036')",149,37657100,7,0.732588673275,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.423614,"('nist', '1153036')",149,37657100,7,0.732588673275,"/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",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.423614,"('nist', '1109173')",149,37657100,4,0.688321714506,"/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",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[8.423614,"('nist', '1109172')",149,37657100,4,0.754922116337,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.423614,"('nist', '1109172')",149,37657100,4,0.754922116337,"/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",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.423614,"('nist', '1153032')",149,37657100,5,0.699694268021,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.423614,"('nist', '1153032')",149,37657100,5,0.699694268021,"/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",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.423614,"('nist', '1109171')",149,37657100,4,0.808395925389,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.423614,"('nist', '1109171')",149,37657100,4,0.808395925389,"/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",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.423614,"('nist', '1109169')",149,37657100,4,0.731814205371,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.423614,"('nist', '1109169')",149,37657100,4,0.731814205371,"/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",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.423614,"('nist', '1153035')",149,37657100,6,0.701040771155,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.423614,"('nist', '1153035')",149,37657100,6,0.701040771155,"/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",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2612474,"('nist', '1153034')",149,12430860,3,0.510931130038,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2612474,"('nist', '1153034')",149,12430860,3,0.510931130038,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1884417,"('nist', '1153034')",149,3327370.75,6,0.721982311744,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1884417,"('nist', '1153034')",149,3327370.75,6,0.721982311744,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1884417,"('nist', '1109168')",149,3327370.75,4,0.708600259102,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1884417,"('nist', '1109168')",149,3327370.75,4,0.708600259102,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1884417,"('nist', '1109170')",149,3327370.75,4,0.753157941106,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1884417,"('nist', '1153033')",149,3327370.75,6,0.728174402208,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1884417,"('nist', '1153033')",149,3327370.75,6,0.728174402208,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1884417,"('nist', '1153036')",149,3327370.75,7,0.663371380286,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1884417,"('nist', '1109173')",149,3327370.75,4,0.546360103454,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1884417,"('nist', '1109172')",149,3327370.75,4,0.612407355322,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1884417,"('nist', '1153032')",149,3327370.75,5,0.722280803796,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1884417,"('nist', '1153032')",149,3327370.75,5,0.722280803796,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1884417,"('nist', '1109171')",149,3327370.75,4,0.733951405546,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1884417,"('nist', '1109171')",149,3327370.75,4,0.733951405546,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1884417,"('nist', '1109169')",149,3327370.75,4,0.735171592138,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1884417,"('nist', '1109169')",149,3327370.75,4,0.735171592138,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1884417,"('nist', '1153035')",149,3327370.75,6,0.744892734107,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1884417,"('nist', '1153035')",149,3327370.75,6,0.744892734107,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19628,"('nist', '1153034')",149,2854111.5,6,0.729449338309,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19628,"('nist', '1153034')",149,2854111.5,6,0.729449338309,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19628,"('nist', '1109168')",149,2854111.5,4,0.655708315033,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19628,"('nist', '1109168')",149,2854111.5,4,0.655708315033,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19628,"('nist', '1153042')",149,2854111.5,3,0.500312379795,"/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","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19628,"('nist', '1153042')",149,2854111.5,3,0.500312379795,"/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","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19628,"('nist', '1153037')",149,2854111.5,7,0.61049337718,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19628,"('nist', '1153037')",149,2854111.5,7,0.61049337718,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19628,"('nist', '1109174')",149,2854111.5,4,0.527112644922,"/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","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19628,"('nist', '1109174')",149,2854111.5,4,0.527112644922,"/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","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19628,"('nist', '1109170')",149,2854111.5,4,0.692529652258,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19628,"('nist', '1109170')",149,2854111.5,4,0.692529652258,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19628,"('nist', '1153033')",149,2854111.5,6,0.689424443401,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19628,"('nist', '1153033')",149,2854111.5,6,0.689424443401,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19628,"('nist', '1153036')",149,2854111.5,7,0.693421798523,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19628,"('nist', '1153036')",149,2854111.5,7,0.693421798523,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19628,"('nist', '1109173')",149,2854111.5,4,0.625832934791,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19628,"('nist', '1109173')",149,2854111.5,4,0.625832934791,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19628,"('nist', '1109172')",149,2854111.5,4,0.684086033208,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19628,"('nist', '1109172')",149,2854111.5,4,0.684086033208,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19628,"('nist', '1153032')",149,2854111.5,5,0.681753682632,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19628,"('nist', '1153032')",149,2854111.5,5,0.681753682632,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19628,"('nist', '1109171')",149,2854111.5,4,0.713936927041,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19628,"('nist', '1109171')",149,2854111.5,4,0.713936927041,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19628,"('nist', '1109169')",149,2854111.5,4,0.678468989586,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19628,"('nist', '1109169')",149,2854111.5,4,0.678468989586,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.19628,"('nist', '1153035')",149,2854111.5,6,0.704802381092,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.19628,"('nist', '1153035')",149,2854111.5,6,0.704802381092,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.202159,"('nist', '1153034')",149,2639261.5,5,0.814008805338,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.202159,"('nist', '1153034')",149,2639261.5,5,0.814008805338,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.202159,"('nist', '1109168')",149,2639261.5,4,0.778960413208,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.202159,"('nist', '1109168')",149,2639261.5,4,0.778960413208,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.202159,"('nist', '1153037')",149,2639261.5,5,0.528525625334,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.202159,"('nist', '1153037')",149,2639261.5,5,0.528525625334,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.202159,"('nist', '1109170')",149,2639261.5,4,0.830059782896,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.202159,"('nist', '1109170')",149,2639261.5,4,0.830059782896,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.202159,"('nist', '1153033')",149,2639261.5,5,0.816451340779,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.202159,"('nist', '1153033')",149,2639261.5,5,0.816451340779,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.202159,"('nist', '1153036')",149,2639261.5,5,0.724959797112,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.202159,"('nist', '1153036')",149,2639261.5,5,0.724959797112,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.202159,"('nist', '1109173')",149,2639261.5,4,0.608519378667,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.202159,"('nist', '1109173')",149,2639261.5,4,0.608519378667,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.202159,"('nist', '1109172')",149,2639261.5,4,0.68058921592,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.202159,"('nist', '1109172')",149,2639261.5,4,0.68058921592,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.202159,"('nist', '1153032')",149,2639261.5,5,0.789522870924,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.202159,"('nist', '1153032')",149,2639261.5,5,0.789522870924,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.202159,"('nist', '1109171')",149,2639261.5,4,0.812009353288,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.202159,"('nist', '1109171')",149,2639261.5,4,0.812009353288,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.202159,"('nist', '1109169')",149,2639261.5,4,0.807623452035,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.202159,"('nist', '1109169')",149,2639261.5,4,0.807623452035,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.202159,"('nist', '1153035')",149,2639261.5,5,0.829548988321,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.202159,"('nist', '1153035')",149,2639261.5,5,0.829548988321,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1944395,"('nist', '1153034')",149,2376484.25,6,0.767957195559,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1944395,"('nist', '1153034')",149,2376484.25,6,0.767957195559,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1944395,"('nist', '1109168')",149,2376484.25,4,0.696283669242,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1944395,"('nist', '1109168')",149,2376484.25,4,0.696283669242,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1944395,"('nist', '1153042')",149,2376484.25,3,0.555262347399,"/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","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1944395,"('nist', '1153042')",149,2376484.25,3,0.555262347399,"/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","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1944395,"('nist', '1153037')",149,2376484.25,6,0.645014632217,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1944395,"('nist', '1153037')",149,2376484.25,6,0.645014632217,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1944395,"('nist', '1109174')",149,2376484.25,4,0.583532061917,"/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","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1944395,"('nist', '1109174')",149,2376484.25,4,0.583532061917,"/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","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1944395,"('nist', '1109170')",149,2376484.25,4,0.735691918807,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1944395,"('nist', '1109170')",149,2376484.25,4,0.735691918807,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1944395,"('nist', '1153033')",149,2376484.25,6,0.720819128678,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1944395,"('nist', '1153033')",149,2376484.25,6,0.720819128678,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1944395,"('nist', '1153036')",149,2376484.25,6,0.764149079022,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1944395,"('nist', '1153036')",149,2376484.25,6,0.764149079022,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1944395,"('nist', '1109173')",149,2376484.25,4,0.683246759168,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1944395,"('nist', '1109173')",149,2376484.25,4,0.683246759168,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1944395,"('nist', '1109172')",149,2376484.25,4,0.744274570403,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.1944395,"('nist', '1153032')",149,2376484.25,5,0.699481291349,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1944395,"('nist', '1153032')",149,2376484.25,5,0.699481291349,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1944395,"('nist', '1109171')",149,2376484.25,4,0.760156321122,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1944395,"('nist', '1109171')",149,2376484.25,4,0.760156321122,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1944395,"('nist', '1109169')",149,2376484.25,4,0.720807984542,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1944395,"('nist', '1109169')",149,2376484.25,4,0.720807984542,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.1944395,"('nist', '1153035')",149,2376484.25,6,0.732414670394,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.1944395,"('nist', '1153035')",149,2376484.25,6,0.732414670394,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.5491618,"('nist', '1153034')",149,967335.8125,6,0.678102883893,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.5491618,"('nist', '1153034')",149,967335.8125,6,0.678102883893,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.5491618,"('nist', '1109168')",149,967335.8125,4,0.644686644833,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.5491618,"('nist', '1109168')",149,967335.8125,4,0.644686644833,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.5491618,"('nist', '1153037')",149,967335.8125,6,0.585410652664,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.5491618,"('nist', '1109174')",149,967335.8125,4,0.537772360914,"/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","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.5491618,"('nist', '1109170')",149,967335.8125,4,0.687255470799,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.5491618,"('nist', '1153033')",149,967335.8125,6,0.670495960612,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.5491618,"('nist', '1153033')",149,967335.8125,6,0.670495960612,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.5491618,"('nist', '1153036')",149,967335.8125,6,0.705309611223,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.5491618,"('nist', '1109173')",149,967335.8125,4,0.625683329489,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.5491618,"('nist', '1153032')",149,967335.8125,5,0.637882801506,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.5491618,"('nist', '1109171')",149,967335.8125,4,0.729556706009,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.5491618,"('nist', '1109169')",149,967335.8125,4,0.670016827265,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.5491618,"('nist', '1153035')",149,967335.8125,6,0.68394745857,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[2.921951,"('nist', '1153034')",149,1415081,5,0.522733903362,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[2.921951,"('nist', '1153033')",149,1415081,5,0.518536135451,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.919728,"('nist', '1153034')",149,1180520.625,3,0.65377791853,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.919728,"('nist', '1109168')",149,1180520.625,3,0.612875070246,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.919728,"('nist', '1109170')",149,1180520.625,3,0.668557289494,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.919728,"('nist', '1153033')",149,1180520.625,3,0.625512245321,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.919728,"('nist', '1153036')",149,1180520.625,3,0.558822714907,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.919728,"('nist', '1109172')",149,1180520.625,3,0.512080101306,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.919728,"('nist', '1109169')",149,1180520.625,3,0.639885476257,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[3.919728,"('nist', '1153035')",149,1180520.625,3,0.660466936613,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[3.919728,"('nist', '1153035')",149,1180520.625,3,0.660466936613,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.4074418,"('nist', '1153034')",149,1068849.75,3,0.726909427023,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.4074418,"('nist', '1153034')",149,1068849.75,3,0.726909427023,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.4074418,"('nist', '1109168')",149,1068849.75,3,0.681174813754,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.4074418,"('nist', '1109168')",149,1068849.75,3,0.681174813754,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.4074418,"('nist', '1109170')",149,1068849.75,3,0.737036696406,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.4074418,"('nist', '1109170')",149,1068849.75,3,0.737036696406,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.4074418,"('nist', '1153033')",149,1068849.75,3,0.697057204974,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.4074418,"('nist', '1153033')",149,1068849.75,3,0.697057204974,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.4074418,"('nist', '1153036')",149,1068849.75,3,0.619970981832,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.4074418,"('nist', '1153036')",149,1068849.75,3,0.619970981832,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.4074418,"('nist', '1109172')",149,1068849.75,3,0.570749017104,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.4074418,"('nist', '1153032')",149,1068849.75,3,0.675287549392,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.4074418,"('nist', '1153032')",149,1068849.75,3,0.675287549392,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.4074418,"('nist', '1109171')",149,1068849.75,3,0.710816981836,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.4074418,"('nist', '1109169')",149,1068849.75,3,0.710373997027,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.4074418,"('nist', '1109169')",149,1068849.75,3,0.710373997027,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.4074418,"('nist', '1153035')",149,1068849.75,3,0.733950532912,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.4074418,"('nist', '1153035')",149,1068849.75,3,0.733950532912,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6088604,"('nist', '1153034')",149,926153.3125,3,0.72342232233,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6088604,"('nist', '1153034')",149,926153.3125,3,0.72342232233,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6088604,"('nist', '1109168')",149,926153.3125,3,0.678685340875,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.6088604,"('nist', '1109170')",149,926153.3125,3,0.739185874707,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6088604,"('nist', '1109170')",149,926153.3125,3,0.739185874707,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6088604,"('nist', '1153033')",149,926153.3125,3,0.694079921022,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6088604,"('nist', '1153033')",149,926153.3125,3,0.694079921022,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6088604,"('nist', '1153036')",149,926153.3125,3,0.624383503529,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.6088604,"('nist', '1109172')",149,926153.3125,3,0.57291893053,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.6088604,"('nist', '1153032')",149,926153.3125,3,0.672900566842,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6088604,"('nist', '1153032')",149,926153.3125,3,0.672900566842,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6088604,"('nist', '1109171')",149,926153.3125,3,0.715392495016,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[4.6088604,"('nist', '1109169')",149,926153.3125,3,0.707714682569,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6088604,"('nist', '1109169')",149,926153.3125,3,0.707714682569,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[4.6088604,"('nist', '1153035')",149,926153.3125,3,0.726078399168,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[4.6088604,"('nist', '1153035')",149,926153.3125,3,0.726078399168,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2107402,"('nist', '1153034')",149,2421245.25,5,0.825189123664,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2107402,"('nist', '1153034')",149,2421245.25,5,0.825189123664,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2107402,"('nist', '1109168')",149,2421245.25,4,0.818555563715,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2107402,"('nist', '1109168')",149,2421245.25,4,0.818555563715,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2107402,"('nist', '1153037')",149,2421245.25,5,0.521249464599,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2107402,"('nist', '1153037')",149,2421245.25,5,0.521249464599,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2107402,"('nist', '1109170')",149,2421245.25,4,0.85601093498,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2107402,"('nist', '1109170')",149,2421245.25,4,0.85601093498,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2107402,"('nist', '1153033')",149,2421245.25,5,0.820794008495,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2107402,"('nist', '1153033')",149,2421245.25,5,0.820794008495,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2107402,"('nist', '1153036')",149,2421245.25,5,0.734439361413,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2107402,"('nist', '1153036')",149,2421245.25,5,0.734439361413,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2107402,"('nist', '1109173')",149,2421245.25,4,0.625737539481,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.2107402,"('nist', '1109172')",149,2421245.25,4,0.698010333609,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.2107402,"('nist', '1153032')",149,2421245.25,5,0.817590907453,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2107402,"('nist', '1153032')",149,2421245.25,5,0.817590907453,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2107402,"('nist', '1109171')",149,2421245.25,4,0.830659167726,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[5.2107402,"('nist', '1109169')",149,2421245.25,4,0.848560585831,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2107402,"('nist', '1109169')",149,2421245.25,4,0.848560585831,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[5.2107402,"('nist', '1153035')",149,2421245.25,5,0.843359392862,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[5.2107402,"('nist', '1153035')",149,2421245.25,5,0.843359392862,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4526643,"('nist', '1153034')",149,3539622,6,0.76610593813,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4526643,"('nist', '1153034')",149,3539622,6,0.76610593813,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4526643,"('nist', '1109168')",149,3539622,4,0.794476681627,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4526643,"('nist', '1109168')",149,3539622,4,0.794476681627,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4526643,"('nist', '1153037')",149,3539622,7,0.532260955637,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4526643,"('nist', '1153037')",149,3539622,7,0.532260955637,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4526643,"('nist', '1109174')",149,3539622,4,0.504420580768,"/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","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4526643,"('nist', '1109174')",149,3539622,4,0.504420580768,"/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","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4526643,"('nist', '1109170')",149,3539622,4,0.850505917853,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4526643,"('nist', '1109170')",149,3539622,4,0.850505917853,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4526643,"('nist', '1153033')",149,3539622,6,0.778269515291,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4526643,"('nist', '1153033')",149,3539622,6,0.778269515291,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4526643,"('nist', '1153036')",149,3539622,7,0.710841217406,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4526643,"('nist', '1153036')",149,3539622,7,0.710841217406,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4526643,"('nist', '1109173')",149,3539622,4,0.611235861239,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4526643,"('nist', '1109173')",149,3539622,4,0.611235861239,"/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","nist",1109173,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4526643,"('nist', '1109172')",149,3539622,4,0.680409593328,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4526643,"('nist', '1109172')",149,3539622,4,0.680409593328,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4526643,"('nist', '1153032')",149,3539622,5,0.790343744263,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4526643,"('nist', '1153032')",149,3539622,5,0.790343744263,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4526643,"('nist', '1109171')",149,3539622,4,0.822543783179,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4526643,"('nist', '1109171')",149,3539622,4,0.822543783179,"/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","nist",1109171,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4526643,"('nist', '1109169')",149,3539622,4,0.825752636284,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4526643,"('nist', '1109169')",149,3539622,4,0.825752636284,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4526643,"('nist', '1153035')",149,3539622,6,0.794945083448,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4526643,"('nist', '1153035')",149,3539622,6,0.794945083448,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4504897,"('nist', '1153034')",149,3774295.5,6,0.781069889451,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4504897,"('nist', '1153034')",149,3774295.5,6,0.781069889451,"/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","nist",1153034,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",13,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4504897,"('nist', '1109168')",149,3774295.5,4,0.728512486775,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4504897,"('nist', '1109168')",149,3774295.5,4,0.728512486775,"/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","nist",1109168,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4504897,"('nist', '1153042')",149,3774295.5,3,0.591387350387,"/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","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4504897,"('nist', '1153042')",149,3774295.5,3,0.591387350387,"/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","nist",1153042,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4504897,"('nist', '1153038')",149,3774295.5,7,0.509531120071,"/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","nist",1153038,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",26,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4504897,"('nist', '1153038')",149,3774295.5,7,0.509531120071,"/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","nist",1153038,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",26,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4504897,"('nist', '1153037')",149,3774295.5,7,0.682499221092,"/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","nist",1153037,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",22,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[8.4504897,"('nist', '1109174')",149,3774295.5,4,0.612768534643,"/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","nist",1109174,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[8.4504897,"('nist', '1109170')",149,3774295.5,4,0.778370673015,"/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","nist",1109170,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[8.4504897,"('nist', '1153033')",149,3774295.5,6,0.740404736042,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4504897,"('nist', '1153033')",149,3774295.5,6,0.740404736042,"/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","nist",1153033,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",11,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4504897,"('nist', '1153036')",149,3774295.5,7,0.769521175017,"/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","nist",1153036,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",17,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[8.4504897,"('nist', '1109172')",149,3774295.5,4,0.782711534974,"/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","nist",1109172,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[8.4504897,"('nist', '1153032')",149,3774295.5,5,0.741149580491,"/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","nist",1153032,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",10,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[8.4504897,"('nist', '1109169')",149,3774295.5,4,0.75722971562,"/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","nist",1109169,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
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[8.4504897,"('nist', '1153035')",149,3774295.5,6,0.783631665105,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4504897,"('nist', '1153035')",149,3774295.5,6,0.783631665105,"/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","nist",1153035,"Phthalic anhydride",null,4,149.0233,"positive","[M+H]+","HCD",14,"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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[8.4504897,"('nist', '1109175')",149,3774295.5,4,0.504358149732,"/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","nist",1109175,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",349,"AN2","WaterND",-8846181.77775,2509897.51794,-3.52451911463,0.0124501395212,"149.0121@2.79",0.0691729503911,149,2.79]
[8.4504897,"('nist', '1109175')",149,3774295.5,4,0.504358149732,"/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","nist",1109175,"1,2-Benzenedicarboxylic acid",null,3,149.0233,"positive","[M+H-H2O]+","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",882,"AN2","WaterND",637231.142575,232957.643214,2.73539487172,0.0339422829553,"149.0121@2.30",0.126457294598,149,2.3]
[3.5292014,"('nist', '1225310')",287,4772717,6,0.662292568779,"/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",1225310,"3-Methoxy-4,2',5'-trihydroxychalcone",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C16H14O5",286.084124,"WKFRQLXEGGKRPP-GORDUTHDSA-N","InChI=1S/C16H14O5/c1-21-16-8-10(3-6-15(16)20)2-5-13(18)12-9-11(17)4-7-14(12)19/h2-9,17,19-20H,1H3/b5-2+","COC1=C(C=CC(=C1)C=CC(=O)C2=C(C=CC(=C2)O)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5292014,"('nist', '1154573')",287,4772717,3,0.621314376492,"/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",1154573,"Homobutein",null,4,287.0914,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"BWFSBUVPIAIXKJ-QHHAFSJGSA-N","InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+","COC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5292014,"('nist', '1148140')",287,4772717,5,0.77466681393,"/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",1148140,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5292014,"('nist', '1154667')",287,4772717,3,0.732925967592,"/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",1154667,"Isosakuranetin",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"HMUJXQRRKBLVOO-AWEZNQCLSA-N","InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1","COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5292014,"('nist', '1148142')",287,4772717,8,0.777635292638,"/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",1148142,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5292014,"('nist', '1148143')",287,4772717,8,0.750455802429,"/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",1148143,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5292014,"('nist', '1148145')",287,4772717,8,0.57289823877,"/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",1148145,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5292014,"('nist', '1154668')",287,4772717,3,0.609903048728,"/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",1154668,"Isosakuranetin",null,4,287.0914,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"HMUJXQRRKBLVOO-AWEZNQCLSA-N","InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1","COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5292014,"('nist', '1148144')",287,4772717,8,0.661454071825,"/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",1148144,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5292014,"('nist', '1154666')",287,4772717,3,0.804044740673,"/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",1154666,"Isosakuranetin",null,4,287.0914,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"HMUJXQRRKBLVOO-AWEZNQCLSA-N","InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1","COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5292014,"('nist', '1148141')",287,4772717,7,0.795387886315,"/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",1148141,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5201505,"('nist', '1116779')",287,28827262,19,0.567146359124,"/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",1116779,"4',5-Dihydroxy-7-methoxyflavanone",null,3,287.0914,"positive","[M+H]+","Q-TOF",35,"Agilent QTOF 6530",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5201505,"('nist', '1148140')",287,28827262,4,0.641457686502,"/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",1148140,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5201505,"('nist', '1148152')",287,28827262,10,0.564395277514,"/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",1148152,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5201505,"('nist', '1148146')",287,28827262,20,0.538172517488,"/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",1148146,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",34,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5201505,"('nist', '1154572')",287,28827262,4,0.527487127838,"/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",1154572,"Homobutein",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"BWFSBUVPIAIXKJ-QHHAFSJGSA-N","InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+","COC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5201505,"('nist', '1154667')",287,28827262,5,0.553383407614,"/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",1154667,"Isosakuranetin",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"HMUJXQRRKBLVOO-AWEZNQCLSA-N","InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1","COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5201505,"('nist', '1148142')",287,28827262,10,0.705341759032,"/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",1148142,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5201505,"('nist', '1148143')",287,28827262,11,0.731634019823,"/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",1148143,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5201505,"('nist', '1116778')",287,28827262,12,0.587870022883,"/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",1116778,"4',5-Dihydroxy-7-methoxyflavanone",null,3,287.0914,"positive","[M+H]+","Q-TOF",33,"Agilent QTOF 6530",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5201505,"('nist', '1116777')",287,28827262,12,0.596785669289,"/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",1116777,"4',5-Dihydroxy-7-methoxyflavanone",null,3,287.0914,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5201505,"('nist', '1148145')",287,28827262,14,0.669935274849,"/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",1148145,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5201505,"('nist', '1148144')",287,28827262,13,0.719705416116,"/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",1148144,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5201505,"('nist', '1154666')",287,28827262,4,0.588005586589,"/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",1154666,"Isosakuranetin",null,4,287.0914,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"HMUJXQRRKBLVOO-AWEZNQCLSA-N","InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1","COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5201505,"('nist', '1148141')",287,28827262,7,0.689679722526,"/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",1148141,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5218737,"('nist', '1116779')",287,34281264,17,0.567981246135,"/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",1116779,"4',5-Dihydroxy-7-methoxyflavanone",null,3,287.0914,"positive","[M+H]+","Q-TOF",35,"Agilent QTOF 6530",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5218737,"('nist', '1116780')",287,34281264,25,0.542152362685,"/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",1116780,"4',5-Dihydroxy-7-methoxyflavanone",null,3,287.0914,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5218737,"('nist', '1116781')",287,34281264,24,0.501524009819,"/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",1116781,"4',5-Dihydroxy-7-methoxyflavanone",null,3,287.0914,"positive","[M+H]+","Q-TOF",45,"Agilent QTOF 6530",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5218737,"('nist', '1148140')",287,34281264,3,0.663061449682,"/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",1148140,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5218737,"('nist', '1148152')",287,34281264,10,0.550509445739,"/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",1148152,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5218737,"('nist', '1148146')",287,34281264,21,0.53415026552,"/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",1148146,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",34,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5218737,"('nist', '1154572')",287,34281264,4,0.553645012448,"/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",1154572,"Homobutein",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"BWFSBUVPIAIXKJ-QHHAFSJGSA-N","InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+","COC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
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[3.5218737,"('nist', '1116778')",287,34281264,12,0.58984930408,"/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",1116778,"4',5-Dihydroxy-7-methoxyflavanone",null,3,287.0914,"positive","[M+H]+","Q-TOF",33,"Agilent QTOF 6530",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
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[3.5218737,"('nist', '1148141')",287,34281264,7,0.685380999823,"/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",1148141,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
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[3.5274225,"('nist', '1148141')",287,9912738,8,0.816987360124,"/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",1148141,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5274462,"('nist', '1225310')",287,12482436,7,0.657905494744,"/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",1225310,"3-Methoxy-4,2',5'-trihydroxychalcone",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C16H14O5",286.084124,"WKFRQLXEGGKRPP-GORDUTHDSA-N","InChI=1S/C16H14O5/c1-21-16-8-10(3-6-15(16)20)2-5-13(18)12-9-11(17)4-7-14(12)19/h2-9,17,19-20H,1H3/b5-2+","COC1=C(C=CC(=C1)C=CC(=O)C2=C(C=CC(=C2)O)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5274462,"('nist', '1154573')",287,12482436,4,0.62167415731,"/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",1154573,"Homobutein",null,4,287.0914,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"BWFSBUVPIAIXKJ-QHHAFSJGSA-N","InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+","COC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
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[3.5387812,"('nist', '1148140')",287,8741026,4,0.80216180381,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1148140,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
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[3.5017932,"('nist', '1148142')",287,15148137,10,0.780407233866,"/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",1148142,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
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[3.518872,"('nist', '1148140')",287,41395840,5,0.776812625278,"/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",1148140,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.518872,"('nist', '1148142')",287,41395840,10,0.756865628768,"/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",1148142,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.518872,"('nist', '1148143')",287,41395840,11,0.735431485944,"/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",1148143,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.518872,"('nist', '1148145')",287,41395840,10,0.574471446077,"/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",1148145,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.518872,"('nist', '1148144')",287,41395840,10,0.661457553154,"/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",1148144,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.518872,"('nist', '1148141')",287,41395840,9,0.783559799332,"/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",1148141,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5235441,"('nist', '1225310')",287,10463530,10,0.50370474257,"/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",1225310,"3-Methoxy-4,2',5'-trihydroxychalcone",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C16H14O5",286.084124,"WKFRQLXEGGKRPP-GORDUTHDSA-N","InChI=1S/C16H14O5/c1-21-16-8-10(3-6-15(16)20)2-5-13(18)12-9-11(17)4-7-14(12)19/h2-9,17,19-20H,1H3/b5-2+","COC1=C(C=CC(=C1)C=CC(=O)C2=C(C=CC(=C2)O)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5235441,"('nist', '1116779')",287,10463530,20,0.599601964526,"/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",1116779,"4',5-Dihydroxy-7-methoxyflavanone",null,3,287.0914,"positive","[M+H]+","Q-TOF",35,"Agilent QTOF 6530",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5235441,"('nist', '1116780')",287,10463530,29,0.532913775588,"/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",1116780,"4',5-Dihydroxy-7-methoxyflavanone",null,3,287.0914,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5235441,"('nist', '1148147')",287,10463530,29,0.506740963322,"/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",1148147,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",43,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5235441,"('nist', '1148140')",287,10463530,5,0.651703736968,"/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",1148140,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5235441,"('nist', '1148152')",287,10463530,11,0.568312932565,"/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",1148152,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5235441,"('nist', '1148146')",287,10463530,24,0.55963755475,"/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",1148146,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",34,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5235441,"('nist', '1154572')",287,10463530,3,0.549962992929,"/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",1154572,"Homobutein",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"BWFSBUVPIAIXKJ-QHHAFSJGSA-N","InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+","COC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5235441,"('nist', '1154667')",287,10463530,3,0.560873388352,"/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",1154667,"Isosakuranetin",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"HMUJXQRRKBLVOO-AWEZNQCLSA-N","InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1","COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5235441,"('nist', '1148142')",287,10463530,11,0.71424053389,"/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",1148142,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5235441,"('nist', '1148143')",287,10463530,12,0.745911741334,"/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",1148143,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5235441,"('nist', '1116778')",287,10463530,13,0.60847484185,"/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",1116778,"4',5-Dihydroxy-7-methoxyflavanone",null,3,287.0914,"positive","[M+H]+","Q-TOF",33,"Agilent QTOF 6530",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5235441,"('nist', '1116777')",287,10463530,12,0.636134097337,"/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",1116777,"4',5-Dihydroxy-7-methoxyflavanone",null,3,287.0914,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5235441,"('nist', '1148145')",287,10463530,17,0.65572430326,"/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",1148145,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5235441,"('nist', '1148144')",287,10463530,14,0.736973480178,"/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",1148144,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5235441,"('nist', '1148141')",287,10463530,8,0.684205594288,"/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",1148141,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5368333,"('nist', '1225310')",287,25369758,6,0.556434698449,"/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",1225310,"3-Methoxy-4,2',5'-trihydroxychalcone",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Velos Orbitrap",null,"C16H14O5",286.084124,"WKFRQLXEGGKRPP-GORDUTHDSA-N","InChI=1S/C16H14O5/c1-21-16-8-10(3-6-15(16)20)2-5-13(18)12-9-11(17)4-7-14(12)19/h2-9,17,19-20H,1H3/b5-2+","COC1=C(C=CC(=C1)C=CC(=O)C2=C(C=CC(=C2)O)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5368333,"('nist', '1154573')",287,25369758,3,0.550941849194,"/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",1154573,"Homobutein",null,4,287.0914,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"BWFSBUVPIAIXKJ-QHHAFSJGSA-N","InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+","COC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5368333,"('nist', '1148140')",287,25369758,4,0.743428221181,"/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",1148140,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5368333,"('nist', '1154572')",287,25369758,3,0.672729951393,"/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",1154572,"Homobutein",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"BWFSBUVPIAIXKJ-QHHAFSJGSA-N","InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+","COC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5368333,"('nist', '1154667')",287,25369758,4,0.660557253245,"/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",1154667,"Isosakuranetin",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"HMUJXQRRKBLVOO-AWEZNQCLSA-N","InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1","COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5368333,"('nist', '1148142')",287,25369758,9,0.691016351748,"/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",1148142,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5368333,"('nist', '1148143')",287,25369758,10,0.683302142271,"/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",1148143,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5368333,"('nist', '1154668')",287,25369758,4,0.550978676999,"/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",1154668,"Isosakuranetin",null,4,287.0914,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"HMUJXQRRKBLVOO-AWEZNQCLSA-N","InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1","COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5368333,"('nist', '1148144')",287,25369758,9,0.603201459884,"/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",1148144,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5368333,"('nist', '1154666')",287,25369758,4,0.703799153231,"/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",1154666,"Isosakuranetin",null,4,287.0914,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"HMUJXQRRKBLVOO-AWEZNQCLSA-N","InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1","COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5368333,"('nist', '1148141')",287,25369758,7,0.728634415217,"/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",1148141,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5368333,"('mona', 'EA011702')",287,25369758,3,0.509652204858,"/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","EA011702","Ethofumesate","[[93.0701, 121.0649, 149.0961, 161.0598, 162.0676, 163.0755, 179.0701, 180.0775, 191.1074, 241.053, 259.0636, 277.0727, 287.0948], [0.479847, 40.906512, 4.087763, 2.108032, 0.405137, 9.515318, 0.549057, 0.326993, 0.274744, 15.060357, 100.0, 0.197995, 58.248465]]",4,287.0948,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C13H18O5S",286.087494676,"IRCMYGHHKLLGHV-UHFFFAOYSA-N","InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3","[H]C=1C([H])=C2OC([H])(OC([H])([H])C([H])([H])[H])C(C2=C([H])C1OS(=O)(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.5368333,"('mona', 'EA011708')",287,25369758,4,0.508528159448,"/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","EA011708","Ethofumesate","[[93.0699, 121.0649, 137.0593, 149.0961, 161.0597, 162.0677, 163.0754, 179.0704, 180.0781, 191.1066, 241.0529, 259.0636, 269.0835, 287.0947], [0.375093, 39.031093, 0.170113, 3.166369, 1.545703, 0.214844, 9.434732, 0.494739, 0.436922, 0.314091, 14.309066, 100.0, 0.204603, 54.511895]]",4,287.0948,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C13H18O5S",286.087494676,"IRCMYGHHKLLGHV-UHFFFAOYSA-N","InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3","[H]C=1C([H])=C2OC([H])(OC([H])([H])C([H])([H])[H])C(C2=C([H])C1OS(=O)(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.535093,"('nist', '1116779')",287,25980104,16,0.528815275575,"/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",1116779,"4',5-Dihydroxy-7-methoxyflavanone",null,3,287.0914,"positive","[M+H]+","Q-TOF",35,"Agilent QTOF 6530",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.535093,"('nist', '1116780')",287,25980104,22,0.534149076719,"/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",1116780,"4',5-Dihydroxy-7-methoxyflavanone",null,3,287.0914,"positive","[M+H]+","Q-TOF",40,"Agilent QTOF 6530",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.535093,"('nist', '1148147')",287,25980104,21,0.506844406073,"/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",1148147,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",43,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.535093,"('nist', '1148140')",287,25980104,3,0.605788513243,"/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",1148140,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.535093,"('nist', '1148146')",287,25980104,17,0.500731754268,"/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",1148146,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",34,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.535093,"('nist', '1154667')",287,25980104,3,0.502502160071,"/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",1154667,"Isosakuranetin",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"HMUJXQRRKBLVOO-AWEZNQCLSA-N","InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1","COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.535093,"('nist', '1148142')",287,25980104,8,0.66109038117,"/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",1148142,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.535093,"('nist', '1148143')",287,25980104,9,0.676788412937,"/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",1148143,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.535093,"('nist', '1116778')",287,25980104,11,0.549560221251,"/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",1116778,"4',5-Dihydroxy-7-methoxyflavanone",null,3,287.0914,"positive","[M+H]+","Q-TOF",33,"Agilent QTOF 6530",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.535093,"('nist', '1116777')",287,25980104,10,0.554247592653,"/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",1116777,"4',5-Dihydroxy-7-methoxyflavanone",null,3,287.0914,"positive","[M+H]+","Q-TOF",30,"Agilent QTOF 6530",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.535093,"('nist', '1148145')",287,25980104,12,0.61583806038,"/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",1148145,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.535093,"('nist', '1148144')",287,25980104,11,0.67160832444,"/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",1148144,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[3.535093,"('nist', '1148141')",287,25980104,5,0.624941920812,"/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",1148141,"4',5-Dihydroxy-7-methoxyflavanone",null,4,287.0914,"positive","[M+H]+","HCD",17,"Thermo Finnigan Elite Orbitrap",null,"C16H14O5",286.084124,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O",5620,"AN2","WaterND",-45978.6196275,18576.9990066,-2.47502944965,0.0481284403075,"287.0933@3.20",0.158235537765,287,3.2]
[4.0523123,"('mona', 'PR100003')",179,2928479,8,0.502693790582,"/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","PR100003","4-Hydroxy-3-methoxycinnamaldehyde","[[65.0402, 77.0402, 79.0555, 91.0555, 105.0714, 107.0512, 118.0427, 119.0506, 133.0661, 136.0539, 146.0382, 147.0458, 161.0615, 179.0708], [9.517813, 10.769861, 17.84398, 76.750614, 20.649058, 16.789517, 21.017609, 68.959869, 23.873874, 18.959869, 25.839476, 100.0, 61.312449, 75.481163]]",4,179.07079,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C10H10O3",178.06299418,"DKZBBWMURDFHNE-NSCUHMNNSA-N","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","[H]OC1=C([H])C([H])=C(C([H])=C([H])C([H])=O)C([H])=C1OC([H])([H])[H]",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[2.1600636,"('nist', '1227199')",179,3154965.5,11,0.564225008561,"/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",1227199,"6-Methoxychromanone",null,4,179.0703,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C10H10O3",178.062994,"LQIYOSKKKUPTRP-UHFFFAOYSA-N","InChI=1S/C10H10O3/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-3,6H,4-5H2,1H3","COC1=CC2=C(C=C1)OCCC2=O",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[2.1600636,"('nist', '1227215')",179,3154965.5,9,0.687250331123,"/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",1227215,"6-Methoxychromanone",null,4,179.0703,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C10H10O3",178.062994,"LQIYOSKKKUPTRP-UHFFFAOYSA-N","InChI=1S/C10H10O3/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-3,6H,4-5H2,1H3","COC1=CC2=C(C=C1)OCCC2=O",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[2.1600636,"('nist', '1227200')",179,3154965.5,14,0.559540603096,"/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",1227200,"6-Methoxychromanone",null,4,179.0703,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C10H10O3",178.062994,"LQIYOSKKKUPTRP-UHFFFAOYSA-N","InChI=1S/C10H10O3/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-3,6H,4-5H2,1H3","COC1=CC2=C(C=C1)OCCC2=O",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[4.0240995,"('mona', 'PR100003')",179,6858886.5,9,0.550213078546,"/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","PR100003","4-Hydroxy-3-methoxycinnamaldehyde","[[65.0402, 77.0402, 79.0555, 91.0555, 105.0714, 107.0512, 118.0427, 119.0506, 133.0661, 136.0539, 146.0382, 147.0458, 161.0615, 179.0708], [9.517813, 10.769861, 17.84398, 76.750614, 20.649058, 16.789517, 21.017609, 68.959869, 23.873874, 18.959869, 25.839476, 100.0, 61.312449, 75.481163]]",4,179.07079,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C10H10O3",178.06299418,"DKZBBWMURDFHNE-NSCUHMNNSA-N","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","[H]OC1=C([H])C([H])=C(C([H])=C([H])C([H])=O)C([H])=C1OC([H])([H])[H]",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[4.0405624,"('mona', 'PR100003')",179,3639756.25,11,0.568175635153,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_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","PR100003","4-Hydroxy-3-methoxycinnamaldehyde","[[65.0402, 77.0402, 79.0555, 91.0555, 105.0714, 107.0512, 118.0427, 119.0506, 133.0661, 136.0539, 146.0382, 147.0458, 161.0615, 179.0708], [9.517813, 10.769861, 17.84398, 76.750614, 20.649058, 16.789517, 21.017609, 68.959869, 23.873874, 18.959869, 25.839476, 100.0, 61.312449, 75.481163]]",4,179.07079,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C10H10O3",178.06299418,"DKZBBWMURDFHNE-NSCUHMNNSA-N","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","[H]OC1=C([H])C([H])=C(C([H])=C([H])C([H])=O)C([H])=C1OC([H])([H])[H]",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[3.4963332,"('nist', '1068949')",179,5447491,3,0.519328143674,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1068949,"Coniferyl aldehyde",null,2,179.0703,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H10O3",178.062994,"DKZBBWMURDFHNE-NSCUHMNNSA-N","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","COC1=C(C=CC(=C1)C=CC=O)O",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[3.4963332,"('nist', '1068948')",179,5447491,4,0.51266981544,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1068948,"Coniferyl aldehyde",null,2,179.0703,"positive","[M+H]+","Q-TOF",2,"Agilent QTOF 6530",null,"C10H10O3",178.062994,"DKZBBWMURDFHNE-NSCUHMNNSA-N","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","COC1=C(C=CC(=C1)C=CC=O)O",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[3.4963332,"('mona', 'PR100003')",179,5447491,13,0.702292912597,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_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","PR100003","4-Hydroxy-3-methoxycinnamaldehyde","[[65.0402, 77.0402, 79.0555, 91.0555, 105.0714, 107.0512, 118.0427, 119.0506, 133.0661, 136.0539, 146.0382, 147.0458, 161.0615, 179.0708], [9.517813, 10.769861, 17.84398, 76.750614, 20.649058, 16.789517, 21.017609, 68.959869, 23.873874, 18.959869, 25.839476, 100.0, 61.312449, 75.481163]]",4,179.07079,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C10H10O3",178.06299418,"DKZBBWMURDFHNE-NSCUHMNNSA-N","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","[H]OC1=C([H])C([H])=C(C([H])=C([H])C([H])=O)C([H])=C1OC([H])([H])[H]",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[3.6999542,"('mona', 'PR100003')",179,5041278,10,0.598292445171,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_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","PR100003","4-Hydroxy-3-methoxycinnamaldehyde","[[65.0402, 77.0402, 79.0555, 91.0555, 105.0714, 107.0512, 118.0427, 119.0506, 133.0661, 136.0539, 146.0382, 147.0458, 161.0615, 179.0708], [9.517813, 10.769861, 17.84398, 76.750614, 20.649058, 16.789517, 21.017609, 68.959869, 23.873874, 18.959869, 25.839476, 100.0, 61.312449, 75.481163]]",4,179.07079,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C10H10O3",178.06299418,"DKZBBWMURDFHNE-NSCUHMNNSA-N","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","[H]OC1=C([H])C([H])=C(C([H])=C([H])C([H])=O)C([H])=C1OC([H])([H])[H]",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[4.0286851,"('mona', 'PR100003')",179,2785600.5,11,0.587430877423,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_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","PR100003","4-Hydroxy-3-methoxycinnamaldehyde","[[65.0402, 77.0402, 79.0555, 91.0555, 105.0714, 107.0512, 118.0427, 119.0506, 133.0661, 136.0539, 146.0382, 147.0458, 161.0615, 179.0708], [9.517813, 10.769861, 17.84398, 76.750614, 20.649058, 16.789517, 21.017609, 68.959869, 23.873874, 18.959869, 25.839476, 100.0, 61.312449, 75.481163]]",4,179.07079,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C10H10O3",178.06299418,"DKZBBWMURDFHNE-NSCUHMNNSA-N","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","[H]OC1=C([H])C([H])=C(C([H])=C([H])C([H])=O)C([H])=C1OC([H])([H])[H]",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[3.5144802,"('mona', 'PR100003')",179,8413272,13,0.826039852335,"/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","PR100003","4-Hydroxy-3-methoxycinnamaldehyde","[[65.0402, 77.0402, 79.0555, 91.0555, 105.0714, 107.0512, 118.0427, 119.0506, 133.0661, 136.0539, 146.0382, 147.0458, 161.0615, 179.0708], [9.517813, 10.769861, 17.84398, 76.750614, 20.649058, 16.789517, 21.017609, 68.959869, 23.873874, 18.959869, 25.839476, 100.0, 61.312449, 75.481163]]",4,179.07079,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C10H10O3",178.06299418,"DKZBBWMURDFHNE-NSCUHMNNSA-N","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","[H]OC1=C([H])C([H])=C(C([H])=C([H])C([H])=O)C([H])=C1OC([H])([H])[H]",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[3.7102613,"('mona', 'PR100003')",179,2668744,13,0.56884696998,"/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","PR100003","4-Hydroxy-3-methoxycinnamaldehyde","[[65.0402, 77.0402, 79.0555, 91.0555, 105.0714, 107.0512, 118.0427, 119.0506, 133.0661, 136.0539, 146.0382, 147.0458, 161.0615, 179.0708], [9.517813, 10.769861, 17.84398, 76.750614, 20.649058, 16.789517, 21.017609, 68.959869, 23.873874, 18.959869, 25.839476, 100.0, 61.312449, 75.481163]]",4,179.07079,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C10H10O3",178.06299418,"DKZBBWMURDFHNE-NSCUHMNNSA-N","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","[H]OC1=C([H])C([H])=C(C([H])=C([H])C([H])=O)C([H])=C1OC([H])([H])[H]",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[4.0215585,"('mona', 'PR100003')",179,18463484,10,0.564883210825,"/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","PR100003","4-Hydroxy-3-methoxycinnamaldehyde","[[65.0402, 77.0402, 79.0555, 91.0555, 105.0714, 107.0512, 118.0427, 119.0506, 133.0661, 136.0539, 146.0382, 147.0458, 161.0615, 179.0708], [9.517813, 10.769861, 17.84398, 76.750614, 20.649058, 16.789517, 21.017609, 68.959869, 23.873874, 18.959869, 25.839476, 100.0, 61.312449, 75.481163]]",4,179.07079,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C10H10O3",178.06299418,"DKZBBWMURDFHNE-NSCUHMNNSA-N","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","[H]OC1=C([H])C([H])=C(C([H])=C([H])C([H])=O)C([H])=C1OC([H])([H])[H]",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[3.5287686,"('nist', '1068949')",179,5529801,3,0.564464800155,"/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",1068949,"Coniferyl aldehyde",null,2,179.0703,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H10O3",178.062994,"DKZBBWMURDFHNE-NSCUHMNNSA-N","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","COC1=C(C=CC(=C1)C=CC=O)O",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[3.5287686,"('nist', '1068948')",179,5529801,4,0.540573150162,"/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",1068948,"Coniferyl aldehyde",null,2,179.0703,"positive","[M+H]+","Q-TOF",2,"Agilent QTOF 6530",null,"C10H10O3",178.062994,"DKZBBWMURDFHNE-NSCUHMNNSA-N","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","COC1=C(C=CC(=C1)C=CC=O)O",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[3.5287686,"('mona', 'PR100003')",179,5529801,13,0.724063245269,"/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","PR100003","4-Hydroxy-3-methoxycinnamaldehyde","[[65.0402, 77.0402, 79.0555, 91.0555, 105.0714, 107.0512, 118.0427, 119.0506, 133.0661, 136.0539, 146.0382, 147.0458, 161.0615, 179.0708], [9.517813, 10.769861, 17.84398, 76.750614, 20.649058, 16.789517, 21.017609, 68.959869, 23.873874, 18.959869, 25.839476, 100.0, 61.312449, 75.481163]]",4,179.07079,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C10H10O3",178.06299418,"DKZBBWMURDFHNE-NSCUHMNNSA-N","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","[H]OC1=C([H])C([H])=C(C([H])=C([H])C([H])=O)C([H])=C1OC([H])([H])[H]",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[3.7175683,"('mona', 'PR100003')",179,1576253.75,10,0.536874482185,"/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","PR100003","4-Hydroxy-3-methoxycinnamaldehyde","[[65.0402, 77.0402, 79.0555, 91.0555, 105.0714, 107.0512, 118.0427, 119.0506, 133.0661, 136.0539, 146.0382, 147.0458, 161.0615, 179.0708], [9.517813, 10.769861, 17.84398, 76.750614, 20.649058, 16.789517, 21.017609, 68.959869, 23.873874, 18.959869, 25.839476, 100.0, 61.312449, 75.481163]]",4,179.07079,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C10H10O3",178.06299418,"DKZBBWMURDFHNE-NSCUHMNNSA-N","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","[H]OC1=C([H])C([H])=C(C([H])=C([H])C([H])=O)C([H])=C1OC([H])([H])[H]",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[2.0888347,"('nist', '1227199')",179,2049634.375,8,0.572047852899,"/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",1227199,"6-Methoxychromanone",null,4,179.0703,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C10H10O3",178.062994,"LQIYOSKKKUPTRP-UHFFFAOYSA-N","InChI=1S/C10H10O3/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-3,6H,4-5H2,1H3","COC1=CC2=C(C=C1)OCCC2=O",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[2.0888347,"('nist', '1227215')",179,2049634.375,6,0.698167185794,"/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",1227215,"6-Methoxychromanone",null,4,179.0703,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C10H10O3",178.062994,"LQIYOSKKKUPTRP-UHFFFAOYSA-N","InChI=1S/C10H10O3/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-3,6H,4-5H2,1H3","COC1=CC2=C(C=C1)OCCC2=O",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[2.0888347,"('nist', '1227200')",179,2049634.375,9,0.582103290439,"/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",1227200,"6-Methoxychromanone",null,4,179.0703,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C10H10O3",178.062994,"LQIYOSKKKUPTRP-UHFFFAOYSA-N","InChI=1S/C10H10O3/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-3,6H,4-5H2,1H3","COC1=CC2=C(C=C1)OCCC2=O",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[4.0443076,"('mona', 'PR100003')",179,6325894.5,8,0.518300927633,"/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","PR100003","4-Hydroxy-3-methoxycinnamaldehyde","[[65.0402, 77.0402, 79.0555, 91.0555, 105.0714, 107.0512, 118.0427, 119.0506, 133.0661, 136.0539, 146.0382, 147.0458, 161.0615, 179.0708], [9.517813, 10.769861, 17.84398, 76.750614, 20.649058, 16.789517, 21.017609, 68.959869, 23.873874, 18.959869, 25.839476, 100.0, 61.312449, 75.481163]]",4,179.07079,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C10H10O3",178.06299418,"DKZBBWMURDFHNE-NSCUHMNNSA-N","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","[H]OC1=C([H])C([H])=C(C([H])=C([H])C([H])=O)C([H])=C1OC([H])([H])[H]",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[2.1814875,"('nist', '1227199')",179,3710661,9,0.588066186873,"/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",1227199,"6-Methoxychromanone",null,4,179.0703,"positive","[M+H]+","HCD",16,"Thermo Finnigan Velos Orbitrap",null,"C10H10O3",178.062994,"LQIYOSKKKUPTRP-UHFFFAOYSA-N","InChI=1S/C10H10O3/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-3,6H,4-5H2,1H3","COC1=CC2=C(C=C1)OCCC2=O",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[2.1814875,"('nist', '1227215')",179,3710661,7,0.752567931011,"/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",1227215,"6-Methoxychromanone",null,4,179.0703,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C10H10O3",178.062994,"LQIYOSKKKUPTRP-UHFFFAOYSA-N","InChI=1S/C10H10O3/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-3,6H,4-5H2,1H3","COC1=CC2=C(C=C1)OCCC2=O",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[2.1814875,"('nist', '1227200')",179,3710661,11,0.579649434516,"/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",1227200,"6-Methoxychromanone",null,4,179.0703,"positive","[M+H]+","HCD",19,"Thermo Finnigan Velos Orbitrap",null,"C10H10O3",178.062994,"LQIYOSKKKUPTRP-UHFFFAOYSA-N","InChI=1S/C10H10O3/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-3,6H,4-5H2,1H3","COC1=CC2=C(C=C1)OCCC2=O",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[4.0483277,"('mona', 'PR100003')",179,5048190.5,12,0.534148204492,"/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","mona","PR100003","4-Hydroxy-3-methoxycinnamaldehyde","[[65.0402, 77.0402, 79.0555, 91.0555, 105.0714, 107.0512, 118.0427, 119.0506, 133.0661, 136.0539, 146.0382, 147.0458, 161.0615, 179.0708], [9.517813, 10.769861, 17.84398, 76.750614, 20.649058, 16.789517, 21.017609, 68.959869, 23.873874, 18.959869, 25.839476, 100.0, 61.312449, 75.481163]]",4,179.07079,"positive","[M+H]+","LOW-ENERGY CID","Ramp 5-60 V",null,"LC-ESI-QTOF","C10H10O3",178.06299418,"DKZBBWMURDFHNE-NSCUHMNNSA-N","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+","[H]OC1=C([H])C([H])=C(C([H])=C([H])C([H])=O)C([H])=C1OC([H])([H])[H]",5124,"AN2","WaterND",-65387.9619125,26114.8821968,-2.50385819931,0.0462860362202,"179.0717@2.99",0.154314437363,179,2.99]
[5.4394587,"('nist', '1111665')",365,4814388,3,0.572078724415,"/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",1111665,"11.beta.,17.alpha.,20.beta.,21-Tetrahydroxypregn-4-en-3-one",null,3,365.2323,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C21H32O5",364.224974,"AWWCEQOCFFQUKS-RNEBMOADSA-N","InChI=1S/C21H32O5/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/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14?,15?,16-,17-,18?,19-,20-,21-/m0/s1","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O",3181,"AN2","WaterND",-890155.060462,353820.804686,-2.51583583744,0.0455425957462,"365.2179@2.24",0.152577929797,365,2.24]
[5.466362,"('nist', '1111666')",365,1981529.625,3,0.587111668559,"/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",1111666,"11.beta.,17.alpha.,20.beta.,21-Tetrahydroxypregn-4-en-3-one",null,3,365.2323,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C21H32O5",364.224974,"AWWCEQOCFFQUKS-RNEBMOADSA-N","InChI=1S/C21H32O5/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/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14?,15?,16-,17-,18?,19-,20-,21-/m0/s1","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O",3181,"AN2","WaterND",-890155.060462,353820.804686,-2.51583583744,0.0455425957462,"365.2179@2.24",0.152577929797,365,2.24]
[5.466362,"('nist', '1111750')",365,1981529.625,3,0.732526143992,"/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",1111750,"4-Pregnen-11,17,20,21-tetrol-3-one",null,3,365.2323,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C21H32O5",364.224974,"AWWCEQOCFFQUKS-ZYKJJWMMSA-N","InChI=1S/C21H32O5/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/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14?,15?,16?,17?,18?,19-,20-,21+/m0/s1","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O",3181,"AN2","WaterND",-890155.060462,353820.804686,-2.51583583744,0.0455425957462,"365.2179@2.24",0.152577929797,365,2.24]
[5.4419395,"('nist', '1111665')",365,5759611,3,0.566791957789,"/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",1111665,"11.beta.,17.alpha.,20.beta.,21-Tetrahydroxypregn-4-en-3-one",null,3,365.2323,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C21H32O5",364.224974,"AWWCEQOCFFQUKS-RNEBMOADSA-N","InChI=1S/C21H32O5/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/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14?,15?,16-,17-,18?,19-,20-,21-/m0/s1","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O",3181,"AN2","WaterND",-890155.060462,353820.804686,-2.51583583744,0.0455425957462,"365.2179@2.24",0.152577929797,365,2.24]
[5.449749,"('nist', '1111665')",365,8515554,3,0.528843496763,"/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",1111665,"11.beta.,17.alpha.,20.beta.,21-Tetrahydroxypregn-4-en-3-one",null,3,365.2323,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C21H32O5",364.224974,"AWWCEQOCFFQUKS-RNEBMOADSA-N","InChI=1S/C21H32O5/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/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14?,15?,16-,17-,18?,19-,20-,21-/m0/s1","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O",3181,"AN2","WaterND",-890155.060462,353820.804686,-2.51583583744,0.0455425957462,"365.2179@2.24",0.152577929797,365,2.24]
[5.4362149,"('nist', '1111665')",365,5371786,3,0.566686960569,"/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",1111665,"11.beta.,17.alpha.,20.beta.,21-Tetrahydroxypregn-4-en-3-one",null,3,365.2323,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C21H32O5",364.224974,"AWWCEQOCFFQUKS-RNEBMOADSA-N","InChI=1S/C21H32O5/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/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14?,15?,16-,17-,18?,19-,20-,21-/m0/s1","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O",3181,"AN2","WaterND",-890155.060462,353820.804686,-2.51583583744,0.0455425957462,"365.2179@2.24",0.152577929797,365,2.24]
[5.4362149,"('nist', '1111751')",365,5371786,3,0.55151998479,"/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",1111751,"4-Pregnen-11,17,20,21-tetrol-3-one",null,3,365.2323,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C21H32O5",364.224974,"AWWCEQOCFFQUKS-ZYKJJWMMSA-N","InChI=1S/C21H32O5/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/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14?,15?,16?,17?,18?,19-,20-,21+/m0/s1","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O",3181,"AN2","WaterND",-890155.060462,353820.804686,-2.51583583744,0.0455425957462,"365.2179@2.24",0.152577929797,365,2.24]
[5.4362149,"('nist', '1111750')",365,5371786,3,0.641968452889,"/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",1111750,"4-Pregnen-11,17,20,21-tetrol-3-one",null,3,365.2323,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C21H32O5",364.224974,"AWWCEQOCFFQUKS-ZYKJJWMMSA-N","InChI=1S/C21H32O5/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/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14?,15?,16?,17?,18?,19-,20-,21+/m0/s1","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O",3181,"AN2","WaterND",-890155.060462,353820.804686,-2.51583583744,0.0455425957462,"365.2179@2.24",0.152577929797,365,2.24]
[5.4536796,"('nist', '1111751')",365,4431247,3,0.573659534411,"/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",1111751,"4-Pregnen-11,17,20,21-tetrol-3-one",null,3,365.2323,"positive","[M+H]+","Q-TOF",17,"Agilent QTOF 6530",null,"C21H32O5",364.224974,"AWWCEQOCFFQUKS-ZYKJJWMMSA-N","InChI=1S/C21H32O5/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/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14?,15?,16?,17?,18?,19-,20-,21+/m0/s1","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O",3181,"AN2","WaterND",-890155.060462,353820.804686,-2.51583583744,0.0455425957462,"365.2179@2.24",0.152577929797,365,2.24]
[5.4536796,"('nist', '1111750')",365,4431247,3,0.68916107042,"/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",1111750,"4-Pregnen-11,17,20,21-tetrol-3-one",null,3,365.2323,"positive","[M+H]+","Q-TOF",15,"Agilent QTOF 6530",null,"C21H32O5",364.224974,"AWWCEQOCFFQUKS-ZYKJJWMMSA-N","InChI=1S/C21H32O5/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/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14?,15?,16?,17?,18?,19-,20-,21+/m0/s1","CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O",3181,"AN2","WaterND",-890155.060462,353820.804686,-2.51583583744,0.0455425957462,"365.2179@2.24",0.152577929797,365,2.24]
[2.6353064,"('metatlas', 'c80cc7d54e83461ab3224d4f91bc987f')",130,14210300,6,0.589479042083,"/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","metatlas","c80cc7d54e83461ab3224d4f91bc987f","l-Pipecolic acid","[[56.0483, 56.0504, 58.7768, 58.8451, 67.609, 69.9502, 73.4797, 84.0816, 85.0849, 130.087, 131.09], [44413.2, 429597.0, 271493.0, 43646.3, 51206.8, 50646.6, 45455.1, 42418200.0, 1357210.0, 21044900.0, 953923.0]]",4,130.086,"positive",null,"cid",0,null,null,"C6H11NO2",129.078978592,"HXEACLLIILLPRG-YFKPBYRVSA-N","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1",null,4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.6353064,"('nist', '1187780')",130,14210300,3,0.62071664957,"/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",1187780,"L-Lysine",null,4,130.0863,"positive","[M+H-NH3]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C6H14N2O2",146.105528,"KDXKERNSBIXSRK-UHFFFAOYSA-N","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)","C(CCN)CC(C(=O)O)N",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.6353064,"('nist', '1162599')",130,14210300,4,0.587053261074,"/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",1162599,"L-Pipecolic acid",null,4,130.0863,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C6H11NO2",129.078979,"HXEACLLIILLPRG-YFKPBYRVSA-N","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1","C1CCNC(C1)C(=O)O",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.6353064,"('nist', '1187784')",130,14210300,3,0.50504938178,"/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",1187784,"L-Lysine",null,4,130.0863,"positive","[M+H-NH3]+","HCD",28,"Thermo Finnigan Elite Orbitrap",null,"C6H14N2O2",146.105528,"KDXKERNSBIXSRK-UHFFFAOYSA-N","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)","C(CCN)CC(C(=O)O)N",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.6353064,"('nist', '1187782')",130,14210300,4,0.574248941568,"/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",1187782,"L-Lysine",null,4,130.0863,"positive","[M+H-NH3]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C6H14N2O2",146.105528,"KDXKERNSBIXSRK-UHFFFAOYSA-N","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)","C(CCN)CC(C(=O)O)N",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.6353064,"('nist', '1162597')",130,14210300,3,0.597807618714,"/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",1162597,"L-Pipecolic acid",null,4,130.0863,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C6H11NO2",129.078979,"HXEACLLIILLPRG-YFKPBYRVSA-N","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1","C1CCNC(C1)C(=O)O",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.6353064,"('nist', '1187781')",130,14210300,3,0.633705653903,"/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",1187781,"L-Lysine",null,4,130.0863,"positive","[M+H-NH3]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C6H14N2O2",146.105528,"KDXKERNSBIXSRK-UHFFFAOYSA-N","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)","C(CCN)CC(C(=O)O)N",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.6353064,"('nist', '1162600')",130,14210300,4,0.542595407585,"/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",1162600,"L-Pipecolic acid",null,4,130.0863,"positive","[M+H]+","HCD",24,"Thermo Finnigan Elite Orbitrap",null,"C6H11NO2",129.078979,"HXEACLLIILLPRG-YFKPBYRVSA-N","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1","C1CCNC(C1)C(=O)O",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.6353064,"('nist', '1162598')",130,14210300,3,0.602278258906,"/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",1162598,"L-Pipecolic acid",null,4,130.0863,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C6H11NO2",129.078979,"HXEACLLIILLPRG-YFKPBYRVSA-N","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1","C1CCNC(C1)C(=O)O",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.6353064,"('nist', '1162596')",130,14210300,3,0.511738167115,"/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",1162596,"L-Pipecolic acid",null,4,130.0863,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C6H11NO2",129.078979,"HXEACLLIILLPRG-YFKPBYRVSA-N","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1","C1CCNC(C1)C(=O)O",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.6353064,"('nist', '1187783')",130,14210300,4,0.524687714302,"/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",1187783,"L-Lysine",null,4,130.0863,"positive","[M+H-NH3]+","HCD",23,"Thermo Finnigan Elite Orbitrap",null,"C6H14N2O2",146.105528,"KDXKERNSBIXSRK-UHFFFAOYSA-N","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)","C(CCN)CC(C(=O)O)N",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.6353064,"('mona', 'PR100437')",130,14210300,4,0.534896150209,"/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","PR100437","DL-Pipecolinic acid","[[55.0568, 56.0504, 67.0547, 69.0603, 82.0663, 83.9932, 84.0312, 84.0506, 84.0818, 84.6501, 85.0601, 130.0868], [0.503365, 6.377672, 2.480206, 1.30285, 1.169042, 0.504751, 0.559382, 0.715954, 100.0, 0.507324, 0.512668, 0.79137]]",4,130.08677,"positive","[M+H]+","LOW-ENERGY CID","30 V",null,"LC-ESI-QTOF","C6H11NO2",129.078978592,"HXEACLLIILLPRG-UHFFFAOYSA-N","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)","[H]OC(=O)C1([H])N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.635376,"('metatlas', 'c80cc7d54e83461ab3224d4f91bc987f')",130,12616639,5,0.6534271692,"/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","metatlas","c80cc7d54e83461ab3224d4f91bc987f","l-Pipecolic acid","[[56.0483, 56.0504, 58.7768, 58.8451, 67.609, 69.9502, 73.4797, 84.0816, 85.0849, 130.087, 131.09], [44413.2, 429597.0, 271493.0, 43646.3, 51206.8, 50646.6, 45455.1, 42418200.0, 1357210.0, 21044900.0, 953923.0]]",4,130.086,"positive",null,"cid",0,null,null,"C6H11NO2",129.078978592,"HXEACLLIILLPRG-YFKPBYRVSA-N","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1",null,4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
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[2.7131938,"('nist', '1187780')",130,4612541.5,3,0.614556050594,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1187780,"L-Lysine",null,4,130.0863,"positive","[M+H-NH3]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C6H14N2O2",146.105528,"KDXKERNSBIXSRK-UHFFFAOYSA-N","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)","C(CCN)CC(C(=O)O)N",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.7131938,"('nist', '1162599')",130,4612541.5,3,0.524934780793,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1162599,"L-Pipecolic acid",null,4,130.0863,"positive","[M+H]+","HCD",20,"Thermo Finnigan Elite Orbitrap",null,"C6H11NO2",129.078979,"HXEACLLIILLPRG-YFKPBYRVSA-N","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1","C1CCNC(C1)C(=O)O",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.7131938,"('nist', '1187782')",130,4612541.5,3,0.515856822538,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1187782,"L-Lysine",null,4,130.0863,"positive","[M+H-NH3]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C6H14N2O2",146.105528,"KDXKERNSBIXSRK-UHFFFAOYSA-N","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)","C(CCN)CC(C(=O)O)N",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.7131938,"('nist', '1162597')",130,4612541.5,3,0.605320045875,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1162597,"L-Pipecolic acid",null,4,130.0863,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C6H11NO2",129.078979,"HXEACLLIILLPRG-YFKPBYRVSA-N","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1","C1CCNC(C1)C(=O)O",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.7131938,"('nist', '1187781')",130,4612541.5,3,0.595246400205,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1187781,"L-Lysine",null,4,130.0863,"positive","[M+H-NH3]+","HCD",15,"Thermo Finnigan Elite Orbitrap",null,"C6H14N2O2",146.105528,"KDXKERNSBIXSRK-UHFFFAOYSA-N","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)","C(CCN)CC(C(=O)O)N",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.7131938,"('nist', '1162598')",130,4612541.5,3,0.598140773766,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1162598,"L-Pipecolic acid",null,4,130.0863,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C6H11NO2",129.078979,"HXEACLLIILLPRG-YFKPBYRVSA-N","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1","C1CCNC(C1)C(=O)O",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.7131938,"('nist', '1162596')",130,4612541.5,3,0.548068084693,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_35_MaizeRoot-WT-Drought_C_MeOH__102040eV_80to1200_S1_Run47_spectral_hits.csv.gz","nist",1162596,"L-Pipecolic acid",null,4,130.0863,"positive","[M+H]+","HCD",10,"Thermo Finnigan Elite Orbitrap",null,"C6H11NO2",129.078979,"HXEACLLIILLPRG-YFKPBYRVSA-N","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1","C1CCNC(C1)C(=O)O",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.6170849,"('metatlas', 'c80cc7d54e83461ab3224d4f91bc987f')",130,14408069,5,0.536980836207,"/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","metatlas","c80cc7d54e83461ab3224d4f91bc987f","l-Pipecolic acid","[[56.0483, 56.0504, 58.7768, 58.8451, 67.609, 69.9502, 73.4797, 84.0816, 85.0849, 130.087, 131.09], [44413.2, 429597.0, 271493.0, 43646.3, 51206.8, 50646.6, 45455.1, 42418200.0, 1357210.0, 21044900.0, 953923.0]]",4,130.086,"positive",null,"cid",0,null,null,"C6H11NO2",129.078978592,"HXEACLLIILLPRG-YFKPBYRVSA-N","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1",null,4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.6170849,"('nist', '1187780')",130,14408069,3,0.505279121156,"/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",1187780,"L-Lysine",null,4,130.0863,"positive","[M+H-NH3]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C6H14N2O2",146.105528,"KDXKERNSBIXSRK-UHFFFAOYSA-N","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)","C(CCN)CC(C(=O)O)N",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[2.6170849,"('nist', '1162597')",130,14408069,3,0.503399754482,"/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",1162597,"L-Pipecolic acid",null,4,130.0863,"positive","[M+H]+","HCD",13,"Thermo Finnigan Elite Orbitrap",null,"C6H11NO2",129.078979,"HXEACLLIILLPRG-YFKPBYRVSA-N","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1","C1CCNC(C1)C(=O)O",4025,"AN2","WaterND",-769176.178425,278610.245403,-2.76076056469,0.032820983142,"130.0876@3.10",0.123807980342,130,3.1]
[4.4976907,"('metatlas', '10b901a65a7f4283846753e14db2d219')",195,8726721,6,0.693425577897,"/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","metatlas","10b901a65a7f4283846753e14db2d219","ferulic acid","[[50.8404, 51.2402, 68.7763, 69.3156, 72.0815, 80.9396, 89.0604, 103.37, 117.034, 135.081, 141.902, 145.029, 146.059, 149.06, 153.055, 154.979, 177.055, 178.059, 179.034, 180.038, 193.577, 194.058, 194.085, 194.118, 195.063, 195.186], [1412.57, 1395.1, 1504.08, 1676.12, 2170.39, 1848.65, 9351.73, 1724.1, 2170.05, 2112.26, 1804.26, 37641.6, 2736.86, 14112.4, 7354.9, 2885.03, 137295.0, 3302.76, 3372.87, 1800.2, 2440.46, 15048.8, 12951.7, 8897.39, 4104.07, 9940.02]]",4,195.065,"positive",null,"cid",0,null,null,"C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",null,3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4976907,"('metatlas', '10b901a65a7f4283846753e14db2d219')",195,8726721,6,0.693425577897,"/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","metatlas","10b901a65a7f4283846753e14db2d219","ferulic acid","[[50.8404, 51.2402, 68.7763, 69.3156, 72.0815, 80.9396, 89.0604, 103.37, 117.034, 135.081, 141.902, 145.029, 146.059, 149.06, 153.055, 154.979, 177.055, 178.059, 179.034, 180.038, 193.577, 194.058, 194.085, 194.118, 195.063, 195.186], [1412.57, 1395.1, 1504.08, 1676.12, 2170.39, 1848.65, 9351.73, 1724.1, 2170.05, 2112.26, 1804.26, 37641.6, 2736.86, 14112.4, 7354.9, 2885.03, 137295.0, 3302.76, 3372.87, 1800.2, 2440.46, 15048.8, 12951.7, 8897.39, 4104.07, 9940.02]]",4,195.065,"positive",null,"cid",0,null,null,"C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",null,5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4976907,"('nist', '1068686')",195,8726721,3,0.638231729233,"/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",1068686,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",8,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4976907,"('nist', '1068686')",195,8726721,3,0.638231729233,"/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",1068686,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",8,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4976907,"('nist', '1068691')",195,8726721,9,0.535861249974,"/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",1068691,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",18,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4976907,"('nist', '1068691')",195,8726721,9,0.535861249974,"/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",1068691,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",18,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4976907,"('nist', '1069047')",195,8726721,4,0.621781214431,"/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",1069047,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4976907,"('nist', '1069047')",195,8726721,4,0.621781214431,"/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",1069047,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4976907,"('nist', '1069048')",195,8726721,3,0.609048012096,"/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",1069048,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",8,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4976907,"('nist', '1069048')",195,8726721,3,0.609048012096,"/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",1069048,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",8,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4976907,"('nist', '1069046')",195,8726721,4,0.580472425579,"/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",1069046,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4976907,"('nist', '1069046')",195,8726721,4,0.580472425579,"/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",1069046,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4976907,"('nist', '1068683')",195,8726721,5,0.532535064577,"/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",1068683,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",2,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4976907,"('nist', '1068683')",195,8726721,5,0.532535064577,"/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",1068683,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",2,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4976907,"('nist', '1068684')",195,8726721,3,0.597098788705,"/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",1068684,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4976907,"('nist', '1068684')",195,8726721,3,0.597098788705,"/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",1068684,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4976907,"('nist', '1068685')",195,8726721,4,0.63241044787,"/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",1068685,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4976907,"('nist', '1068685')",195,8726721,4,0.63241044787,"/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",1068685,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4976907,"('mona', 'PR100005')",195,8726721,4,0.551280165175,"/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","PR100005","trans-4-Hydroxy-3-methoxycinnamate","[[145.0324, 149.0614, 177.0544, 194.9949, 195.0657], [11.24, 6.524, 34.25, 6.052, 47.05]]",4,195.06571,"positive","[M+H]+","LOW-ENERGY CID","30 V",null,"LC-ESI-QTOF","C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","[H]OC(=O)C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4976907,"('mona', 'PR100005')",195,8726721,4,0.551280165175,"/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","PR100005","trans-4-Hydroxy-3-methoxycinnamate","[[145.0324, 149.0614, 177.0544, 194.9949, 195.0657], [11.24, 6.524, 34.25, 6.052, 47.05]]",4,195.06571,"positive","[M+H]+","LOW-ENERGY CID","30 V",null,"LC-ESI-QTOF","C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","[H]OC(=O)C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4961552,"('metatlas', '10b901a65a7f4283846753e14db2d219')",195,11921628,7,0.669292650205,"/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","metatlas","10b901a65a7f4283846753e14db2d219","ferulic acid","[[50.8404, 51.2402, 68.7763, 69.3156, 72.0815, 80.9396, 89.0604, 103.37, 117.034, 135.081, 141.902, 145.029, 146.059, 149.06, 153.055, 154.979, 177.055, 178.059, 179.034, 180.038, 193.577, 194.058, 194.085, 194.118, 195.063, 195.186], [1412.57, 1395.1, 1504.08, 1676.12, 2170.39, 1848.65, 9351.73, 1724.1, 2170.05, 2112.26, 1804.26, 37641.6, 2736.86, 14112.4, 7354.9, 2885.03, 137295.0, 3302.76, 3372.87, 1800.2, 2440.46, 15048.8, 12951.7, 8897.39, 4104.07, 9940.02]]",4,195.065,"positive",null,"cid",0,null,null,"C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",null,3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4961552,"('metatlas', '10b901a65a7f4283846753e14db2d219')",195,11921628,7,0.669292650205,"/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","metatlas","10b901a65a7f4283846753e14db2d219","ferulic acid","[[50.8404, 51.2402, 68.7763, 69.3156, 72.0815, 80.9396, 89.0604, 103.37, 117.034, 135.081, 141.902, 145.029, 146.059, 149.06, 153.055, 154.979, 177.055, 178.059, 179.034, 180.038, 193.577, 194.058, 194.085, 194.118, 195.063, 195.186], [1412.57, 1395.1, 1504.08, 1676.12, 2170.39, 1848.65, 9351.73, 1724.1, 2170.05, 2112.26, 1804.26, 37641.6, 2736.86, 14112.4, 7354.9, 2885.03, 137295.0, 3302.76, 3372.87, 1800.2, 2440.46, 15048.8, 12951.7, 8897.39, 4104.07, 9940.02]]",4,195.065,"positive",null,"cid",0,null,null,"C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",null,5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4961552,"('nist', '1068691')",195,11921628,9,0.545582854457,"/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",1068691,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",18,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4961552,"('nist', '1068691')",195,11921628,9,0.545582854457,"/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",1068691,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",18,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4961552,"('nist', '1069047')",195,11921628,3,0.608372661392,"/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",1069047,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4961552,"('nist', '1069047')",195,11921628,3,0.608372661392,"/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",1069047,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4961552,"('nist', '1069046')",195,11921628,3,0.554766285156,"/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",1069046,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4961552,"('nist', '1069046')",195,11921628,3,0.554766285156,"/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",1069046,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4961552,"('nist', '1068685')",195,11921628,3,0.618226979595,"/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",1068685,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4961552,"('nist', '1068685')",195,11921628,3,0.618226979595,"/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",1068685,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4961552,"('mona', 'PR100005')",195,11921628,4,0.548314699488,"/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","PR100005","trans-4-Hydroxy-3-methoxycinnamate","[[145.0324, 149.0614, 177.0544, 194.9949, 195.0657], [11.24, 6.524, 34.25, 6.052, 47.05]]",4,195.06571,"positive","[M+H]+","LOW-ENERGY CID","30 V",null,"LC-ESI-QTOF","C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","[H]OC(=O)C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4961552,"('mona', 'PR100005')",195,11921628,4,0.548314699488,"/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","PR100005","trans-4-Hydroxy-3-methoxycinnamate","[[145.0324, 149.0614, 177.0544, 194.9949, 195.0657], [11.24, 6.524, 34.25, 6.052, 47.05]]",4,195.06571,"positive","[M+H]+","LOW-ENERGY CID","30 V",null,"LC-ESI-QTOF","C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","[H]OC(=O)C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4995307,"('metatlas', '10b901a65a7f4283846753e14db2d219')",195,10992100,8,0.698190698819,"/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","metatlas","10b901a65a7f4283846753e14db2d219","ferulic acid","[[50.8404, 51.2402, 68.7763, 69.3156, 72.0815, 80.9396, 89.0604, 103.37, 117.034, 135.081, 141.902, 145.029, 146.059, 149.06, 153.055, 154.979, 177.055, 178.059, 179.034, 180.038, 193.577, 194.058, 194.085, 194.118, 195.063, 195.186], [1412.57, 1395.1, 1504.08, 1676.12, 2170.39, 1848.65, 9351.73, 1724.1, 2170.05, 2112.26, 1804.26, 37641.6, 2736.86, 14112.4, 7354.9, 2885.03, 137295.0, 3302.76, 3372.87, 1800.2, 2440.46, 15048.8, 12951.7, 8897.39, 4104.07, 9940.02]]",4,195.065,"positive",null,"cid",0,null,null,"C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",null,3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4995307,"('metatlas', '10b901a65a7f4283846753e14db2d219')",195,10992100,8,0.698190698819,"/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","metatlas","10b901a65a7f4283846753e14db2d219","ferulic acid","[[50.8404, 51.2402, 68.7763, 69.3156, 72.0815, 80.9396, 89.0604, 103.37, 117.034, 135.081, 141.902, 145.029, 146.059, 149.06, 153.055, 154.979, 177.055, 178.059, 179.034, 180.038, 193.577, 194.058, 194.085, 194.118, 195.063, 195.186], [1412.57, 1395.1, 1504.08, 1676.12, 2170.39, 1848.65, 9351.73, 1724.1, 2170.05, 2112.26, 1804.26, 37641.6, 2736.86, 14112.4, 7354.9, 2885.03, 137295.0, 3302.76, 3372.87, 1800.2, 2440.46, 15048.8, 12951.7, 8897.39, 4104.07, 9940.02]]",4,195.065,"positive",null,"cid",0,null,null,"C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",null,5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4995307,"('nist', '1228051')",195,10992100,3,0.520273487344,"/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",1228051,"Resodiacetophenone",null,4,195.0652,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C10H10O4",194.057909,"GEYCQLIOGQPPFM-UHFFFAOYSA-N","InChI=1S/C10H10O4/c1-5(11)7-3-8(6(2)12)10(14)4-9(7)13/h3-4,13-14H,1-2H3","CC(=O)C1=CC(=C(C=C1O)O)C(=O)C",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4995307,"('nist', '1228051')",195,10992100,3,0.520273487344,"/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",1228051,"Resodiacetophenone",null,4,195.0652,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C10H10O4",194.057909,"GEYCQLIOGQPPFM-UHFFFAOYSA-N","InChI=1S/C10H10O4/c1-5(11)7-3-8(6(2)12)10(14)4-9(7)13/h3-4,13-14H,1-2H3","CC(=O)C1=CC(=C(C=C1O)O)C(=O)C",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4995307,"('mona', 'PR100005')",195,10992100,4,0.580351284719,"/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","PR100005","trans-4-Hydroxy-3-methoxycinnamate","[[145.0324, 149.0614, 177.0544, 194.9949, 195.0657], [11.24, 6.524, 34.25, 6.052, 47.05]]",4,195.06571,"positive","[M+H]+","LOW-ENERGY CID","30 V",null,"LC-ESI-QTOF","C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","[H]OC(=O)C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4995307,"('mona', 'PR100005')",195,10992100,4,0.580351284719,"/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","PR100005","trans-4-Hydroxy-3-methoxycinnamate","[[145.0324, 149.0614, 177.0544, 194.9949, 195.0657], [11.24, 6.524, 34.25, 6.052, 47.05]]",4,195.06571,"positive","[M+H]+","LOW-ENERGY CID","30 V",null,"LC-ESI-QTOF","C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","[H]OC(=O)C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.5281934,"('metatlas', '10b901a65a7f4283846753e14db2d219')",195,2987434.75,9,0.701865201955,"/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","metatlas","10b901a65a7f4283846753e14db2d219","ferulic acid","[[50.8404, 51.2402, 68.7763, 69.3156, 72.0815, 80.9396, 89.0604, 103.37, 117.034, 135.081, 141.902, 145.029, 146.059, 149.06, 153.055, 154.979, 177.055, 178.059, 179.034, 180.038, 193.577, 194.058, 194.085, 194.118, 195.063, 195.186], [1412.57, 1395.1, 1504.08, 1676.12, 2170.39, 1848.65, 9351.73, 1724.1, 2170.05, 2112.26, 1804.26, 37641.6, 2736.86, 14112.4, 7354.9, 2885.03, 137295.0, 3302.76, 3372.87, 1800.2, 2440.46, 15048.8, 12951.7, 8897.39, 4104.07, 9940.02]]",4,195.065,"positive",null,"cid",0,null,null,"C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",null,3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.5281934,"('metatlas', '10b901a65a7f4283846753e14db2d219')",195,2987434.75,9,0.701865201955,"/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","metatlas","10b901a65a7f4283846753e14db2d219","ferulic acid","[[50.8404, 51.2402, 68.7763, 69.3156, 72.0815, 80.9396, 89.0604, 103.37, 117.034, 135.081, 141.902, 145.029, 146.059, 149.06, 153.055, 154.979, 177.055, 178.059, 179.034, 180.038, 193.577, 194.058, 194.085, 194.118, 195.063, 195.186], [1412.57, 1395.1, 1504.08, 1676.12, 2170.39, 1848.65, 9351.73, 1724.1, 2170.05, 2112.26, 1804.26, 37641.6, 2736.86, 14112.4, 7354.9, 2885.03, 137295.0, 3302.76, 3372.87, 1800.2, 2440.46, 15048.8, 12951.7, 8897.39, 4104.07, 9940.02]]",4,195.065,"positive",null,"cid",0,null,null,"C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",null,5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.5281934,"('nist', '1068686')",195,2987434.75,3,0.729786927973,"/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",1068686,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",8,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.5281934,"('nist', '1068686')",195,2987434.75,3,0.729786927973,"/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",1068686,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",8,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.5281934,"('nist', '1068691')",195,2987434.75,7,0.508160693133,"/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",1068691,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",18,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.5281934,"('nist', '1068691')",195,2987434.75,7,0.508160693133,"/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",1068691,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",18,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.5281934,"('nist', '1069045')",195,2987434.75,3,0.559576413424,"/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",1069045,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",2,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.5281934,"('nist', '1069045')",195,2987434.75,3,0.559576413424,"/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",1069045,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",2,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.5281934,"('nist', '1069047')",195,2987434.75,4,0.694057055179,"/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",1069047,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.5281934,"('nist', '1069047')",195,2987434.75,4,0.694057055179,"/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",1069047,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.5281934,"('nist', '1069048')",195,2987434.75,3,0.697766687811,"/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",1069048,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",8,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.5281934,"('nist', '1069048')",195,2987434.75,3,0.697766687811,"/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",1069048,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",8,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.5281934,"('nist', '1069046')",195,2987434.75,4,0.646747044904,"/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",1069046,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.5281934,"('nist', '1069046')",195,2987434.75,4,0.646747044904,"/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",1069046,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.5281934,"('nist', '1228051')",195,2987434.75,3,0.512078210055,"/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",1228051,"Resodiacetophenone",null,4,195.0652,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C10H10O4",194.057909,"GEYCQLIOGQPPFM-UHFFFAOYSA-N","InChI=1S/C10H10O4/c1-5(11)7-3-8(6(2)12)10(14)4-9(7)13/h3-4,13-14H,1-2H3","CC(=O)C1=CC(=C(C=C1O)O)C(=O)C",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.5281934,"('nist', '1228051')",195,2987434.75,3,0.512078210055,"/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",1228051,"Resodiacetophenone",null,4,195.0652,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C10H10O4",194.057909,"GEYCQLIOGQPPFM-UHFFFAOYSA-N","InChI=1S/C10H10O4/c1-5(11)7-3-8(6(2)12)10(14)4-9(7)13/h3-4,13-14H,1-2H3","CC(=O)C1=CC(=C(C=C1O)O)C(=O)C",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.5281934,"('nist', '1068683')",195,2987434.75,5,0.605375840471,"/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",1068683,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",2,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.5281934,"('nist', '1068683')",195,2987434.75,5,0.605375840471,"/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",1068683,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",2,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.5281934,"('nist', '1068685')",195,2987434.75,3,0.731396077508,"/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",1068685,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.5281934,"('nist', '1068685')",195,2987434.75,3,0.731396077508,"/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",1068685,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.5281934,"('mona', 'PR100005')",195,2987434.75,4,0.5870029926,"/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","PR100005","trans-4-Hydroxy-3-methoxycinnamate","[[145.0324, 149.0614, 177.0544, 194.9949, 195.0657], [11.24, 6.524, 34.25, 6.052, 47.05]]",4,195.06571,"positive","[M+H]+","LOW-ENERGY CID","30 V",null,"LC-ESI-QTOF","C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","[H]OC(=O)C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.5281934,"('mona', 'PR100005')",195,2987434.75,4,0.5870029926,"/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","PR100005","trans-4-Hydroxy-3-methoxycinnamate","[[145.0324, 149.0614, 177.0544, 194.9949, 195.0657], [11.24, 6.524, 34.25, 6.052, 47.05]]",4,195.06571,"positive","[M+H]+","LOW-ENERGY CID","30 V",null,"LC-ESI-QTOF","C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","[H]OC(=O)C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[5.075865,"('metatlas', '10b901a65a7f4283846753e14db2d219')",195,3148782.5,8,0.653115420806,"/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","metatlas","10b901a65a7f4283846753e14db2d219","ferulic acid","[[50.8404, 51.2402, 68.7763, 69.3156, 72.0815, 80.9396, 89.0604, 103.37, 117.034, 135.081, 141.902, 145.029, 146.059, 149.06, 153.055, 154.979, 177.055, 178.059, 179.034, 180.038, 193.577, 194.058, 194.085, 194.118, 195.063, 195.186], [1412.57, 1395.1, 1504.08, 1676.12, 2170.39, 1848.65, 9351.73, 1724.1, 2170.05, 2112.26, 1804.26, 37641.6, 2736.86, 14112.4, 7354.9, 2885.03, 137295.0, 3302.76, 3372.87, 1800.2, 2440.46, 15048.8, 12951.7, 8897.39, 4104.07, 9940.02]]",4,195.065,"positive",null,"cid",0,null,null,"C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",null,3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[5.075865,"('metatlas', '10b901a65a7f4283846753e14db2d219')",195,3148782.5,8,0.653115420806,"/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","metatlas","10b901a65a7f4283846753e14db2d219","ferulic acid","[[50.8404, 51.2402, 68.7763, 69.3156, 72.0815, 80.9396, 89.0604, 103.37, 117.034, 135.081, 141.902, 145.029, 146.059, 149.06, 153.055, 154.979, 177.055, 178.059, 179.034, 180.038, 193.577, 194.058, 194.085, 194.118, 195.063, 195.186], [1412.57, 1395.1, 1504.08, 1676.12, 2170.39, 1848.65, 9351.73, 1724.1, 2170.05, 2112.26, 1804.26, 37641.6, 2736.86, 14112.4, 7354.9, 2885.03, 137295.0, 3302.76, 3372.87, 1800.2, 2440.46, 15048.8, 12951.7, 8897.39, 4104.07, 9940.02]]",4,195.065,"positive",null,"cid",0,null,null,"C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",null,5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[5.075865,"('mona', 'PR100005')",195,3148782.5,4,0.521897428158,"/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","PR100005","trans-4-Hydroxy-3-methoxycinnamate","[[145.0324, 149.0614, 177.0544, 194.9949, 195.0657], [11.24, 6.524, 34.25, 6.052, 47.05]]",4,195.06571,"positive","[M+H]+","LOW-ENERGY CID","30 V",null,"LC-ESI-QTOF","C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","[H]OC(=O)C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[5.075865,"('mona', 'PR100005')",195,3148782.5,4,0.521897428158,"/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","PR100005","trans-4-Hydroxy-3-methoxycinnamate","[[145.0324, 149.0614, 177.0544, 194.9949, 195.0657], [11.24, 6.524, 34.25, 6.052, 47.05]]",4,195.06571,"positive","[M+H]+","LOW-ENERGY CID","30 V",null,"LC-ESI-QTOF","C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","[H]OC(=O)C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[5.0781422,"('metatlas', '10b901a65a7f4283846753e14db2d219')",195,2858317.25,8,0.726787858479,"/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","metatlas","10b901a65a7f4283846753e14db2d219","ferulic acid","[[50.8404, 51.2402, 68.7763, 69.3156, 72.0815, 80.9396, 89.0604, 103.37, 117.034, 135.081, 141.902, 145.029, 146.059, 149.06, 153.055, 154.979, 177.055, 178.059, 179.034, 180.038, 193.577, 194.058, 194.085, 194.118, 195.063, 195.186], [1412.57, 1395.1, 1504.08, 1676.12, 2170.39, 1848.65, 9351.73, 1724.1, 2170.05, 2112.26, 1804.26, 37641.6, 2736.86, 14112.4, 7354.9, 2885.03, 137295.0, 3302.76, 3372.87, 1800.2, 2440.46, 15048.8, 12951.7, 8897.39, 4104.07, 9940.02]]",4,195.065,"positive",null,"cid",0,null,null,"C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",null,3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[5.0781422,"('metatlas', '10b901a65a7f4283846753e14db2d219')",195,2858317.25,8,0.726787858479,"/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","metatlas","10b901a65a7f4283846753e14db2d219","ferulic acid","[[50.8404, 51.2402, 68.7763, 69.3156, 72.0815, 80.9396, 89.0604, 103.37, 117.034, 135.081, 141.902, 145.029, 146.059, 149.06, 153.055, 154.979, 177.055, 178.059, 179.034, 180.038, 193.577, 194.058, 194.085, 194.118, 195.063, 195.186], [1412.57, 1395.1, 1504.08, 1676.12, 2170.39, 1848.65, 9351.73, 1724.1, 2170.05, 2112.26, 1804.26, 37641.6, 2736.86, 14112.4, 7354.9, 2885.03, 137295.0, 3302.76, 3372.87, 1800.2, 2440.46, 15048.8, 12951.7, 8897.39, 4104.07, 9940.02]]",4,195.065,"positive",null,"cid",0,null,null,"C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",null,5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[5.0781422,"('mona', 'PR100005')",195,2858317.25,4,0.580591043366,"/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","PR100005","trans-4-Hydroxy-3-methoxycinnamate","[[145.0324, 149.0614, 177.0544, 194.9949, 195.0657], [11.24, 6.524, 34.25, 6.052, 47.05]]",4,195.06571,"positive","[M+H]+","LOW-ENERGY CID","30 V",null,"LC-ESI-QTOF","C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","[H]OC(=O)C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[5.0781422,"('mona', 'PR100005')",195,2858317.25,4,0.580591043366,"/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","PR100005","trans-4-Hydroxy-3-methoxycinnamate","[[145.0324, 149.0614, 177.0544, 194.9949, 195.0657], [11.24, 6.524, 34.25, 6.052, 47.05]]",4,195.06571,"positive","[M+H]+","LOW-ENERGY CID","30 V",null,"LC-ESI-QTOF","C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","[H]OC(=O)C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4852971,"('metatlas', '10b901a65a7f4283846753e14db2d219')",195,4327661.5,10,0.709922020004,"/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","metatlas","10b901a65a7f4283846753e14db2d219","ferulic acid","[[50.8404, 51.2402, 68.7763, 69.3156, 72.0815, 80.9396, 89.0604, 103.37, 117.034, 135.081, 141.902, 145.029, 146.059, 149.06, 153.055, 154.979, 177.055, 178.059, 179.034, 180.038, 193.577, 194.058, 194.085, 194.118, 195.063, 195.186], [1412.57, 1395.1, 1504.08, 1676.12, 2170.39, 1848.65, 9351.73, 1724.1, 2170.05, 2112.26, 1804.26, 37641.6, 2736.86, 14112.4, 7354.9, 2885.03, 137295.0, 3302.76, 3372.87, 1800.2, 2440.46, 15048.8, 12951.7, 8897.39, 4104.07, 9940.02]]",4,195.065,"positive",null,"cid",0,null,null,"C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",null,3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4852971,"('metatlas', '10b901a65a7f4283846753e14db2d219')",195,4327661.5,10,0.709922020004,"/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","metatlas","10b901a65a7f4283846753e14db2d219","ferulic acid","[[50.8404, 51.2402, 68.7763, 69.3156, 72.0815, 80.9396, 89.0604, 103.37, 117.034, 135.081, 141.902, 145.029, 146.059, 149.06, 153.055, 154.979, 177.055, 178.059, 179.034, 180.038, 193.577, 194.058, 194.085, 194.118, 195.063, 195.186], [1412.57, 1395.1, 1504.08, 1676.12, 2170.39, 1848.65, 9351.73, 1724.1, 2170.05, 2112.26, 1804.26, 37641.6, 2736.86, 14112.4, 7354.9, 2885.03, 137295.0, 3302.76, 3372.87, 1800.2, 2440.46, 15048.8, 12951.7, 8897.39, 4104.07, 9940.02]]",4,195.065,"positive",null,"cid",0,null,null,"C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",null,5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4852971,"('nist', '1068686')",195,4327661.5,3,0.745813765916,"/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",1068686,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",8,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4852971,"('nist', '1068686')",195,4327661.5,3,0.745813765916,"/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",1068686,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",8,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4852971,"('nist', '1068691')",195,4327661.5,8,0.519893451778,"/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",1068691,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",18,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4852971,"('nist', '1068691')",195,4327661.5,8,0.519893451778,"/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",1068691,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",18,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4852971,"('nist', '1069045')",195,4327661.5,3,0.552357504204,"/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",1069045,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",2,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4852971,"('nist', '1069045')",195,4327661.5,3,0.552357504204,"/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",1069045,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",2,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4852971,"('nist', '1069047')",195,4327661.5,4,0.711238466304,"/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",1069047,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4852971,"('nist', '1069047')",195,4327661.5,4,0.711238466304,"/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",1069047,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4852971,"('nist', '1069048')",195,4327661.5,3,0.713579267393,"/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",1069048,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",8,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4852971,"('nist', '1069048')",195,4327661.5,3,0.713579267393,"/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",1069048,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",8,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4852971,"('nist', '1069046')",195,4327661.5,4,0.660028730141,"/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",1069046,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4852971,"('nist', '1069046')",195,4327661.5,4,0.660028730141,"/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",1069046,"trans-Ferulic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",4,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=CC(=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4852971,"('nist', '1228051')",195,4327661.5,3,0.51914757982,"/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",1228051,"Resodiacetophenone",null,4,195.0652,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C10H10O4",194.057909,"GEYCQLIOGQPPFM-UHFFFAOYSA-N","InChI=1S/C10H10O4/c1-5(11)7-3-8(6(2)12)10(14)4-9(7)13/h3-4,13-14H,1-2H3","CC(=O)C1=CC(=C(C=C1O)O)C(=O)C",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4852971,"('nist', '1228051')",195,4327661.5,3,0.51914757982,"/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",1228051,"Resodiacetophenone",null,4,195.0652,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Velos Orbitrap",null,"C10H10O4",194.057909,"GEYCQLIOGQPPFM-UHFFFAOYSA-N","InChI=1S/C10H10O4/c1-5(11)7-3-8(6(2)12)10(14)4-9(7)13/h3-4,13-14H,1-2H3","CC(=O)C1=CC(=C(C=C1O)O)C(=O)C",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4852971,"('nist', '1068683')",195,4327661.5,5,0.593156441868,"/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",1068683,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",2,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4852971,"('nist', '1068683')",195,4327661.5,5,0.593156441868,"/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",1068683,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",2,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4852971,"('nist', '1068685')",195,4327661.5,3,0.749865736021,"/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",1068685,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4852971,"('nist', '1068685')",195,4327661.5,3,0.749865736021,"/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",1068685,"3-Hydroxy-4-methoxycinnamic acid",null,2,195.0652,"positive","[M+H]+","Q-TOF",6,"Agilent QTOF 6530",null,"C10H10O4",194.057909,"QURCVMIEKCOAJU-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","COC1=C(C=C(C=C1)C=CC(=O)O)O",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[4.4852971,"('mona', 'PR100005')",195,4327661.5,4,0.638461049478,"/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","PR100005","trans-4-Hydroxy-3-methoxycinnamate","[[145.0324, 149.0614, 177.0544, 194.9949, 195.0657], [11.24, 6.524, 34.25, 6.052, 47.05]]",4,195.06571,"positive","[M+H]+","LOW-ENERGY CID","30 V",null,"LC-ESI-QTOF","C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","[H]OC(=O)C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",3912,"AN2","WaterND",-155396.851575,63199.7424718,-2.45882096188,0.0491981191361,"195.0301@2.95",0.160758022774,195,2.95]
[4.4852971,"('mona', 'PR100005')",195,4327661.5,4,0.638461049478,"/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","PR100005","trans-4-Hydroxy-3-methoxycinnamate","[[145.0324, 149.0614, 177.0544, 194.9949, 195.0657], [11.24, 6.524, 34.25, 6.052, 47.05]]",4,195.06571,"positive","[M+H]+","LOW-ENERGY CID","30 V",null,"LC-ESI-QTOF","C10H10O4",194.0579088,"KSEBMYQBYZTDHS-HWKANZROSA-N","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","[H]OC(=O)C([H])=C([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]",5598,"AN2","WaterND",-47063.83693,12909.8460006,-3.64557694396,0.010762978263,"195.0665@3.16",0.0631964036671,195,3.16]
[2.3260396,"('mona', 'EA270604')",153,2192777.5,3,0.507345074162,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.3260396,"('mona', 'AU207102')",153,2192777.5,3,0.509403106312,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","AU207102","Pyrimidinol","[[135.0906, 136.0746, 137.0701, 153.1019, 154.1044, 155.1068], [1.175321, 0.458916, 1.830963, 100.0, 6.743074, 0.448509]]",4,153.1022,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.3260396,"('mona', 'EA270610')",153,2192777.5,3,0.510926867799,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","EA270610","Pyrimidinol","[[70.0651, 84.0444, 153.1022], [0.95455, 10.455797, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.2569397,"('mona', 'SM820301')",153,3410344.5,4,0.660456718816,"/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","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.2569397,"('mona', 'SM881401')",153,3410344.5,5,0.664981082515,"/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","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.2569397,"('mona', 'EA270604')",153,3410344.5,3,0.680967275104,"/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","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.2569397,"('mona', 'AU207102')",153,3410344.5,3,0.682971265445,"/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","AU207102","Pyrimidinol","[[135.0906, 136.0746, 137.0701, 153.1019, 154.1044, 155.1068], [1.175321, 0.458916, 1.830963, 100.0, 6.743074, 0.448509]]",4,153.1022,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.2569397,"('mona', 'EA270614')",153,3410344.5,5,0.66275478298,"/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","EA270614","Pyrimidinol","[[70.0651, 84.0444, 136.0756, 137.0706, 138.0788, 153.1022], [0.317678, 14.499507, 0.178631, 0.113984, 0.13283, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.2569397,"('mona', 'EA270605')",153,3410344.5,4,0.642661499127,"/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","EA270605","Pyrimidinol","[[70.0651, 84.0444, 138.0781, 153.1022], [6.808029, 46.784913, 0.424013, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.2569397,"('mona', 'EA270602')",153,3410344.5,3,0.676809525352,"/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","EA270602","Pyrimidinol","[[84.0446, 138.0789, 153.1022], [0.265187, 0.184255, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.2569397,"('mona', 'EA270601')",153,3410344.5,4,0.655189282782,"/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","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.2569397,"('mona', 'EA270606')",153,3410344.5,4,0.580739557034,"/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","EA270606","Pyrimidinol","[[70.0651, 84.0444, 137.071, 138.0789, 153.102], [20.736974, 100.0, 0.974941, 1.676547, 65.467129]]",4,153.1022,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.2569397,"('mona', 'UF419503')",153,3410344.5,7,0.649453579547,"/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","UF419503","Pyrimidinol","[[70.0653, 84.0446, 107.0859, 112.0758, 125.0603, 136.076, 138.0792, 153.1026], [0.55336, 20.192821, 0.112199, 0.122564, 0.133094, 0.326845, 0.173472, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.2569397,"('mona', 'UF419501')",153,3410344.5,7,0.638187271941,"/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","UF419501","Pyrimidinol","[[70.0653, 84.0446, 108.0808, 112.0757, 136.0762, 138.0794, 153.1026], [3.095292, 36.046162, 0.164298, 0.118128, 0.134518, 0.352342, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.2569397,"('mona', 'EA270612')",153,3410344.5,6,0.577332381144,"/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","EA270612","Pyrimidinol","[[67.0177, 70.0651, 84.0444, 112.0756, 136.0755, 137.0711, 138.0787, 153.1022], [0.255646, 20.557702, 100.0, 0.394402, 0.372931, 0.865419, 1.628572, 67.683637]]",4,153.1022,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.2569397,"('mona', 'UF419502')",153,3410344.5,5,0.517425360539,"/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","UF419502","Pyrimidinol","[[70.0652, 84.0445, 112.076, 138.0792, 153.1026], [15.068138, 100.0, 0.313639, 1.915729, 42.009987]]",4,153.1022,"positive","[M+H]+","HCD","80 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.2569397,"('mona', 'EA270611')",153,3410344.5,6,0.642520224191,"/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","EA270611","Pyrimidinol","[[70.0651, 84.0444, 108.0806, 112.0756, 138.0786, 153.1022], [6.855156, 47.818524, 0.151321, 0.241515, 0.52275, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.2569397,"('mona', 'EA270610')",153,3410344.5,3,0.679693024181,"/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","EA270610","Pyrimidinol","[[70.0651, 84.0444, 153.1022], [0.95455, 10.455797, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.3930504,"('mona', 'SM820301')",153,5224106,3,0.512763704895,"/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","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.3930504,"('mona', 'EA270608')",153,5224106,3,0.534002775679,"/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","EA270608","Pyrimidinol","[[84.044, 137.0704, 153.1022], [0.169614, 0.131188, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.3930504,"('mona', 'SM881401')",153,5224106,4,0.508018511179,"/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","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.3930504,"('mona', 'EA270604')",153,5224106,3,0.522114330993,"/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","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.3930504,"('mona', 'AU207102')",153,5224106,3,0.531506647676,"/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","AU207102","Pyrimidinol","[[135.0906, 136.0746, 137.0701, 153.1019, 154.1044, 155.1068], [1.175321, 0.458916, 1.830963, 100.0, 6.743074, 0.448509]]",4,153.1022,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.3930504,"('mona', 'EA270614')",153,5224106,5,0.520003805519,"/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","EA270614","Pyrimidinol","[[70.0651, 84.0444, 136.0756, 137.0706, 138.0788, 153.1022], [0.317678, 14.499507, 0.178631, 0.113984, 0.13283, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.3930504,"('mona', 'EA270605')",153,5224106,3,0.500299153451,"/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","EA270605","Pyrimidinol","[[70.0651, 84.0444, 138.0781, 153.1022], [6.808029, 46.784913, 0.424013, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.3930504,"('mona', 'EA270609')",153,5224106,3,0.529723574875,"/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","EA270609","Pyrimidinol","[[84.0444, 137.0708, 153.1022], [0.650253, 0.137246, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","30 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.3930504,"('mona', 'EA270602')",153,5224106,3,0.524454315146,"/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","EA270602","Pyrimidinol","[[84.0446, 138.0789, 153.1022], [0.265187, 0.184255, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.3930504,"('mona', 'EA270601')",153,5224106,3,0.513330527505,"/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","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.3930504,"('mona', 'UF419503')",153,5224106,6,0.509684724064,"/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","UF419503","Pyrimidinol","[[70.0653, 84.0446, 107.0859, 112.0758, 125.0603, 136.076, 138.0792, 153.1026], [0.55336, 20.192821, 0.112199, 0.122564, 0.133094, 0.326845, 0.173472, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.3930504,"('mona', 'UF419501')",153,5224106,6,0.510455106982,"/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","UF419501","Pyrimidinol","[[70.0653, 84.0446, 108.0808, 112.0757, 136.0762, 138.0794, 153.1026], [3.095292, 36.046162, 0.164298, 0.118128, 0.134518, 0.352342, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.3930504,"('mona', 'EA270603')",153,5224106,3,0.535963613495,"/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","EA270603","Pyrimidinol","[[84.0446, 137.0715, 153.1022], [0.821959, 0.291862, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","30 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.3930504,"('mona', 'EA270611')",153,5224106,5,0.502896263365,"/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","EA270611","Pyrimidinol","[[70.0651, 84.0444, 108.0806, 112.0756, 138.0786, 153.1022], [6.855156, 47.818524, 0.151321, 0.241515, 0.52275, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[1.8670524,"('mona', 'EA270604')",153,1789211.125,3,0.500416644949,"/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","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[1.8670524,"('mona', 'EA270610')",153,1789211.125,3,0.502241246611,"/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","EA270610","Pyrimidinol","[[70.0651, 84.0444, 153.1022], [0.95455, 10.455797, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.0475465,"('mona', 'SM820301')",153,1891528.375,4,0.536713721326,"/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","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.0475465,"('mona', 'SM881401')",153,1891528.375,4,0.537386937497,"/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","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.0475465,"('mona', 'EA270604')",153,1891528.375,3,0.547656527074,"/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","EA270604","Pyrimidinol","[[70.0652, 84.0444, 137.0712, 153.1022], [0.740657, 9.799643, 0.262396, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.0475465,"('mona', 'EA270614')",153,1891528.375,4,0.525782903414,"/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","EA270614","Pyrimidinol","[[70.0651, 84.0444, 136.0756, 137.0706, 138.0788, 153.1022], [0.317678, 14.499507, 0.178631, 0.113984, 0.13283, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.0475465,"('mona', 'EA270605')",153,1891528.375,4,0.525833432202,"/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","EA270605","Pyrimidinol","[[70.0651, 84.0444, 138.0781, 153.1022], [6.808029, 46.784913, 0.424013, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.0475465,"('mona', 'EA270602')",153,1891528.375,3,0.540267851406,"/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","EA270602","Pyrimidinol","[[84.0446, 138.0789, 153.1022], [0.265187, 0.184255, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.0475465,"('mona', 'EA270601')",153,1891528.375,4,0.533335830576,"/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","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.0475465,"('mona', 'UF419503')",153,1891528.375,7,0.522626448237,"/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","UF419503","Pyrimidinol","[[70.0653, 84.0446, 107.0859, 112.0758, 125.0603, 136.076, 138.0792, 153.1026], [0.55336, 20.192821, 0.112199, 0.122564, 0.133094, 0.326845, 0.173472, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.0475465,"('mona', 'UF419501')",153,1891528.375,6,0.523536577296,"/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","UF419501","Pyrimidinol","[[70.0653, 84.0446, 108.0808, 112.0757, 136.0762, 138.0794, 153.1026], [3.095292, 36.046162, 0.164298, 0.118128, 0.134518, 0.352342, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","55 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.0475465,"('mona', 'EA270611')",153,1891528.375,6,0.524947644661,"/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","EA270611","Pyrimidinol","[[70.0651, 84.0444, 108.0806, 112.0756, 138.0786, 153.1022], [6.855156, 47.818524, 0.151321, 0.241515, 0.52275, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.0475465,"('mona', 'EA270610')",153,1891528.375,3,0.549710648206,"/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","EA270610","Pyrimidinol","[[70.0651, 84.0444, 153.1022], [0.95455, 10.455797, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","45 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.4010694,"('mona', 'SM820301')",153,2193217.75,3,0.681294994256,"/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","SM820301","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 138.0788, 153.1023], [5.199812, 21.520027, 0.137241, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.4010694,"('mona', 'SM881401')",153,2193217.75,4,0.67580163122,"/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","SM881401","2-Isopropyl-6-methyl-pyrimidin-4-ol","[[70.0652, 84.0444, 136.0756, 138.0783, 153.1022], [5.262488, 20.643267, 0.107548, 0.135605, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","35  (nominal)",null,"LC-ESI-QFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.4010694,"('mona', 'AU207102')",153,2193217.75,3,0.739855949187,"/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","AU207102","Pyrimidinol","[[135.0906, 136.0746, 137.0701, 153.1019, 154.1044, 155.1068], [1.175321, 0.458916, 1.830963, 100.0, 6.743074, 0.448509]]",4,153.1022,"positive","[M+H]+","CID","20 eV",null,"LC-ESI-QTOF","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.4010694,"('mona', 'EA270614')",153,2193217.75,4,0.678544433102,"/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","EA270614","Pyrimidinol","[[70.0651, 84.0444, 136.0756, 137.0706, 138.0788, 153.1022], [0.317678, 14.499507, 0.178631, 0.113984, 0.13283, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.4010694,"('mona', 'EA270605')",153,2193217.75,3,0.663161221937,"/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","EA270605","Pyrimidinol","[[70.0651, 84.0444, 138.0781, 153.1022], [6.808029, 46.784913, 0.424013, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","60 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.4010694,"('mona', 'EA270602')",153,2193217.75,3,0.706791814747,"/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","EA270602","Pyrimidinol","[[84.0446, 138.0789, 153.1022], [0.265187, 0.184255, 100.0]]",4,153.1022,"positive","[M+H]+","HCD","15 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.4010694,"('mona', 'EA270601')",153,2193217.75,3,0.68119986351,"/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","EA270601","Pyrimidinol","[[70.0652, 84.0444, 138.0794, 153.1023], [0.900139, 27.482252, 0.408921, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.4010694,"('mona', 'EA270606')",153,2193217.75,3,0.587784460121,"/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","EA270606","Pyrimidinol","[[70.0651, 84.0444, 137.071, 138.0789, 153.102], [20.736974, 100.0, 0.974941, 1.676547, 65.467129]]",4,153.1022,"positive","[M+H]+","HCD","75 % (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
[2.4010694,"('mona', 'UF419503')",153,2193217.75,6,0.65661603873,"/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","UF419503","Pyrimidinol","[[70.0653, 84.0446, 107.0859, 112.0758, 125.0603, 136.076, 138.0792, 153.1026], [0.55336, 20.192821, 0.112199, 0.122564, 0.133094, 0.326845, 0.173472, 100.0]]",4,153.1022,"positive","[M+H]+","CID","35 (nominal)",null,"LC-ESI-ITFT","C8H12N2O",152.094963004,"AJPIUNPJBFBUKK-UHFFFAOYSA-N","InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)","[H]OC=1N=C(N=C(C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",1137,"AN2","WaterND",-3007711.2023,971067.161521,-3.0973256243,0.0211886798733,"153.1036@2.15",0.0946789610672,153,2.15]
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[2.9655383,"('mona', 'EQ371102')",312,7313670,3,0.678126066224,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","EQ371102","Imazaquin","[[58.0651, 69.0697, 86.0964, 97.0648, 114.0914, 155.0603, 197.0708, 198.0662, 199.0502, 216.0766, 223.123, 224.0816, 225.1024, 226.0977, 240.15, 249.1024, 252.0768, 266.1289, 267.1128, 268.1443, 269.0792, 270.0873, 284.1394, 294.1237, 312.1341], [0.183946, 0.706867, 4.073883, 0.513919, 0.396574, 0.150475, 0.426667, 1.288318, 2.16711, 0.144133, 1.509087, 0.119491, 0.355409, 0.313975, 0.211415, 0.34542, 4.193224, 11.675833, 19.896433, 0.339863, 0.554179, 16.56647, 10.76431, 6.247861, 100.0]]",4,312.1343,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C17H17N3O3",311.126991404,"CABMTIJINOIHOD-UHFFFAOYSA-N","InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)","[H]OC(=O)C=1C([H])=C2C([H])=C([H])C([H])=C([H])C2=NC1C3=NC(=O)C(N3[H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",5341,"AN2","WaterND",-1231820.68287,279719.019345,-4.40377878399,4.54978239106E-3,"312.1249@3.76",0.0378980745093,312,3.76]
[2.9655383,"('mona', 'EQ371102')",312,7313670,3,0.678126066224,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_17_MaizeRoot-WT-Drought_B_MeOH__205060eV_80to1200_S1_Run34_spectral_hits.csv.gz","mona","EQ371102","Imazaquin","[[58.0651, 69.0697, 86.0964, 97.0648, 114.0914, 155.0603, 197.0708, 198.0662, 199.0502, 216.0766, 223.123, 224.0816, 225.1024, 226.0977, 240.15, 249.1024, 252.0768, 266.1289, 267.1128, 268.1443, 269.0792, 270.0873, 284.1394, 294.1237, 312.1341], [0.183946, 0.706867, 4.073883, 0.513919, 0.396574, 0.150475, 0.426667, 1.288318, 2.16711, 0.144133, 1.509087, 0.119491, 0.355409, 0.313975, 0.211415, 0.34542, 4.193224, 11.675833, 19.896433, 0.339863, 0.554179, 16.56647, 10.76431, 6.247861, 100.0]]",4,312.1343,"positive","[M+H]+","HCD","30 (nominal)",null,"LC-ESI-QFT","C17H17N3O3",311.126991404,"CABMTIJINOIHOD-UHFFFAOYSA-N","InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)","[H]OC(=O)C=1C([H])=C2C([H])=C([H])C([H])=C([H])C2=NC1C3=NC(=O)C(N3[H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]",5179,"AN2","WaterND",-15343.5659225,3683.81813195,-4.16512579419,0.00591053786877,"312.1726@7.89",0.0441439160358,312,7.89]
[7.8982146,"('nist', '1153155')",371,858017.375,4,0.631411007414,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8982146,"('nist', '1153145')",371,858017.375,10,0.532901157438,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8982146,"('nist', '1153143')",371,858017.375,11,0.684103398516,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8982146,"('nist', '1153144')",371,858017.375,11,0.613167646258,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8982146,"('nist', '1153142')",371,858017.375,9,0.668366878613,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8982146,"('nist', '1153141')",371,858017.375,8,0.596878022046,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_36_MaizeRoot-AN2-Drought_D_MeOH__102040eV_80to1200_S1_Run56_spectral_hits.csv.gz","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8768891,"('nist', '1153155')",371,5223305.5,5,0.66339893999,"/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",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8768891,"('nist', '1153143')",371,5223305.5,15,0.696282256515,"/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",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8768891,"('nist', '1153144')",371,5223305.5,15,0.611717930702,"/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",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8768891,"('nist', '1153142')",371,5223305.5,13,0.695002205658,"/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",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8768891,"('nist', '1153141')",371,5223305.5,11,0.630981926876,"/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",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8924031,"('nist', '1153155')",371,944483.75,3,0.620128661653,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8924031,"('nist', '1153143')",371,944483.75,11,0.670355999351,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8924031,"('nist', '1153144')",371,944483.75,11,0.593043666122,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8924031,"('nist', '1153142')",371,944483.75,9,0.644756627444,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8924031,"('nist', '1153141')",371,944483.75,7,0.609750454012,"/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","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8814676,"('nist', '1153143')",371,1715138.125,13,0.541682496327,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8814676,"('nist', '1153144')",371,1715138.125,13,0.551221924517,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8814676,"('nist', '1153148')",371,1715138.125,15,0.506463889429,"/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","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8814676,"('nist', '1153149')",371,1715138.125,16,0.515314961231,"/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","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8774227,"('nist', '1153155')",371,1000660.75,4,0.616387398771,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8774227,"('nist', '1153143')",371,1000660.75,11,0.644743838415,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8774227,"('nist', '1153144')",371,1000660.75,11,0.577542787876,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8774227,"('nist', '1153142')",371,1000660.75,10,0.645964415852,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8774227,"('nist', '1153141')",371,1000660.75,8,0.572109582157,"/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","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.884355,"('nist', '1153145')",371,839991.1875,11,0.531806449548,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.884355,"('nist', '1153143')",371,839991.1875,9,0.573283537468,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.884355,"('nist', '1153144')",371,839991.1875,9,0.578291244859,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.884355,"('nist', '1153148')",371,839991.1875,12,0.503052771772,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.884355,"('nist', '1153142')",371,839991.1875,8,0.502209043016,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.884355,"('nist', '1153149')",371,839991.1875,12,0.506137042325,"/Users/katiemurphy/Desktop/20170728_KBL_ZerbeMurphy/spectral-hits_files/20170728_KBL_PZ-KM_Root_SMs__QE139-UV_C18_102_POS-MSMS_Std1_BOA____205060eV_80to1200_S1_Run88_spectral_hits.csv.gz","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8867676,"('nist', '1153155')",371,1640476.375,4,0.603818727739,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8867676,"('nist', '1153143')",371,1640476.375,12,0.658783742613,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8867676,"('nist', '1153144')",371,1640476.375,12,0.563528150735,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8867676,"('nist', '1153142')",371,1640476.375,11,0.635548926668,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8867676,"('nist', '1153141')",371,1640476.375,8,0.546755019165,"/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","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8906315,"('nist', '1153155')",371,1618753.375,4,0.519062991096,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8906315,"('nist', '1153146')",371,1618753.375,15,0.500216575317,"/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","nist",1153146,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8906315,"('nist', '1153145')",371,1618753.375,12,0.535412843012,"/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","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8906315,"('nist', '1153143')",371,1618753.375,10,0.585776352648,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8906315,"('nist', '1153144')",371,1618753.375,10,0.597306100314,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8906315,"('nist', '1153148')",371,1618753.375,14,0.529591873661,"/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","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8906315,"('nist', '1153142')",371,1618753.375,9,0.564877067223,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8906315,"('nist', '1153149')",371,1618753.375,13,0.571019298183,"/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","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8903918,"('nist', '1153155')",371,1217836,4,0.607354575392,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8903918,"('nist', '1153145')",371,1217836,12,0.513187585871,"/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","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8903918,"('nist', '1153143')",371,1217836,12,0.646937285064,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8903918,"('nist', '1153144')",371,1217836,12,0.597976241185,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8903918,"('nist', '1153142')",371,1217836,10,0.651400585688,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8903918,"('nist', '1153141')",371,1217836,8,0.5703269926,"/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","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8957016,"('nist', '1153155')",371,1480732.5,4,0.530227448089,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8957016,"('nist', '1153146')",371,1480732.5,15,0.50155327745,"/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","nist",1153146,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",29,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8957016,"('nist', '1153145')",371,1480732.5,13,0.533095652423,"/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","nist",1153145,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",25,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8957016,"('nist', '1153143')",371,1480732.5,12,0.578933260506,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8957016,"('nist', '1153144')",371,1480732.5,12,0.583824706294,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8957016,"('nist', '1153148')",371,1480732.5,14,0.514766989756,"/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","nist",1153148,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",37,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8957016,"('nist', '1153142')",371,1480732.5,10,0.51547423104,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8957016,"('nist', '1153149')",371,1480732.5,14,0.535112468114,"/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","nist",1153149,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",44,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8945553,"('nist', '1153155')",371,1445807.625,4,0.625272324922,"/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","nist",1153155,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","IT-FT/ion trap with FTMS",0.35,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8945553,"('nist', '1153143')",371,1445807.625,13,0.624330619532,"/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","nist",1153143,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",18,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8945553,"('nist', '1153144')",371,1445807.625,13,0.555130107338,"/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","nist",1153144,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",22,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8945553,"('nist', '1153142')",371,1445807.625,11,0.620229727309,"/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","nist",1153142,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",14,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[7.8945553,"('nist', '1153141')",371,1445807.625,9,0.581248567432,"/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","nist",1153141,"Cyclopentasiloxane, decamethyl-",null,4,371.1012,"positive","[M+H]+","HCD",11,"Thermo Finnigan Elite Orbitrap",null,"C10H30O5Si5",370.093956,"XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C",898,"AN2","WaterND",2067033.16525,809979.069693,2.55195873893,0.0433759750041,"371.1161@4.47",0.148159969162,371,4.47]
[3.3659915,"('nist', '1090092')",245,4955099.5,9,0.787593203402,"/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",1090092,"Phe-Pro",null,2,245.1284,"positive","[M+H-H2O]+","Q-TOF",18,"Agilent QTOF 6530",null,"C14H18N2O3",262.131742,"WEQJQNWXCSUVMA-UHFFFAOYSA-N","InChI=1S/C14H18N2O3/c15-11(9-10-5-2-1-3-6-10)13(17)16-8-4-7-12(16)14(18)19/h1-3,5-6,11-12H,4,7-9,15H2,(H,18,19)","C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)O",3560,"AN2","WaterND",-194516.837925,75934.8904052,-2.56162663681,0.042814810777,"245.1184@6.38",0.147091079684,245,6.38]
[3.3659915,"('nist', '1090091')",245,4955099.5,7,0.808279998438,"/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",1090091,"Phe-Pro",null,2,245.1284,"positive","[M+H-H2O]+","Q-TOF",16,"Agilent QTOF 6530",null,"C14H18N2O3",262.131742,"WEQJQNWXCSUVMA-UHFFFAOYSA-N","InChI=1S/C14H18N2O3/c15-11(9-10-5-2-1-3-6-10)13(17)16-8-4-7-12(16)14(18)19/h1-3,5-6,11-12H,4,7-9,15H2,(H,18,19)","C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)O",3560,"AN2","WaterND",-194516.837925,75934.8904052,-2.56162663681,0.042814810777,"245.1184@6.38",0.147091079684,245,6.38]
[5.1391066,"('nist', '1193723')",241,4925710.5,3,0.626272358819,"/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","nist",1193723,"Cyanazine",null,4,241.0963,"positive","[M+H]+","HCD",19,"Thermo Finnigan Elite Orbitrap",null,"C9H13ClN6",240.089022,"MZZBPDKVEFVLFF-UHFFFAOYSA-N","InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)","CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N",6256,"AN2","WaterND",7905.75976475,1543.16666553,5.12307577744,2.17168016855E-3,"241.0877@2.62",0.02530302092,241,2.62]
[5.1391066,"('mona', 'EA275903')",241,4925710.5,3,0.692211734259,"/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","EA275903","Cyanazine","[[68.0244, 87.0173, 96.0557, 104.0013, 163.0975, 174.0541, 186.0538, 205.1197, 214.0856, 241.0967], [0.146574, 0.106062, 0.593915, 0.393298, 0.343409, 1.460075, 0.147976, 2.678215, 45.223164, 100.0]]",4,241.0963,"positive","[M+H]+","HCD","30 % (nominal)",null,"LC-ESI-ITFT","C9H13ClN6",240.089022096,"MZZBPDKVEFVLFF-UHFFFAOYSA-N","InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)","[H]N1C(N=C(Cl)N=C1N([H])C(C#N)(C([H])([H])[H])C([H])([H])[H])=NC([H])([H])C([H])([H])[H]",6256,"AN2","WaterND",7905.75976475,1543.16666553,5.12307577744,2.17168016855E-3,"241.0877@2.62",0.02530302092,241,2.62]
[5.1391066,"('nist', '1193722')",241,4925710.5,3,0.679302990692,"/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","nist",1193722,"Cyanazine",null,4,241.0963,"positive","[M+H]+","HCD",16,"Thermo Finnigan Elite Orbitrap",null,"C9H13ClN6",240.089022,"MZZBPDKVEFVLFF-UHFFFAOYSA-N","InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)","CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N",6256,"AN2","WaterND",7905.75976475,1543.16666553,5.12307577744,2.17168016855E-3,"241.0877@2.62",0.02530302092,241,2.62]
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ethyl.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",110.0037651,"Ethanesulfonic acid","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",0,1,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,14298,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",110.0037651,"Ethanesulfonic acid","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",0,1,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
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'positive')","[(52.319210052490234, 1745.259521484375), (53.684654235839844, 1528.618896484375), (55.055259704589844, 2151.409423828125), (55.935359954833984, 3572.863525390625), (56.965732574462891, 365756.15625), (57.935707092285156, 8956.9697265625), (58.505413055419922, 40552.30859375), (60.045185089111328, 4063.55615234375), (61.005008697509766, 1827.222412109375), (61.008071899414062, 4397.32373046875), (66.491630554199219, 3143.18994140625), (67.055068969726562, 2033.5467529296875), (67.492103576660156, 1944.1781005859375), (67.510688781738281, 115850.2578125), (68.050575256347656, 2067.970947265625), (69.070762634277344, 4064.710693359375), (70.013343811035156, 76533.515625), (70.016960144042969, 3613.2607421875), (70.942642211914062, 11779.4140625), (70.958641052246094, 2629.564208984375), (71.453842163085938, 1647.3785400390625), (72.937896728515625, 11480.36328125), (74.97625732421875, 3991.760986328125), (76.515876770019531, 102710.8828125), (77.017349243164062, 2041.183837890625), (77.928367614746094, 1752.9278564453125), (77.999465942382812, 18105.03515625), (78.500457763671875, 1691.462890625), (78.999855041503906, 11389.4853515625), (79.018562316894531, 427525.65625), (79.52020263671875, 23278.099609375), (85.521018981933594, 14357.2548828125), (87.004669189453125, 288788.125), (87.506568908691406, 32109.703125), (88.004852294921875, 372946.5625), (88.023727416992188, 305918.1875), (88.503242492675781, 36106.34765625), (88.525634765625, 13845.6123046875), (88.953025817871094, 7872.931640625), (89.002578735351562, 47292.90234375), (89.025962829589844, 2040.33984375), (89.281463623046875, 1530.5845947265625), (90.947807312011719, 13026.6416015625), (93.004707336425781, 2111.7890625), (94.029319763183594, 8258.7080078125), (96.009910583496094, 32652.029296875), (96.511528015136719, 2335.04833984375), (97.010032653808594, 274382.59375), (97.028594970703125, 20550.68359375), (97.511566162109375, 11924.9326171875), (98.007598876953125, 44721.40625), (99.512649536132812, 12739.4501953125), (100.51013946533203, 3282.31787109375), (102.95684814453125, 2249.26708984375), (106.01547241210938, 14339.0556640625), (108.95890808105469, 6987.85107421875), (110.06032562255859, 4064.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CCIVGXIOQKPBKL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",9.923266E-3,"CCIVGXIOQKPBKL-UHFFFAOYSA-N",14298,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",110.0037651,"Ethanesulfonic acid","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",0,1,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,14298,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",110.0037651,"Ethanesulfonic acid","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",0,1,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
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'positive')","[(52.319210052490234, 1745.259521484375), (53.684654235839844, 1528.618896484375), (55.055259704589844, 2151.409423828125), (55.935359954833984, 3572.863525390625), (56.965732574462891, 365756.15625), (57.935707092285156, 8956.9697265625), (58.505413055419922, 40552.30859375), (60.045185089111328, 4063.55615234375), (61.005008697509766, 1827.222412109375), (61.008071899414062, 4397.32373046875), (66.491630554199219, 3143.18994140625), (67.055068969726562, 2033.5467529296875), (67.492103576660156, 1944.1781005859375), (67.510688781738281, 115850.2578125), (68.050575256347656, 2067.970947265625), (69.070762634277344, 4064.710693359375), (70.013343811035156, 76533.515625), (70.016960144042969, 3613.2607421875), (70.942642211914062, 11779.4140625), (70.958641052246094, 2629.564208984375), (71.453842163085938, 1647.3785400390625), (72.937896728515625, 11480.36328125), (74.97625732421875, 3991.760986328125), (76.515876770019531, 102710.8828125), (77.017349243164062, 2041.183837890625), (77.928367614746094, 1752.9278564453125), (77.999465942382812, 18105.03515625), (78.500457763671875, 1691.462890625), (78.999855041503906, 11389.4853515625), (79.018562316894531, 427525.65625), (79.52020263671875, 23278.099609375), (85.521018981933594, 14357.2548828125), (87.004669189453125, 288788.125), (87.506568908691406, 32109.703125), (88.004852294921875, 372946.5625), (88.023727416992188, 305918.1875), (88.503242492675781, 36106.34765625), (88.525634765625, 13845.6123046875), (88.953025817871094, 7872.931640625), (89.002578735351562, 47292.90234375), (89.025962829589844, 2040.33984375), (89.281463623046875, 1530.5845947265625), (90.947807312011719, 13026.6416015625), (93.004707336425781, 2111.7890625), (94.029319763183594, 8258.7080078125), (96.009910583496094, 32652.029296875), (96.511528015136719, 2335.04833984375), (97.010032653808594, 274382.59375), (97.028594970703125, 20550.68359375), (97.511566162109375, 11924.9326171875), (98.007598876953125, 44721.40625), (99.512649536132812, 12739.4501953125), (100.51013946533203, 3282.31787109375), (102.95684814453125, 2249.26708984375), (106.01547241210938, 14339.0556640625), (108.95890808105469, 6987.85107421875), (110.06032562255859, 4064.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MBABOKRGFJTBAE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000897296,"MBABOKRGFJTBAE-UHFFFAOYSA-N",72536,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",110.0037651,"METHYL METHANESULFONATE","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",0,1,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,72536,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",110.0037651,"METHYL METHANESULFONATE","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",0,1,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
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2041.183837890625), (77.928367614746094, 1752.9278564453125), (77.999465942382812, 18105.03515625), (78.500457763671875, 1691.462890625), (78.999855041503906, 11389.4853515625), (79.018562316894531, 427525.65625), (79.52020263671875, 23278.099609375), (85.521018981933594, 14357.2548828125), (87.004669189453125, 288788.125), (87.506568908691406, 32109.703125), (88.004852294921875, 372946.5625), (88.023727416992188, 305918.1875), (88.503242492675781, 36106.34765625), (88.525634765625, 13845.6123046875), (88.953025817871094, 7872.931640625), (89.002578735351562, 47292.90234375), (89.025962829589844, 2040.33984375), (89.281463623046875, 1530.5845947265625), (90.947807312011719, 13026.6416015625), (93.004707336425781, 2111.7890625), (94.029319763183594, 8258.7080078125), (96.009910583496094, 32652.029296875), (96.511528015136719, 2335.04833984375), (97.010032653808594, 274382.59375), (97.028594970703125, 20550.68359375), (97.511566162109375, 11924.9326171875), (98.007598876953125, 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METHANESULFONATE","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",0,1,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,72536,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",110.0037651,"METHYL METHANESULFONATE","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",0,1,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
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A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
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A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
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6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
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6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
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3.","C3H7ClO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",110.0134571,"3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi///wikidata///metacyc///hmdb","3-Chloro-1,2-propanediol///3-Chloropropane-1,2-diol///alpha-Chlorohydrin///96-24-2///Chlorodeoxyglycerol///Glycerol alpha-monochlorohydrin///Epibloc///1,2-Propanediol, 3-chloro-///3-Chloropropylene glycol///3-Chloropropanediol///Glycerol chlorohydrin///a-chlorohydrin///Monochlorohydrin///1-Chloro-2,3-propanediol///1-Chloropropane-2,3-diol///Chloropropanediol///Glyceryl chloride///1-Chloro-2,3-dihydroxypropane///alpha-Chlorohydrine///2,3-Dihydroxypropyl chloride///Chlorhydrin///Glycerin epichlorohydrin///Monochlorhydrin///Glycerol 3-chlorohydrin///3-CHLORO-1,2-DIHYDROXYPROPANE///1-Chloro-1-deoxyglycerol///3-MCPD///u 5897///.alpha.-Chlorohydrin///1,2-Dihydroxy-3-chloropropane///alpha-Monochlorohydrin///1,2-Propanediol, 3-dichloro-///3-Chloro-1,2-propylene glycol///Caswell No. 214A///(RS)-3-chloro-1,2-propanediol///U-5897///Glyceryl alpha-chlorohydrin///Glyceryl-alpha-chlorohydrin///3-Chloro-1,2-propandiol///3-chloro-propane-1,2-diol///Glycerin alpha-monochlorhydrin///3-Monochloro-1,2-propanediol///CCRIS 4607///CHEBI:18721///HSDB 2052///SSZWWUDQMAHNAQ-UHFFFAOYSA-N///(+-)-2,3-Dihydroxychloropropane///EINECS 202-492-4///UN2689///beta,beta'-Dihydroxyisopropyl chloride",null,116200,"CHEBI:18721","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18721","A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3.","C3H7ClO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",110.0134571,"3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi///wikidata///metacyc///hmdb","3-Chloro-1,2-propanediol///3-Chloropropane-1,2-diol///alpha-Chlorohydrin///96-24-2///Chlorodeoxyglycerol///Glycerol alpha-monochlorohydrin///Epibloc///1,2-Propanediol, 3-chloro-///3-Chloropropylene glycol///3-Chloropropanediol///Glycerol chlorohydrin///a-chlorohydrin///Monochlorohydrin///1-Chloro-2,3-propanediol///1-Chloropropane-2,3-diol///Chloropropanediol///Glyceryl chloride///1-Chloro-2,3-dihydroxypropane///alpha-Chlorohydrine///2,3-Dihydroxypropyl chloride///Chlorhydrin///Glycerin epichlorohydrin///Monochlorhydrin///Glycerol 3-chlorohydrin///3-CHLORO-1,2-DIHYDROXYPROPANE///1-Chloro-1-deoxyglycerol///3-MCPD///u 5897///.alpha.-Chlorohydrin///1,2-Dihydroxy-3-chloropropane///alpha-Monochlorohydrin///1,2-Propanediol, 3-dichloro-///3-Chloro-1,2-propylene glycol///Caswell No. 214A///(RS)-3-chloro-1,2-propanediol///U-5897///Glyceryl alpha-chlorohydrin///Glyceryl-alpha-chlorohydrin///3-Chloro-1,2-propandiol///3-chloro-propane-1,2-diol///Glycerin alpha-monochlorhydrin///3-Monochloro-1,2-propanediol///CCRIS 4607///CHEBI:18721///HSDB 2052///SSZWWUDQMAHNAQ-UHFFFAOYSA-N///(+-)-2,3-Dihydroxychloropropane///EINECS 202-492-4///UN2689///beta,beta'-Dihydroxyisopropyl chloride",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
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2041.183837890625), (77.928367614746094, 1752.9278564453125), (77.999465942382812, 18105.03515625), (78.500457763671875, 1691.462890625), (78.999855041503906, 11389.4853515625), (79.018562316894531, 427525.65625), (79.52020263671875, 23278.099609375), (85.521018981933594, 14357.2548828125), (87.004669189453125, 288788.125), (87.506568908691406, 32109.703125), (88.004852294921875, 372946.5625), (88.023727416992188, 305918.1875), (88.503242492675781, 36106.34765625), (88.525634765625, 13845.6123046875), (88.953025817871094, 7872.931640625), (89.002578735351562, 47292.90234375), (89.025962829589844, 2040.33984375), (89.281463623046875, 1530.5845947265625), (90.947807312011719, 13026.6416015625), (93.004707336425781, 2111.7890625), (94.029319763183594, 8258.7080078125), (96.009910583496094, 32652.029296875), (96.511528015136719, 2335.04833984375), (97.010032653808594, 274382.59375), (97.028594970703125, 20550.68359375), (97.511566162109375, 11924.9326171875), (98.007598876953125, 44721.40625), (99.512649536132812, 12739.4501953125), (100.51013946533203, 3282.31787109375), (102.95684814453125, 2249.26708984375), (106.01547241210938, 14339.0556640625), (108.95890808105469, 6987.85107421875), (110.06032562255859, 4064.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SSZWWUDQMAHNAQ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.79743E-4,"SSZWWUDQMAHNAQ-UHFFFAOYSA-N",116200,"CHEBI:18721","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18721","A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3.","C3H7ClO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",110.0134571,"3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi///wikidata///metacyc///hmdb","3-Chloro-1,2-propanediol///3-Chloropropane-1,2-diol///alpha-Chlorohydrin///96-24-2///Chlorodeoxyglycerol///Glycerol alpha-monochlorohydrin///Epibloc///1,2-Propanediol, 3-chloro-///3-Chloropropylene glycol///3-Chloropropanediol///Glycerol chlorohydrin///a-chlorohydrin///Monochlorohydrin///1-Chloro-2,3-propanediol///1-Chloropropane-2,3-diol///Chloropropanediol///Glyceryl chloride///1-Chloro-2,3-dihydroxypropane///alpha-Chlorohydrine///2,3-Dihydroxypropyl chloride///Chlorhydrin///Glycerin epichlorohydrin///Monochlorhydrin///Glycerol 3-chlorohydrin///3-CHLORO-1,2-DIHYDROXYPROPANE///1-Chloro-1-deoxyglycerol///3-MCPD///u 5897///.alpha.-Chlorohydrin///1,2-Dihydroxy-3-chloropropane///alpha-Monochlorohydrin///1,2-Propanediol, 3-dichloro-///3-Chloro-1,2-propylene glycol///Caswell No. 214A///(RS)-3-chloro-1,2-propanediol///U-5897///Glyceryl alpha-chlorohydrin///Glyceryl-alpha-chlorohydrin///3-Chloro-1,2-propandiol///3-chloro-propane-1,2-diol///Glycerin alpha-monochlorhydrin///3-Monochloro-1,2-propanediol///CCRIS 4607///CHEBI:18721///HSDB 2052///SSZWWUDQMAHNAQ-UHFFFAOYSA-N///(+-)-2,3-Dihydroxychloropropane///EINECS 202-492-4///UN2689///beta,beta'-Dihydroxyisopropyl chloride",null,116200,"CHEBI:18721","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18721","A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3.","C3H7ClO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",110.0134571,"3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi///wikidata///metacyc///hmdb","3-Chloro-1,2-propanediol///3-Chloropropane-1,2-diol///alpha-Chlorohydrin///96-24-2///Chlorodeoxyglycerol///Glycerol alpha-monochlorohydrin///Epibloc///1,2-Propanediol, 3-chloro-///3-Chloropropylene glycol///3-Chloropropanediol///Glycerol chlorohydrin///a-chlorohydrin///Monochlorohydrin///1-Chloro-2,3-propanediol///1-Chloropropane-2,3-diol///Chloropropanediol///Glyceryl chloride///1-Chloro-2,3-dihydroxypropane///alpha-Chlorohydrine///2,3-Dihydroxypropyl chloride///Chlorhydrin///Glycerin epichlorohydrin///Monochlorhydrin///Glycerol 3-chlorohydrin///3-CHLORO-1,2-DIHYDROXYPROPANE///1-Chloro-1-deoxyglycerol///3-MCPD///u 5897///.alpha.-Chlorohydrin///1,2-Dihydroxy-3-chloropropane///alpha-Monochlorohydrin///1,2-Propanediol, 3-dichloro-///3-Chloro-1,2-propylene glycol///Caswell No. 214A///(RS)-3-chloro-1,2-propanediol///U-5897///Glyceryl alpha-chlorohydrin///Glyceryl-alpha-chlorohydrin///3-Chloro-1,2-propandiol///3-chloro-propane-1,2-diol///Glycerin alpha-monochlorhydrin///3-Monochloro-1,2-propanediol///CCRIS 4607///CHEBI:18721///HSDB 2052///SSZWWUDQMAHNAQ-UHFFFAOYSA-N///(+-)-2,3-Dihydroxychloropropane///EINECS 202-492-4///UN2689///beta,beta'-Dihydroxyisopropyl chloride",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,2.141749,1153517.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.319210052490234, 1745.259521484375), (53.684654235839844, 1528.618896484375), (55.055259704589844, 2151.409423828125), (55.935359954833984, 3572.863525390625), (56.965732574462891, 365756.15625), (57.935707092285156, 8956.9697265625), (58.505413055419922, 40552.30859375), (60.045185089111328, 4063.55615234375), (61.005008697509766, 1827.222412109375), (61.008071899414062, 4397.32373046875), (66.491630554199219, 3143.18994140625), (67.055068969726562, 2033.5467529296875), (67.492103576660156, 1944.1781005859375), (67.510688781738281, 115850.2578125), (68.050575256347656, 2067.970947265625), (69.070762634277344, 4064.710693359375), (70.013343811035156, 76533.515625), (70.016960144042969, 3613.2607421875), (70.942642211914062, 11779.4140625), (70.958641052246094, 2629.564208984375), (71.453842163085938, 1647.3785400390625), (72.937896728515625, 11480.36328125), (74.97625732421875, 3991.760986328125), (76.515876770019531, 102710.8828125), (77.017349243164062, 2041.183837890625), (77.928367614746094, 1752.9278564453125), (77.999465942382812, 18105.03515625), (78.500457763671875, 1691.462890625), (78.999855041503906, 11389.4853515625), (79.018562316894531, 427525.65625), (79.52020263671875, 23278.099609375), (85.521018981933594, 14357.2548828125), (87.004669189453125, 288788.125), (87.506568908691406, 32109.703125), (88.004852294921875, 372946.5625), (88.023727416992188, 305918.1875), (88.503242492675781, 36106.34765625), (88.525634765625, 13845.6123046875), (88.953025817871094, 7872.931640625), (89.002578735351562, 47292.90234375), (89.025962829589844, 2040.33984375), (89.281463623046875, 1530.5845947265625), (90.947807312011719, 13026.6416015625), (93.004707336425781, 2111.7890625), (94.029319763183594, 8258.7080078125), (96.009910583496094, 32652.029296875), (96.511528015136719, 2335.04833984375), (97.010032653808594, 274382.59375), (97.028594970703125, 20550.68359375), (97.511566162109375, 11924.9326171875), (98.007598876953125, 44721.40625), (99.512649536132812, 12739.4501953125), (100.51013946533203, 3282.31787109375), (102.95684814453125, 2249.26708984375), (106.01547241210938, 14339.0556640625), (108.95890808105469, 6987.85107421875), (110.06032562255859, 4064.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SSZWWUDQMAHNAQ-VKHMYHEASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.79743E-4,"SSZWWUDQMAHNAQ-VKHMYHEASA-N",116128,"CHEBI:18663","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18663","The (R)-stereoisomer of 3-chloro-1,2-propanediol.","C3H7ClO2",{"$nulls":3},"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",{"$nulls":6},110.0134571,"(R)-(-)-3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",0,1,0,148793,"http://pubchem.ncbi.nlm.nih.gov/compound/148793","chebi","(R)-(-)-3-Chloro-1,2-propanediol///57090-45-6///(R)-3-Chloro-1,2-propanediol///(R)-3-Chloropropane-1,2-diol///(2R)-3-chloropropane-1,2-diol///CCRIS 7387///CHEBI:18663///1,2-Propanediol, 3-chloro-, (R)-///(R)-alpha-Glycerol chlorohydrin///312745-09-8///C3H7ClO2///PubChem5741///(-)-alpha-chlorohydrin///AC1L3XTB///UNII-64YMO02KAE///AC1Q77QD///64YMO02KAE///SCHEMBL58389///KSC496E3R///MLS001074871///(R)-(-)-alpha-Chlorohydrin///540056_ALDRICH///CHEMBL1794186///26075_FLUKA///CTK3J6238///(R)-(-)-alpha-Monochlorohydrin///SSZWWUDQMAHNAQ-VKHMYHEASA-N///(R)-3-chloro-propane-1,2-diol///HMS2232L24///ACT05632///ZINC2041175///(2R)-3-chloranylpropane-1,2-diol///ANW-32636///CC0031///FC1284///MFCD00135169///ZINC02041175///(R)-()-3-Chloro-1,2-propanediol///(R)-(-)-3Chloro-1,2-propanediol///AKOS015848751///AC-7038///AM81449///AN-9436///CC-1254///CS15061///LS30055///AJ-33287///AK-50745///BR-50745///CJ-07673",null,116128,"CHEBI:18663","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18663","The (R)-stereoisomer of 3-chloro-1,2-propanediol.","C3H7ClO2",{"$nulls":3},"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",{"$nulls":6},110.0134571,"(R)-(-)-3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",0,1,0,148793,"http://pubchem.ncbi.nlm.nih.gov/compound/148793","chebi","(R)-(-)-3-Chloro-1,2-propanediol///57090-45-6///(R)-3-Chloro-1,2-propanediol///(R)-3-Chloropropane-1,2-diol///(2R)-3-chloropropane-1,2-diol///CCRIS 7387///CHEBI:18663///1,2-Propanediol, 3-chloro-, (R)-///(R)-alpha-Glycerol 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3-chloro-1,2-propanediol.","C3H7ClO2",{"$nulls":3},"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",{"$nulls":6},110.0134571,"(R)-(-)-3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",0,1,0,148793,"http://pubchem.ncbi.nlm.nih.gov/compound/148793","chebi","(R)-(-)-3-Chloro-1,2-propanediol///57090-45-6///(R)-3-Chloro-1,2-propanediol///(R)-3-Chloropropane-1,2-diol///(2R)-3-chloropropane-1,2-diol///CCRIS 7387///CHEBI:18663///1,2-Propanediol, 3-chloro-, (R)-///(R)-alpha-Glycerol 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2-ethenyl-///ORNUPNRNNSVZTC-UHFFFAOYSA-N///2-viniylthiophene///2-vinyl-thiophene///2-Vinylthiophene #///AC1LASRZ///ACMC-209evh///SCHEMBL36752///Jsp003944///SCHEMBL12304091///CTK0H3582///ANW-23547///ZINC32150628///AKOS005064376///AM84662///NE46214///AJ-84786///AK-76634///CJ-17885///HE027944///SC-22334///AB0052365///KB-125151///ST2404547///4CH-017757///Z5482///I14-35739///F1967-3023",null,89614,{"$nulls":3},"C6H6S","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2","ORNUPNRNNSVZTC-UHFFFAOYSA-N",{"$nulls":6},110.0190212,"2-Vinylthiophene","InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2","ORNUPNRNNSVZTC-UHFFFAOYSA-N","InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2","ORNUPNRNNSVZTC-UHFFFAOYSA-N",0,1,0,519642,"http://pubchem.ncbi.nlm.nih.gov/compound/519642","hmdb","2-Vinylthiophene///1918-82-7///2-ethenylthiophene///Thiophene, 2-ethenyl-///ORNUPNRNNSVZTC-UHFFFAOYSA-N///2-viniylthiophene///2-vinyl-thiophene///2-Vinylthiophene 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44721.40625), (99.512649536132812, 12739.4501953125), (100.51013946533203, 3282.31787109375), (102.95684814453125, 2249.26708984375), (106.01547241210938, 14339.0556640625), (108.95890808105469, 6987.85107421875), (110.06032562255859, 4064.507080078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ORNUPNRNNSVZTC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.011335542,"ORNUPNRNNSVZTC-UHFFFAOYSA-N",89614,{"$nulls":3},"C6H6S","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2","ORNUPNRNNSVZTC-UHFFFAOYSA-N",{"$nulls":6},110.0190212,"2-Vinylthiophene","InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2","ORNUPNRNNSVZTC-UHFFFAOYSA-N","InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2","ORNUPNRNNSVZTC-UHFFFAOYSA-N",0,1,0,519642,"http://pubchem.ncbi.nlm.nih.gov/compound/519642","hmdb","2-Vinylthiophene///1918-82-7///2-ethenylthiophene///Thiophene, 2-ethenyl-///ORNUPNRNNSVZTC-UHFFFAOYSA-N///2-viniylthiophene///2-vinyl-thiophene///2-Vinylthiophene #///AC1LASRZ///ACMC-209evh///SCHEMBL36752///Jsp003944///SCHEMBL12304091///CTK0H3582///ANW-23547///ZINC32150628///AKOS005064376///AM84662///NE46214///AJ-84786///AK-76634///CJ-17885///HE027944///SC-22334///AB0052365///KB-125151///ST2404547///4CH-017757///Z5482///I14-35739///F1967-3023",null,89614,{"$nulls":3},"C6H6S","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2","ORNUPNRNNSVZTC-UHFFFAOYSA-N",{"$nulls":6},110.0190212,"2-Vinylthiophene","InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2","ORNUPNRNNSVZTC-UHFFFAOYSA-N","InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2","ORNUPNRNNSVZTC-UHFFFAOYSA-N",0,1,0,519642,"http://pubchem.ncbi.nlm.nih.gov/compound/519642","hmdb","2-Vinylthiophene///1918-82-7///2-ethenylthiophene///Thiophene, 2-ethenyl-///ORNUPNRNNSVZTC-UHFFFAOYSA-N///2-viniylthiophene///2-vinyl-thiophene///2-Vinylthiophene #///AC1LASRZ///ACMC-209evh///SCHEMBL36752///Jsp003944///SCHEMBL12304091///CTK0H3582///ANW-23547///ZINC32150628///AKOS005064376///AM84662///NE46214///AJ-84786///AK-76634///CJ-17885///HE027944///SC-22334///AB0052365///KB-125151///ST2404547///4CH-017757///Z5482///I14-35739///F1967-3023",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
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P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,107978,"CHEBI:48498","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48498","A thiol in which the sulfanyl group is attached to a phenyl group.","C6H6S","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",{"$nulls":5},"CPD-8132",110.0190212,"Benzenethiol","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",0,1,0,7969,"http://pubchem.ncbi.nlm.nih.gov/compound/7969","chebi///wikidata///metacyc///hmdb","Benzenethiol///THIOPHENOL///Phenyl mercaptan///Mercaptobenzene///108-98-5///Phenylmercaptan///Phenylthiol///Phenol, thio-///Thiofenol///RCRA waste number P014///USAF XR-19///Thiofenol [Czech]///Benzene, mercapto-///NSC 6953///RCRA waste no. 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P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,107978,"CHEBI:48498","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48498","A thiol in which the sulfanyl group is attached to a phenyl group.","C6H6S","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",{"$nulls":5},"CPD-8132",110.0190212,"Benzenethiol","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",0,1,0,7969,"http://pubchem.ncbi.nlm.nih.gov/compound/7969","chebi///wikidata///metacyc///hmdb","Benzenethiol///THIOPHENOL///Phenyl mercaptan///Mercaptobenzene///108-98-5///Phenylmercaptan///Phenylthiol///Phenol, thio-///Thiofenol///RCRA waste number P014///USAF XR-19///Thiofenol [Czech]///Benzene, mercapto-///NSC 6953///RCRA waste no. P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
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[111,8.4467629,18969560,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.405536651611328, 9114.3408203125), (53.983642578125, 10029.6767578125), (54.8043212890625, 10780.7197265625), (58.264827728271484, 10316.7275390625), (77.307289123535156, 10540.4091796875), (88.004951477050781, 185746.1875), (88.503677368164062, 15049.9677734375), (97.010116577148438, 205724.484375), (98.007461547851562, 28181.18359375), (99.512786865234375, 47214.859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VUERQRKTYBIULR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.011487794,"VUERQRKTYBIULR-UHFFFAOYSA-N",130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
[111,8.4467629,18969560,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.405536651611328, 9114.3408203125), (53.983642578125, 10029.6767578125), (54.8043212890625, 10780.7197265625), (58.264827728271484, 10316.7275390625), (77.307289123535156, 10540.4091796875), (88.004951477050781, 185746.1875), (88.503677368164062, 15049.9677734375), (97.010116577148438, 205724.484375), (98.007461547851562, 28181.18359375), (99.512786865234375, 47214.859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VUERQRKTYBIULR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.011487794,"VUERQRKTYBIULR-UHFFFAOYSA-N",130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,8.4467629,18969560,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.405536651611328, 9114.3408203125), (53.983642578125, 10029.6767578125), (54.8043212890625, 10780.7197265625), (58.264827728271484, 10316.7275390625), (77.307289123535156, 10540.4091796875), (88.004951477050781, 185746.1875), (88.503677368164062, 15049.9677734375), (97.010116577148438, 205724.484375), (98.007461547851562, 28181.18359375), (99.512786865234375, 47214.859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GATNOFPXSDHULC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.011487794,"GATNOFPXSDHULC-UHFFFAOYSA-N",33337,{"$nulls":3},"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",110.0132807,"Ethylphosphonic acid","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",0,1,0,204482,"http://pubchem.ncbi.nlm.nih.gov/compound/204482","metacyc","Ethylphosphonic acid///6779-09-5///Phosphonic acid, ethyl-///GATNOFPXSDHULC-UHFFFAOYSA-N///ETHYLPHOSPHONATE///Ethanephosphonic acid///Phosphate analogue, 6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,33337,{"$nulls":3},"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",110.0132807,"Ethylphosphonic acid","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",0,1,0,204482,"http://pubchem.ncbi.nlm.nih.gov/compound/204482","metacyc","Ethylphosphonic acid///6779-09-5///Phosphonic acid, ethyl-///GATNOFPXSDHULC-UHFFFAOYSA-N///ETHYLPHOSPHONATE///Ethanephosphonic acid///Phosphate analogue, 6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
[111,8.4467629,18969560,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.405536651611328, 9114.3408203125), (53.983642578125, 10029.6767578125), (54.8043212890625, 10780.7197265625), (58.264827728271484, 10316.7275390625), (77.307289123535156, 10540.4091796875), (88.004951477050781, 185746.1875), (88.503677368164062, 15049.9677734375), (97.010116577148438, 205724.484375), (98.007461547851562, 28181.18359375), (99.512786865234375, 47214.859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GATNOFPXSDHULC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.011487794,"GATNOFPXSDHULC-UHFFFAOYSA-N",33337,{"$nulls":3},"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",110.0132807,"Ethylphosphonic acid","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",0,1,0,204482,"http://pubchem.ncbi.nlm.nih.gov/compound/204482","metacyc","Ethylphosphonic acid///6779-09-5///Phosphonic acid, ethyl-///GATNOFPXSDHULC-UHFFFAOYSA-N///ETHYLPHOSPHONATE///Ethanephosphonic acid///Phosphate analogue, 6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,33337,{"$nulls":3},"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",110.0132807,"Ethylphosphonic acid","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",0,1,0,204482,"http://pubchem.ncbi.nlm.nih.gov/compound/204482","metacyc","Ethylphosphonic acid///6779-09-5///Phosphonic acid, ethyl-///GATNOFPXSDHULC-UHFFFAOYSA-N///ETHYLPHOSPHONATE///Ethanephosphonic acid///Phosphate analogue, 6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
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[111,8.4467629,18969560,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.405536651611328, 9114.3408203125), (53.983642578125, 10029.6767578125), (54.8043212890625, 10780.7197265625), (58.264827728271484, 10316.7275390625), (77.307289123535156, 10540.4091796875), (88.004951477050781, 185746.1875), (88.503677368164062, 15049.9677734375), (97.010116577148438, 205724.484375), (98.007461547851562, 28181.18359375), (99.512786865234375, 47214.859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RMVRSNDYEFQCLF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.017676504,"RMVRSNDYEFQCLF-UHFFFAOYSA-N",107978,"CHEBI:48498","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48498","A thiol in which the sulfanyl group is attached to a phenyl group.","C6H6S","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",{"$nulls":5},"CPD-8132",110.0190212,"Benzenethiol","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",0,1,0,7969,"http://pubchem.ncbi.nlm.nih.gov/compound/7969","chebi///wikidata///metacyc///hmdb","Benzenethiol///THIOPHENOL///Phenyl mercaptan///Mercaptobenzene///108-98-5///Phenylmercaptan///Phenylthiol///Phenol, thio-///Thiofenol///RCRA waste number P014///USAF XR-19///Thiofenol [Czech]///Benzene, mercapto-///NSC 6953///RCRA waste no. P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,107978,"CHEBI:48498","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48498","A thiol in which the sulfanyl group is attached to a phenyl group.","C6H6S","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",{"$nulls":5},"CPD-8132",110.0190212,"Benzenethiol","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",0,1,0,7969,"http://pubchem.ncbi.nlm.nih.gov/compound/7969","chebi///wikidata///metacyc///hmdb","Benzenethiol///THIOPHENOL///Phenyl mercaptan///Mercaptobenzene///108-98-5///Phenylmercaptan///Phenylthiol///Phenol, thio-///Thiofenol///RCRA waste number P014///USAF XR-19///Thiofenol [Czech]///Benzene, mercapto-///NSC 6953///RCRA waste no. P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
[111,8.4467629,18969560,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.405536651611328, 9114.3408203125), (53.983642578125, 10029.6767578125), (54.8043212890625, 10780.7197265625), (58.264827728271484, 10316.7275390625), (77.307289123535156, 10540.4091796875), (88.004951477050781, 185746.1875), (88.503677368164062, 15049.9677734375), (97.010116577148438, 205724.484375), (98.007461547851562, 28181.18359375), (99.512786865234375, 47214.859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RMVRSNDYEFQCLF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.017676504,"RMVRSNDYEFQCLF-UHFFFAOYSA-N",107978,"CHEBI:48498","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48498","A thiol in which the sulfanyl group is attached to a phenyl group.","C6H6S","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",{"$nulls":5},"CPD-8132",110.0190212,"Benzenethiol","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",0,1,0,7969,"http://pubchem.ncbi.nlm.nih.gov/compound/7969","chebi///wikidata///metacyc///hmdb","Benzenethiol///THIOPHENOL///Phenyl mercaptan///Mercaptobenzene///108-98-5///Phenylmercaptan///Phenylthiol///Phenol, thio-///Thiofenol///RCRA waste number P014///USAF XR-19///Thiofenol [Czech]///Benzene, mercapto-///NSC 6953///RCRA waste no. P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,107978,"CHEBI:48498","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48498","A thiol in which the sulfanyl group is attached to a phenyl group.","C6H6S","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",{"$nulls":5},"CPD-8132",110.0190212,"Benzenethiol","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",0,1,0,7969,"http://pubchem.ncbi.nlm.nih.gov/compound/7969","chebi///wikidata///metacyc///hmdb","Benzenethiol///THIOPHENOL///Phenyl mercaptan///Mercaptobenzene///108-98-5///Phenylmercaptan///Phenylthiol///Phenol, thio-///Thiofenol///RCRA waste number P014///USAF XR-19///Thiofenol [Czech]///Benzene, mercapto-///NSC 6953///RCRA waste no. P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,8.4467629,18969560,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.405536651611328, 9114.3408203125), (53.983642578125, 10029.6767578125), (54.8043212890625, 10780.7197265625), (58.264827728271484, 10316.7275390625), (77.307289123535156, 10540.4091796875), (88.004951477050781, 185746.1875), (88.503677368164062, 15049.9677734375), (97.010116577148438, 205724.484375), (98.007461547851562, 28181.18359375), (99.512786865234375, 47214.859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BISQTCXKVNCDDA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.021211805,"BISQTCXKVNCDDA-UHFFFAOYSA-N",9403,{"$nulls":3},"C6H6S",{"$nulls":3},"InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N",{"$nulls":6},110.0190212,"THIEPIN","InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N","InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N",0,1,0,12444286,"http://pubchem.ncbi.nlm.nih.gov/compound/12444286","wikidata","THIEPIN///thiepine///291-72-5///Thiatropilidene///SCHEMBL708361///CTK1A7154///HE332344///53977-EP2308562A2///69658-EP2281818A1///69658-EP2308510A1///69658-EP2371811A2",null,9403,{"$nulls":3},"C6H6S",{"$nulls":3},"InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N",{"$nulls":6},110.0190212,"THIEPIN","InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N","InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N",0,1,0,12444286,"http://pubchem.ncbi.nlm.nih.gov/compound/12444286","wikidata","THIEPIN///thiepine///291-72-5///Thiatropilidene///SCHEMBL708361///CTK1A7154///HE332344///53977-EP2308562A2///69658-EP2281818A1///69658-EP2308510A1///69658-EP2371811A2",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
[111,8.4467629,18969560,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.405536651611328, 9114.3408203125), (53.983642578125, 10029.6767578125), (54.8043212890625, 10780.7197265625), (58.264827728271484, 10316.7275390625), (77.307289123535156, 10540.4091796875), (88.004951477050781, 185746.1875), (88.503677368164062, 15049.9677734375), (97.010116577148438, 205724.484375), (98.007461547851562, 28181.18359375), (99.512786865234375, 47214.859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BISQTCXKVNCDDA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.021211805,"BISQTCXKVNCDDA-UHFFFAOYSA-N",9403,{"$nulls":3},"C6H6S",{"$nulls":3},"InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N",{"$nulls":6},110.0190212,"THIEPIN","InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N","InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N",0,1,0,12444286,"http://pubchem.ncbi.nlm.nih.gov/compound/12444286","wikidata","THIEPIN///thiepine///291-72-5///Thiatropilidene///SCHEMBL708361///CTK1A7154///HE332344///53977-EP2308562A2///69658-EP2281818A1///69658-EP2308510A1///69658-EP2371811A2",null,9403,{"$nulls":3},"C6H6S",{"$nulls":3},"InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N",{"$nulls":6},110.0190212,"THIEPIN","InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N","InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N",0,1,0,12444286,"http://pubchem.ncbi.nlm.nih.gov/compound/12444286","wikidata","THIEPIN///thiepine///291-72-5///Thiatropilidene///SCHEMBL708361///CTK1A7154///HE332344///53977-EP2308562A2///69658-EP2281818A1///69658-EP2308510A1///69658-EP2371811A2",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,8.9626527,18845826,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.4609375, 8676.7822265625), (66.476112365722656, 10649.759765625), (68.101036071777344, 11284.1181640625), (88.00494384765625, 253996.0625), (89.002426147460938, 17825.330078125), (89.678955078125, 11886.5224609375), (94.627540588378906, 13058.6064453125), (97.010116577148438, 259464.171875), (98.007667541503906, 28518.220703125), (99.512870788574219, 24609.0078125), (108.51823425292969, 13227.12109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VUERQRKTYBIULR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.011815885,"VUERQRKTYBIULR-UHFFFAOYSA-N",130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
[111,8.9626527,18845826,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.4609375, 8676.7822265625), (66.476112365722656, 10649.759765625), (68.101036071777344, 11284.1181640625), (88.00494384765625, 253996.0625), (89.002426147460938, 17825.330078125), (89.678955078125, 11886.5224609375), (94.627540588378906, 13058.6064453125), (97.010116577148438, 259464.171875), (98.007667541503906, 28518.220703125), (99.512870788574219, 24609.0078125), (108.51823425292969, 13227.12109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VUERQRKTYBIULR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.011815885,"VUERQRKTYBIULR-UHFFFAOYSA-N",130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,8.9626527,18845826,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.4609375, 8676.7822265625), (66.476112365722656, 10649.759765625), (68.101036071777344, 11284.1181640625), (88.00494384765625, 253996.0625), (89.002426147460938, 17825.330078125), (89.678955078125, 11886.5224609375), (94.627540588378906, 13058.6064453125), (97.010116577148438, 259464.171875), (98.007667541503906, 28518.220703125), (99.512870788574219, 24609.0078125), (108.51823425292969, 13227.12109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GATNOFPXSDHULC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.011815885,"GATNOFPXSDHULC-UHFFFAOYSA-N",33337,{"$nulls":3},"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",110.0132807,"Ethylphosphonic acid","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",0,1,0,204482,"http://pubchem.ncbi.nlm.nih.gov/compound/204482","metacyc","Ethylphosphonic acid///6779-09-5///Phosphonic acid, ethyl-///GATNOFPXSDHULC-UHFFFAOYSA-N///ETHYLPHOSPHONATE///Ethanephosphonic acid///Phosphate analogue, 6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,33337,{"$nulls":3},"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",110.0132807,"Ethylphosphonic acid","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",0,1,0,204482,"http://pubchem.ncbi.nlm.nih.gov/compound/204482","metacyc","Ethylphosphonic acid///6779-09-5///Phosphonic acid, ethyl-///GATNOFPXSDHULC-UHFFFAOYSA-N///ETHYLPHOSPHONATE///Ethanephosphonic acid///Phosphate analogue, 6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
[111,8.9626527,18845826,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.4609375, 8676.7822265625), (66.476112365722656, 10649.759765625), (68.101036071777344, 11284.1181640625), (88.00494384765625, 253996.0625), (89.002426147460938, 17825.330078125), (89.678955078125, 11886.5224609375), (94.627540588378906, 13058.6064453125), (97.010116577148438, 259464.171875), (98.007667541503906, 28518.220703125), (99.512870788574219, 24609.0078125), (108.51823425292969, 13227.12109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GATNOFPXSDHULC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.011815885,"GATNOFPXSDHULC-UHFFFAOYSA-N",33337,{"$nulls":3},"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",110.0132807,"Ethylphosphonic acid","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",0,1,0,204482,"http://pubchem.ncbi.nlm.nih.gov/compound/204482","metacyc","Ethylphosphonic acid///6779-09-5///Phosphonic acid, ethyl-///GATNOFPXSDHULC-UHFFFAOYSA-N///ETHYLPHOSPHONATE///Ethanephosphonic acid///Phosphate analogue, 6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,33337,{"$nulls":3},"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",110.0132807,"Ethylphosphonic acid","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",0,1,0,204482,"http://pubchem.ncbi.nlm.nih.gov/compound/204482","metacyc","Ethylphosphonic acid///6779-09-5///Phosphonic acid, ethyl-///GATNOFPXSDHULC-UHFFFAOYSA-N///ETHYLPHOSPHONATE///Ethanephosphonic acid///Phosphate analogue, 6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,8.9626527,18845826,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.4609375, 8676.7822265625), (66.476112365722656, 10649.759765625), (68.101036071777344, 11284.1181640625), (88.00494384765625, 253996.0625), (89.002426147460938, 17825.330078125), (89.678955078125, 11886.5224609375), (94.627540588378906, 13058.6064453125), (97.010116577148438, 259464.171875), (98.007667541503906, 28518.220703125), (99.512870788574219, 24609.0078125), (108.51823425292969, 13227.12109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HZCDANOFLILNSA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.023631769,"HZCDANOFLILNSA-UHFFFAOYSA-N",46039,"CHEBI:82454","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82454",null,"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},110.0132807,"Phosphonic acid dimethyl","InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N",0,1,0,13361,"http://pubchem.ncbi.nlm.nih.gov/compound/13361","chebi","Phosphonic acid dimethyl///Dimethoxyphosphinylradical",null,46039,"CHEBI:82454","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82454",null,"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},110.0132807,"Phosphonic acid dimethyl","InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N",0,1,0,13361,"http://pubchem.ncbi.nlm.nih.gov/compound/13361","chebi","Phosphonic acid dimethyl///Dimethoxyphosphinylradical",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
[111,8.9626527,18845826,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.4609375, 8676.7822265625), (66.476112365722656, 10649.759765625), (68.101036071777344, 11284.1181640625), (88.00494384765625, 253996.0625), (89.002426147460938, 17825.330078125), (89.678955078125, 11886.5224609375), (94.627540588378906, 13058.6064453125), (97.010116577148438, 259464.171875), (98.007667541503906, 28518.220703125), (99.512870788574219, 24609.0078125), (108.51823425292969, 13227.12109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HZCDANOFLILNSA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.023631769,"HZCDANOFLILNSA-UHFFFAOYSA-N",46039,"CHEBI:82454","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82454",null,"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},110.0132807,"Phosphonic acid dimethyl","InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N",0,1,0,13361,"http://pubchem.ncbi.nlm.nih.gov/compound/13361","chebi","Phosphonic acid dimethyl///Dimethoxyphosphinylradical",null,46039,"CHEBI:82454","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82454",null,"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},110.0132807,"Phosphonic acid dimethyl","InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N",0,1,0,13361,"http://pubchem.ncbi.nlm.nih.gov/compound/13361","chebi","Phosphonic acid dimethyl///Dimethoxyphosphinylradical",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
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[111,8.9626527,18845826,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.4609375, 8676.7822265625), (66.476112365722656, 10649.759765625), (68.101036071777344, 11284.1181640625), (88.00494384765625, 253996.0625), (89.002426147460938, 17825.330078125), (89.678955078125, 11886.5224609375), (94.627540588378906, 13058.6064453125), (97.010116577148438, 259464.171875), (98.007667541503906, 28518.220703125), (99.512870788574219, 24609.0078125), (108.51823425292969, 13227.12109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BISQTCXKVNCDDA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.021817614,"BISQTCXKVNCDDA-UHFFFAOYSA-N",9403,{"$nulls":3},"C6H6S",{"$nulls":3},"InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N",{"$nulls":6},110.0190212,"THIEPIN","InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N","InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N",0,1,0,12444286,"http://pubchem.ncbi.nlm.nih.gov/compound/12444286","wikidata","THIEPIN///thiepine///291-72-5///Thiatropilidene///SCHEMBL708361///CTK1A7154///HE332344///53977-EP2308562A2///69658-EP2281818A1///69658-EP2308510A1///69658-EP2371811A2",null,9403,{"$nulls":3},"C6H6S",{"$nulls":3},"InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N",{"$nulls":6},110.0190212,"THIEPIN","InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N","InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H","BISQTCXKVNCDDA-UHFFFAOYSA-N",0,1,0,12444286,"http://pubchem.ncbi.nlm.nih.gov/compound/12444286","wikidata","THIEPIN///thiepine///291-72-5///Thiatropilidene///SCHEMBL708361///CTK1A7154///HE332344///53977-EP2308562A2///69658-EP2281818A1///69658-EP2308510A1///69658-EP2371811A2",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,10.17958,3636717.5,23.33,"('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')","[(54.034702301025391, 4574.2255859375), (70.065956115722656, 44341.96484375), (71.061233520507812, 30699.68359375), (78.999656677246094, 2387.144775390625), (83.061080932617188, 3326.86572265625), (87.004638671875, 46233.890625), (87.505020141601562, 3291.536376953125), (88.004776000976562, 43701.265625), (88.503608703613281, 3768.183837890625), (89.00244140625, 10627.080078125), (96.010139465332031, 2737.302490234375), (97.010093688964844, 37576.98046875), (98.007415771484375, 3050.9677734375), (98.512336730957031, 2724.947021484375), (99.013633728027344, 2546.37109375), (99.512550354003906, 4556.58203125), (108.51799011230469, 2322.212158203125), (110.06062316894531, 3677.703857421875), (110.09621429443359, 3657.361328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VUERQRKTYBIULR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.004669556,"VUERQRKTYBIULR-UHFFFAOYSA-N",130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
[111,10.17958,3636717.5,23.33,"('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')","[(54.034702301025391, 4574.2255859375), (70.065956115722656, 44341.96484375), (71.061233520507812, 30699.68359375), (78.999656677246094, 2387.144775390625), (83.061080932617188, 3326.86572265625), (87.004638671875, 46233.890625), (87.505020141601562, 3291.536376953125), (88.004776000976562, 43701.265625), (88.503608703613281, 3768.183837890625), (89.00244140625, 10627.080078125), (96.010139465332031, 2737.302490234375), (97.010093688964844, 37576.98046875), (98.007415771484375, 3050.9677734375), (98.512336730957031, 2724.947021484375), (99.013633728027344, 2546.37109375), (99.512550354003906, 4556.58203125), (108.51799011230469, 2322.212158203125), (110.06062316894531, 3677.703857421875), (110.09621429443359, 3657.361328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VUERQRKTYBIULR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.004669556,"VUERQRKTYBIULR-UHFFFAOYSA-N",130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,10.17958,3636717.5,23.33,"('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')","[(54.034702301025391, 4574.2255859375), (70.065956115722656, 44341.96484375), (71.061233520507812, 30699.68359375), (78.999656677246094, 2387.144775390625), (83.061080932617188, 3326.86572265625), (87.004638671875, 46233.890625), (87.505020141601562, 3291.536376953125), (88.004776000976562, 43701.265625), (88.503608703613281, 3768.183837890625), (89.00244140625, 10627.080078125), (96.010139465332031, 2737.302490234375), (97.010093688964844, 37576.98046875), (98.007415771484375, 3050.9677734375), (98.512336730957031, 2724.947021484375), (99.013633728027344, 2546.37109375), (99.512550354003906, 4556.58203125), (108.51799011230469, 2322.212158203125), (110.06062316894531, 3677.703857421875), (110.09621429443359, 3657.361328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GATNOFPXSDHULC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.004803867,"GATNOFPXSDHULC-UHFFFAOYSA-N",33337,{"$nulls":3},"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",110.0132807,"Ethylphosphonic acid","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",0,1,0,204482,"http://pubchem.ncbi.nlm.nih.gov/compound/204482","metacyc","Ethylphosphonic acid///6779-09-5///Phosphonic acid, ethyl-///GATNOFPXSDHULC-UHFFFAOYSA-N///ETHYLPHOSPHONATE///Ethanephosphonic acid///Phosphate analogue, 6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,33337,{"$nulls":3},"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",110.0132807,"Ethylphosphonic acid","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",0,1,0,204482,"http://pubchem.ncbi.nlm.nih.gov/compound/204482","metacyc","Ethylphosphonic acid///6779-09-5///Phosphonic acid, ethyl-///GATNOFPXSDHULC-UHFFFAOYSA-N///ETHYLPHOSPHONATE///Ethanephosphonic acid///Phosphate analogue, 6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
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[111,10.17958,3636717.5,23.33,"('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')","[(54.034702301025391, 4574.2255859375), (70.065956115722656, 44341.96484375), (71.061233520507812, 30699.68359375), (78.999656677246094, 2387.144775390625), (83.061080932617188, 3326.86572265625), (87.004638671875, 46233.890625), (87.505020141601562, 3291.536376953125), (88.004776000976562, 43701.265625), (88.503608703613281, 3768.183837890625), (89.00244140625, 10627.080078125), (96.010139465332031, 2737.302490234375), (97.010093688964844, 37576.98046875), (98.007415771484375, 3050.9677734375), (98.512336730957031, 2724.947021484375), (99.013633728027344, 2546.37109375), (99.512550354003906, 4556.58203125), (108.51799011230469, 2322.212158203125), (110.06062316894531, 3677.703857421875), (110.09621429443359, 3657.361328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HZCDANOFLILNSA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.009607731,"HZCDANOFLILNSA-UHFFFAOYSA-N",46039,"CHEBI:82454","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82454",null,"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},110.0132807,"Phosphonic acid dimethyl","InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N",0,1,0,13361,"http://pubchem.ncbi.nlm.nih.gov/compound/13361","chebi","Phosphonic acid dimethyl///Dimethoxyphosphinylradical",null,46039,"CHEBI:82454","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82454",null,"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},110.0132807,"Phosphonic acid dimethyl","InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3","HZCDANOFLILNSA-UHFFFAOYSA-N",0,1,0,13361,"http://pubchem.ncbi.nlm.nih.gov/compound/13361","chebi","Phosphonic acid dimethyl///Dimethoxyphosphinylradical",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,10.17958,3636717.5,23.33,"('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')","[(54.034702301025391, 4574.2255859375), (70.065956115722656, 44341.96484375), (71.061233520507812, 30699.68359375), (78.999656677246094, 2387.144775390625), (83.061080932617188, 3326.86572265625), (87.004638671875, 46233.890625), (87.505020141601562, 3291.536376953125), (88.004776000976562, 43701.265625), (88.503608703613281, 3768.183837890625), (89.00244140625, 10627.080078125), (96.010139465332031, 2737.302490234375), (97.010093688964844, 37576.98046875), (98.007415771484375, 3050.9677734375), (98.512336730957031, 2724.947021484375), (99.013633728027344, 2546.37109375), (99.512550354003906, 4556.58203125), (108.51799011230469, 2322.212158203125), (110.06062316894531, 3677.703857421875), (110.09621429443359, 3657.361328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SSZWWUDQMAHNAQ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000283836,"SSZWWUDQMAHNAQ-UHFFFAOYSA-N",116200,"CHEBI:18721","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18721","A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3.","C3H7ClO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",110.0134571,"3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi///wikidata///metacyc///hmdb","3-Chloro-1,2-propanediol///3-Chloropropane-1,2-diol///alpha-Chlorohydrin///96-24-2///Chlorodeoxyglycerol///Glycerol alpha-monochlorohydrin///Epibloc///1,2-Propanediol, 3-chloro-///3-Chloropropylene glycol///3-Chloropropanediol///Glycerol chlorohydrin///a-chlorohydrin///Monochlorohydrin///1-Chloro-2,3-propanediol///1-Chloropropane-2,3-diol///Chloropropanediol///Glyceryl chloride///1-Chloro-2,3-dihydroxypropane///alpha-Chlorohydrine///2,3-Dihydroxypropyl chloride///Chlorhydrin///Glycerin epichlorohydrin///Monochlorhydrin///Glycerol 3-chlorohydrin///3-CHLORO-1,2-DIHYDROXYPROPANE///1-Chloro-1-deoxyglycerol///3-MCPD///u 5897///.alpha.-Chlorohydrin///1,2-Dihydroxy-3-chloropropane///alpha-Monochlorohydrin///1,2-Propanediol, 3-dichloro-///3-Chloro-1,2-propylene glycol///Caswell No. 214A///(RS)-3-chloro-1,2-propanediol///U-5897///Glyceryl alpha-chlorohydrin///Glyceryl-alpha-chlorohydrin///3-Chloro-1,2-propandiol///3-chloro-propane-1,2-diol///Glycerin alpha-monochlorhydrin///3-Monochloro-1,2-propanediol///CCRIS 4607///CHEBI:18721///HSDB 2052///SSZWWUDQMAHNAQ-UHFFFAOYSA-N///(+-)-2,3-Dihydroxychloropropane///EINECS 202-492-4///UN2689///beta,beta'-Dihydroxyisopropyl chloride",null,116200,"CHEBI:18721","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18721","A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3.","C3H7ClO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",110.0134571,"3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi///wikidata///metacyc///hmdb","3-Chloro-1,2-propanediol///3-Chloropropane-1,2-diol///alpha-Chlorohydrin///96-24-2///Chlorodeoxyglycerol///Glycerol alpha-monochlorohydrin///Epibloc///1,2-Propanediol, 3-chloro-///3-Chloropropylene glycol///3-Chloropropanediol///Glycerol chlorohydrin///a-chlorohydrin///Monochlorohydrin///1-Chloro-2,3-propanediol///1-Chloropropane-2,3-diol///Chloropropanediol///Glyceryl chloride///1-Chloro-2,3-dihydroxypropane///alpha-Chlorohydrine///2,3-Dihydroxypropyl chloride///Chlorhydrin///Glycerin epichlorohydrin///Monochlorhydrin///Glycerol 3-chlorohydrin///3-CHLORO-1,2-DIHYDROXYPROPANE///1-Chloro-1-deoxyglycerol///3-MCPD///u 5897///.alpha.-Chlorohydrin///1,2-Dihydroxy-3-chloropropane///alpha-Monochlorohydrin///1,2-Propanediol, 3-dichloro-///3-Chloro-1,2-propylene glycol///Caswell No. 214A///(RS)-3-chloro-1,2-propanediol///U-5897///Glyceryl alpha-chlorohydrin///Glyceryl-alpha-chlorohydrin///3-Chloro-1,2-propandiol///3-chloro-propane-1,2-diol///Glycerin alpha-monochlorhydrin///3-Monochloro-1,2-propanediol///CCRIS 4607///CHEBI:18721///HSDB 2052///SSZWWUDQMAHNAQ-UHFFFAOYSA-N///(+-)-2,3-Dihydroxychloropropane///EINECS 202-492-4///UN2689///beta,beta'-Dihydroxyisopropyl chloride",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
[111,10.17958,3636717.5,23.33,"('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')","[(54.034702301025391, 4574.2255859375), (70.065956115722656, 44341.96484375), (71.061233520507812, 30699.68359375), (78.999656677246094, 2387.144775390625), (83.061080932617188, 3326.86572265625), (87.004638671875, 46233.890625), (87.505020141601562, 3291.536376953125), (88.004776000976562, 43701.265625), (88.503608703613281, 3768.183837890625), (89.00244140625, 10627.080078125), (96.010139465332031, 2737.302490234375), (97.010093688964844, 37576.98046875), (98.007415771484375, 3050.9677734375), (98.512336730957031, 2724.947021484375), (99.013633728027344, 2546.37109375), (99.512550354003906, 4556.58203125), (108.51799011230469, 2322.212158203125), (110.06062316894531, 3677.703857421875), (110.09621429443359, 3657.361328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SSZWWUDQMAHNAQ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000283836,"SSZWWUDQMAHNAQ-UHFFFAOYSA-N",116200,"CHEBI:18721","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18721","A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3.","C3H7ClO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",110.0134571,"3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi///wikidata///metacyc///hmdb","3-Chloro-1,2-propanediol///3-Chloropropane-1,2-diol///alpha-Chlorohydrin///96-24-2///Chlorodeoxyglycerol///Glycerol alpha-monochlorohydrin///Epibloc///1,2-Propanediol, 3-chloro-///3-Chloropropylene glycol///3-Chloropropanediol///Glycerol chlorohydrin///a-chlorohydrin///Monochlorohydrin///1-Chloro-2,3-propanediol///1-Chloropropane-2,3-diol///Chloropropanediol///Glyceryl chloride///1-Chloro-2,3-dihydroxypropane///alpha-Chlorohydrine///2,3-Dihydroxypropyl chloride///Chlorhydrin///Glycerin epichlorohydrin///Monochlorhydrin///Glycerol 3-chlorohydrin///3-CHLORO-1,2-DIHYDROXYPROPANE///1-Chloro-1-deoxyglycerol///3-MCPD///u 5897///.alpha.-Chlorohydrin///1,2-Dihydroxy-3-chloropropane///alpha-Monochlorohydrin///1,2-Propanediol, 3-dichloro-///3-Chloro-1,2-propylene glycol///Caswell No. 214A///(RS)-3-chloro-1,2-propanediol///U-5897///Glyceryl alpha-chlorohydrin///Glyceryl-alpha-chlorohydrin///3-Chloro-1,2-propandiol///3-chloro-propane-1,2-diol///Glycerin alpha-monochlorhydrin///3-Monochloro-1,2-propanediol///CCRIS 4607///CHEBI:18721///HSDB 2052///SSZWWUDQMAHNAQ-UHFFFAOYSA-N///(+-)-2,3-Dihydroxychloropropane///EINECS 202-492-4///UN2689///beta,beta'-Dihydroxyisopropyl chloride",null,116200,"CHEBI:18721","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18721","A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3.","C3H7ClO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",110.0134571,"3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi///wikidata///metacyc///hmdb","3-Chloro-1,2-propanediol///3-Chloropropane-1,2-diol///alpha-Chlorohydrin///96-24-2///Chlorodeoxyglycerol///Glycerol alpha-monochlorohydrin///Epibloc///1,2-Propanediol, 3-chloro-///3-Chloropropylene glycol///3-Chloropropanediol///Glycerol chlorohydrin///a-chlorohydrin///Monochlorohydrin///1-Chloro-2,3-propanediol///1-Chloropropane-2,3-diol///Chloropropanediol///Glyceryl chloride///1-Chloro-2,3-dihydroxypropane///alpha-Chlorohydrine///2,3-Dihydroxypropyl chloride///Chlorhydrin///Glycerin epichlorohydrin///Monochlorhydrin///Glycerol 3-chlorohydrin///3-CHLORO-1,2-DIHYDROXYPROPANE///1-Chloro-1-deoxyglycerol///3-MCPD///u 5897///.alpha.-Chlorohydrin///1,2-Dihydroxy-3-chloropropane///alpha-Monochlorohydrin///1,2-Propanediol, 3-dichloro-///3-Chloro-1,2-propylene glycol///Caswell No. 214A///(RS)-3-chloro-1,2-propanediol///U-5897///Glyceryl alpha-chlorohydrin///Glyceryl-alpha-chlorohydrin///3-Chloro-1,2-propandiol///3-chloro-propane-1,2-diol///Glycerin alpha-monochlorhydrin///3-Monochloro-1,2-propanediol///CCRIS 4607///CHEBI:18721///HSDB 2052///SSZWWUDQMAHNAQ-UHFFFAOYSA-N///(+-)-2,3-Dihydroxychloropropane///EINECS 202-492-4///UN2689///beta,beta'-Dihydroxyisopropyl chloride",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,10.17958,3636717.5,23.33,"('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')","[(54.034702301025391, 4574.2255859375), (70.065956115722656, 44341.96484375), (71.061233520507812, 30699.68359375), (78.999656677246094, 2387.144775390625), (83.061080932617188, 3326.86572265625), (87.004638671875, 46233.890625), (87.505020141601562, 3291.536376953125), (88.004776000976562, 43701.265625), (88.503608703613281, 3768.183837890625), (89.00244140625, 10627.080078125), (96.010139465332031, 2737.302490234375), (97.010093688964844, 37576.98046875), (98.007415771484375, 3050.9677734375), (98.512336730957031, 2724.947021484375), (99.013633728027344, 2546.37109375), (99.512550354003906, 4556.58203125), (108.51799011230469, 2322.212158203125), (110.06062316894531, 3677.703857421875), (110.09621429443359, 3657.361328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SSZWWUDQMAHNAQ-VKHMYHEASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000283836,"SSZWWUDQMAHNAQ-VKHMYHEASA-N",116128,"CHEBI:18663","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18663","The (R)-stereoisomer of 3-chloro-1,2-propanediol.","C3H7ClO2",{"$nulls":3},"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",{"$nulls":6},110.0134571,"(R)-(-)-3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",0,1,0,148793,"http://pubchem.ncbi.nlm.nih.gov/compound/148793","chebi","(R)-(-)-3-Chloro-1,2-propanediol///57090-45-6///(R)-3-Chloro-1,2-propanediol///(R)-3-Chloropropane-1,2-diol///(2R)-3-chloropropane-1,2-diol///CCRIS 7387///CHEBI:18663///1,2-Propanediol, 3-chloro-, (R)-///(R)-alpha-Glycerol chlorohydrin///312745-09-8///C3H7ClO2///PubChem5741///(-)-alpha-chlorohydrin///AC1L3XTB///UNII-64YMO02KAE///AC1Q77QD///64YMO02KAE///SCHEMBL58389///KSC496E3R///MLS001074871///(R)-(-)-alpha-Chlorohydrin///540056_ALDRICH///CHEMBL1794186///26075_FLUKA///CTK3J6238///(R)-(-)-alpha-Monochlorohydrin///SSZWWUDQMAHNAQ-VKHMYHEASA-N///(R)-3-chloro-propane-1,2-diol///HMS2232L24///ACT05632///ZINC2041175///(2R)-3-chloranylpropane-1,2-diol///ANW-32636///CC0031///FC1284///MFCD00135169///ZINC02041175///(R)-()-3-Chloro-1,2-propanediol///(R)-(-)-3Chloro-1,2-propanediol///AKOS015848751///AC-7038///AM81449///AN-9436///CC-1254///CS15061///LS30055///AJ-33287///AK-50745///BR-50745///CJ-07673",null,116128,"CHEBI:18663","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18663","The (R)-stereoisomer of 3-chloro-1,2-propanediol.","C3H7ClO2",{"$nulls":3},"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",{"$nulls":6},110.0134571,"(R)-(-)-3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",0,1,0,148793,"http://pubchem.ncbi.nlm.nih.gov/compound/148793","chebi","(R)-(-)-3-Chloro-1,2-propanediol///57090-45-6///(R)-3-Chloro-1,2-propanediol///(R)-3-Chloropropane-1,2-diol///(2R)-3-chloropropane-1,2-diol///CCRIS 7387///CHEBI:18663///1,2-Propanediol, 3-chloro-, (R)-///(R)-alpha-Glycerol chlorohydrin///312745-09-8///C3H7ClO2///PubChem5741///(-)-alpha-chlorohydrin///AC1L3XTB///UNII-64YMO02KAE///AC1Q77QD///64YMO02KAE///SCHEMBL58389///KSC496E3R///MLS001074871///(R)-(-)-alpha-Chlorohydrin///540056_ALDRICH///CHEMBL1794186///26075_FLUKA///CTK3J6238///(R)-(-)-alpha-Monochlorohydrin///SSZWWUDQMAHNAQ-VKHMYHEASA-N///(R)-3-chloro-propane-1,2-diol///HMS2232L24///ACT05632///ZINC2041175///(2R)-3-chloranylpropane-1,2-diol///ANW-32636///CC0031///FC1284///MFCD00135169///ZINC02041175///(R)-()-3-Chloro-1,2-propanediol///(R)-(-)-3Chloro-1,2-propanediol///AKOS015848751///AC-7038///AM81449///AN-9436///CC-1254///CS15061///LS30055///AJ-33287///AK-50745///BR-50745///CJ-07673",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
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0.00054857990946]",0.002016189,"CCIVGXIOQKPBKL-UHFFFAOYSA-N",14298,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",110.0037651,"Ethanesulfonic acid","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",0,1,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,14298,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",110.0037651,"Ethanesulfonic acid","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",0,1,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
[111,2.1565283,2355446.5,43.33,"('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')","[(53.657138824462891, 3651.166259765625), (55.935195922851562, 3421.453369140625), (56.965789794921875, 579229.125), (57.935611724853516, 17435.494140625), (58.505355834960938, 50296.01171875), (58.593376159667969, 3418.606689453125), (60.045383453369141, 6732.6865234375), (67.510704040527344, 164703.609375), (68.050315856933594, 4775.9580078125), (69.994697570800781, 3306.22509765625), (70.01336669921875, 39381.50390625), (70.942619323730469, 7574.7724609375), (72.937950134277344, 28539.7578125), (73.898284912109375, 3605.5087890625), (74.976142883300781, 7719.21875), (76.49688720703125, 13352.740234375), (76.511566162109375, 5948.44287109375), (76.515975952148438, 168803.84375), (77.999420166015625, 7850.36865234375), (78.999671936035156, 17754.71875), (79.018646240234375, 445319.65625), (79.520545959472656, 8729.1923828125), (83.061454772949219, 6224.0927734375), (84.946601867675781, 5023.9951171875), (85.521339416503906, 36149.4609375), (87.004783630371094, 345371.5), (87.506317138671875, 53505.265625), (87.996932983398438, 5438.5400390625), (88.00494384765625, 492962.25), (88.023849487304688, 509850.03125), (88.503555297851562, 67671.4921875), (88.525482177734375, 18224.830078125), (88.952545166015625, 4051.3251953125), (89.002578735351562, 81884.53125), (90.948326110839844, 8477.748046875), (94.029144287109375, 5816.71728515625), (96.009986877441406, 49907.296875), (96.511848449707031, 6485.4970703125), (97.010139465332031, 504501.5), (97.028762817382812, 42863.828125), (97.511573791503906, 19688.859375), (98.007797241210938, 76037.671875), (98.512619018554688, 4961.6591796875), (99.512825012207031, 19608.10546875), (102.12185668945312, 4452.7763671875), (103.22078704833984, 3838.6220703125), (106.01533508300781, 49538.5625), (107.01303100585938, 5317.740234375), (107.64107513427734, 3643.2294921875), (110.06004333496094, 4367.2099609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CCIVGXIOQKPBKL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.002016189,"CCIVGXIOQKPBKL-UHFFFAOYSA-N",14298,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",110.0037651,"Ethanesulfonic acid","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",0,1,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,14298,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",110.0037651,"Ethanesulfonic acid","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",0,1,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,2.1565283,2355446.5,43.33,"('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')","[(53.657138824462891, 3651.166259765625), (55.935195922851562, 3421.453369140625), (56.965789794921875, 579229.125), (57.935611724853516, 17435.494140625), (58.505355834960938, 50296.01171875), (58.593376159667969, 3418.606689453125), (60.045383453369141, 6732.6865234375), (67.510704040527344, 164703.609375), (68.050315856933594, 4775.9580078125), (69.994697570800781, 3306.22509765625), (70.01336669921875, 39381.50390625), (70.942619323730469, 7574.7724609375), (72.937950134277344, 28539.7578125), (73.898284912109375, 3605.5087890625), (74.976142883300781, 7719.21875), (76.49688720703125, 13352.740234375), (76.511566162109375, 5948.44287109375), (76.515975952148438, 168803.84375), (77.999420166015625, 7850.36865234375), (78.999671936035156, 17754.71875), (79.018646240234375, 445319.65625), (79.520545959472656, 8729.1923828125), (83.061454772949219, 6224.0927734375), (84.946601867675781, 5023.9951171875), (85.521339416503906, 36149.4609375), (87.004783630371094, 345371.5), (87.506317138671875, 53505.265625), (87.996932983398438, 5438.5400390625), (88.00494384765625, 492962.25), (88.023849487304688, 509850.03125), (88.503555297851562, 67671.4921875), (88.525482177734375, 18224.830078125), (88.952545166015625, 4051.3251953125), (89.002578735351562, 81884.53125), (90.948326110839844, 8477.748046875), (94.029144287109375, 5816.71728515625), (96.009986877441406, 49907.296875), (96.511848449707031, 6485.4970703125), (97.010139465332031, 504501.5), (97.028762817382812, 42863.828125), (97.511573791503906, 19688.859375), (98.007797241210938, 76037.671875), (98.512619018554688, 4961.6591796875), (99.512825012207031, 19608.10546875), (102.12185668945312, 4452.7763671875), (103.22078704833984, 3838.6220703125), (106.01533508300781, 49538.5625), (107.01303100585938, 5317.740234375), (107.64107513427734, 3643.2294921875), (110.06004333496094, 4367.2099609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MBABOKRGFJTBAE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000672064,"MBABOKRGFJTBAE-UHFFFAOYSA-N",72536,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",110.0037651,"METHYL METHANESULFONATE","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",0,1,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,72536,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",110.0037651,"METHYL METHANESULFONATE","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",0,1,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
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(58.505355834960938, 50296.01171875), (58.593376159667969, 3418.606689453125), (60.045383453369141, 6732.6865234375), (67.510704040527344, 164703.609375), (68.050315856933594, 4775.9580078125), (69.994697570800781, 3306.22509765625), (70.01336669921875, 39381.50390625), (70.942619323730469, 7574.7724609375), (72.937950134277344, 28539.7578125), (73.898284912109375, 3605.5087890625), (74.976142883300781, 7719.21875), (76.49688720703125, 13352.740234375), (76.511566162109375, 5948.44287109375), (76.515975952148438, 168803.84375), (77.999420166015625, 7850.36865234375), (78.999671936035156, 17754.71875), (79.018646240234375, 445319.65625), (79.520545959472656, 8729.1923828125), (83.061454772949219, 6224.0927734375), (84.946601867675781, 5023.9951171875), (85.521339416503906, 36149.4609375), (87.004783630371094, 345371.5), (87.506317138671875, 53505.265625), (87.996932983398438, 5438.5400390625), (88.00494384765625, 492962.25), (88.023849487304688, 509850.03125), (88.503555297851562, 67671.4921875), (88.525482177734375, 18224.830078125), (88.952545166015625, 4051.3251953125), (89.002578735351562, 81884.53125), (90.948326110839844, 8477.748046875), (94.029144287109375, 5816.71728515625), (96.009986877441406, 49907.296875), (96.511848449707031, 6485.4970703125), (97.010139465332031, 504501.5), (97.028762817382812, 42863.828125), (97.511573791503906, 19688.859375), (98.007797241210938, 76037.671875), (98.512619018554688, 4961.6591796875), (99.512825012207031, 19608.10546875), (102.12185668945312, 4452.7763671875), (103.22078704833984, 3838.6220703125), (106.01533508300781, 49538.5625), (107.01303100585938, 5317.740234375), (107.64107513427734, 3643.2294921875), (110.06004333496094, 4367.2099609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MBABOKRGFJTBAE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000672064,"MBABOKRGFJTBAE-UHFFFAOYSA-N",72536,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",110.0037651,"METHYL METHANESULFONATE","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",0,1,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,72536,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",110.0037651,"METHYL METHANESULFONATE","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",0,1,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,2.1565283,2355446.5,43.33,"('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')","[(53.657138824462891, 3651.166259765625), (55.935195922851562, 3421.453369140625), (56.965789794921875, 579229.125), (57.935611724853516, 17435.494140625), (58.505355834960938, 50296.01171875), (58.593376159667969, 3418.606689453125), (60.045383453369141, 6732.6865234375), (67.510704040527344, 164703.609375), (68.050315856933594, 4775.9580078125), (69.994697570800781, 3306.22509765625), (70.01336669921875, 39381.50390625), (70.942619323730469, 7574.7724609375), (72.937950134277344, 28539.7578125), (73.898284912109375, 3605.5087890625), (74.976142883300781, 7719.21875), (76.49688720703125, 13352.740234375), (76.511566162109375, 5948.44287109375), (76.515975952148438, 168803.84375), (77.999420166015625, 7850.36865234375), (78.999671936035156, 17754.71875), (79.018646240234375, 445319.65625), (79.520545959472656, 8729.1923828125), (83.061454772949219, 6224.0927734375), (84.946601867675781, 5023.9951171875), (85.521339416503906, 36149.4609375), (87.004783630371094, 345371.5), (87.506317138671875, 53505.265625), (87.996932983398438, 5438.5400390625), (88.00494384765625, 492962.25), (88.023849487304688, 509850.03125), (88.503555297851562, 67671.4921875), (88.525482177734375, 18224.830078125), (88.952545166015625, 4051.3251953125), (89.002578735351562, 81884.53125), (90.948326110839844, 8477.748046875), (94.029144287109375, 5816.71728515625), (96.009986877441406, 49907.296875), (96.511848449707031, 6485.4970703125), (97.010139465332031, 504501.5), (97.028762817382812, 42863.828125), (97.511573791503906, 19688.859375), (98.007797241210938, 76037.671875), (98.512619018554688, 4961.6591796875), (99.512825012207031, 19608.10546875), (102.12185668945312, 4452.7763671875), (103.22078704833984, 3838.6220703125), (106.01533508300781, 49538.5625), (107.01303100585938, 5317.740234375), (107.64107513427734, 3643.2294921875), (110.06004333496094, 4367.2099609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VUERQRKTYBIULR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.003825982,"VUERQRKTYBIULR-UHFFFAOYSA-N",130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
[111,2.1565283,2355446.5,43.33,"('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')","[(53.657138824462891, 3651.166259765625), (55.935195922851562, 3421.453369140625), (56.965789794921875, 579229.125), (57.935611724853516, 17435.494140625), (58.505355834960938, 50296.01171875), (58.593376159667969, 3418.606689453125), (60.045383453369141, 6732.6865234375), (67.510704040527344, 164703.609375), (68.050315856933594, 4775.9580078125), (69.994697570800781, 3306.22509765625), (70.01336669921875, 39381.50390625), (70.942619323730469, 7574.7724609375), (72.937950134277344, 28539.7578125), (73.898284912109375, 3605.5087890625), (74.976142883300781, 7719.21875), (76.49688720703125, 13352.740234375), (76.511566162109375, 5948.44287109375), (76.515975952148438, 168803.84375), (77.999420166015625, 7850.36865234375), (78.999671936035156, 17754.71875), (79.018646240234375, 445319.65625), (79.520545959472656, 8729.1923828125), (83.061454772949219, 6224.0927734375), (84.946601867675781, 5023.9951171875), (85.521339416503906, 36149.4609375), (87.004783630371094, 345371.5), (87.506317138671875, 53505.265625), (87.996932983398438, 5438.5400390625), (88.00494384765625, 492962.25), (88.023849487304688, 509850.03125), (88.503555297851562, 67671.4921875), (88.525482177734375, 18224.830078125), (88.952545166015625, 4051.3251953125), (89.002578735351562, 81884.53125), (90.948326110839844, 8477.748046875), (94.029144287109375, 5816.71728515625), (96.009986877441406, 49907.296875), (96.511848449707031, 6485.4970703125), (97.010139465332031, 504501.5), (97.028762817382812, 42863.828125), (97.511573791503906, 19688.859375), (98.007797241210938, 76037.671875), (98.512619018554688, 4961.6591796875), (99.512825012207031, 19608.10546875), (102.12185668945312, 4452.7763671875), (103.22078704833984, 3838.6220703125), (106.01533508300781, 49538.5625), (107.01303100585938, 5317.740234375), (107.64107513427734, 3643.2294921875), (110.06004333496094, 4367.2099609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VUERQRKTYBIULR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.003825982,"VUERQRKTYBIULR-UHFFFAOYSA-N",130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
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0.00054857990946]",0.000133453,"SSZWWUDQMAHNAQ-UHFFFAOYSA-N",116200,"CHEBI:18721","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18721","A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3.","C3H7ClO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",110.0134571,"3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi///wikidata///metacyc///hmdb","3-Chloro-1,2-propanediol///3-Chloropropane-1,2-diol///alpha-Chlorohydrin///96-24-2///Chlorodeoxyglycerol///Glycerol alpha-monochlorohydrin///Epibloc///1,2-Propanediol, 3-chloro-///3-Chloropropylene glycol///3-Chloropropanediol///Glycerol chlorohydrin///a-chlorohydrin///Monochlorohydrin///1-Chloro-2,3-propanediol///1-Chloropropane-2,3-diol///Chloropropanediol///Glyceryl chloride///1-Chloro-2,3-dihydroxypropane///alpha-Chlorohydrine///2,3-Dihydroxypropyl chloride///Chlorhydrin///Glycerin epichlorohydrin///Monochlorhydrin///Glycerol 3-chlorohydrin///3-CHLORO-1,2-DIHYDROXYPROPANE///1-Chloro-1-deoxyglycerol///3-MCPD///u 5897///.alpha.-Chlorohydrin///1,2-Dihydroxy-3-chloropropane///alpha-Monochlorohydrin///1,2-Propanediol, 3-dichloro-///3-Chloro-1,2-propylene glycol///Caswell No. 214A///(RS)-3-chloro-1,2-propanediol///U-5897///Glyceryl alpha-chlorohydrin///Glyceryl-alpha-chlorohydrin///3-Chloro-1,2-propandiol///3-chloro-propane-1,2-diol///Glycerin alpha-monochlorhydrin///3-Monochloro-1,2-propanediol///CCRIS 4607///CHEBI:18721///HSDB 2052///SSZWWUDQMAHNAQ-UHFFFAOYSA-N///(+-)-2,3-Dihydroxychloropropane///EINECS 202-492-4///UN2689///beta,beta'-Dihydroxyisopropyl chloride",null,116200,"CHEBI:18721","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18721","A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3.","C3H7ClO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",110.0134571,"3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi///wikidata///metacyc///hmdb","3-Chloro-1,2-propanediol///3-Chloropropane-1,2-diol///alpha-Chlorohydrin///96-24-2///Chlorodeoxyglycerol///Glycerol alpha-monochlorohydrin///Epibloc///1,2-Propanediol, 3-chloro-///3-Chloropropylene glycol///3-Chloropropanediol///Glycerol chlorohydrin///a-chlorohydrin///Monochlorohydrin///1-Chloro-2,3-propanediol///1-Chloropropane-2,3-diol///Chloropropanediol///Glyceryl chloride///1-Chloro-2,3-dihydroxypropane///alpha-Chlorohydrine///2,3-Dihydroxypropyl chloride///Chlorhydrin///Glycerin epichlorohydrin///Monochlorhydrin///Glycerol 3-chlorohydrin///3-CHLORO-1,2-DIHYDROXYPROPANE///1-Chloro-1-deoxyglycerol///3-MCPD///u 5897///.alpha.-Chlorohydrin///1,2-Dihydroxy-3-chloropropane///alpha-Monochlorohydrin///1,2-Propanediol, 3-dichloro-///3-Chloro-1,2-propylene glycol///Caswell No. 214A///(RS)-3-chloro-1,2-propanediol///U-5897///Glyceryl alpha-chlorohydrin///Glyceryl-alpha-chlorohydrin///3-Chloro-1,2-propandiol///3-chloro-propane-1,2-diol///Glycerin alpha-monochlorhydrin///3-Monochloro-1,2-propanediol///CCRIS 4607///CHEBI:18721///HSDB 2052///SSZWWUDQMAHNAQ-UHFFFAOYSA-N///(+-)-2,3-Dihydroxychloropropane///EINECS 202-492-4///UN2689///beta,beta'-Dihydroxyisopropyl chloride",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
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(58.505355834960938, 50296.01171875), (58.593376159667969, 3418.606689453125), (60.045383453369141, 6732.6865234375), (67.510704040527344, 164703.609375), (68.050315856933594, 4775.9580078125), (69.994697570800781, 3306.22509765625), (70.01336669921875, 39381.50390625), (70.942619323730469, 7574.7724609375), (72.937950134277344, 28539.7578125), (73.898284912109375, 3605.5087890625), (74.976142883300781, 7719.21875), (76.49688720703125, 13352.740234375), (76.511566162109375, 5948.44287109375), (76.515975952148438, 168803.84375), (77.999420166015625, 7850.36865234375), (78.999671936035156, 17754.71875), (79.018646240234375, 445319.65625), (79.520545959472656, 8729.1923828125), (83.061454772949219, 6224.0927734375), (84.946601867675781, 5023.9951171875), (85.521339416503906, 36149.4609375), (87.004783630371094, 345371.5), (87.506317138671875, 53505.265625), (87.996932983398438, 5438.5400390625), (88.00494384765625, 492962.25), (88.023849487304688, 509850.03125), (88.503555297851562, 67671.4921875), (88.525482177734375, 18224.830078125), (88.952545166015625, 4051.3251953125), (89.002578735351562, 81884.53125), (90.948326110839844, 8477.748046875), (94.029144287109375, 5816.71728515625), (96.009986877441406, 49907.296875), (96.511848449707031, 6485.4970703125), (97.010139465332031, 504501.5), (97.028762817382812, 42863.828125), (97.511573791503906, 19688.859375), (98.007797241210938, 76037.671875), (98.512619018554688, 4961.6591796875), (99.512825012207031, 19608.10546875), (102.12185668945312, 4452.7763671875), (103.22078704833984, 3838.6220703125), (106.01533508300781, 49538.5625), (107.01303100585938, 5317.740234375), (107.64107513427734, 3643.2294921875), (110.06004333496094, 4367.2099609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SSZWWUDQMAHNAQ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000133453,"SSZWWUDQMAHNAQ-UHFFFAOYSA-N",116200,"CHEBI:18721","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18721","A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3.","C3H7ClO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",110.0134571,"3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi///wikidata///metacyc///hmdb","3-Chloro-1,2-propanediol///3-Chloropropane-1,2-diol///alpha-Chlorohydrin///96-24-2///Chlorodeoxyglycerol///Glycerol alpha-monochlorohydrin///Epibloc///1,2-Propanediol, 3-chloro-///3-Chloropropylene glycol///3-Chloropropanediol///Glycerol chlorohydrin///a-chlorohydrin///Monochlorohydrin///1-Chloro-2,3-propanediol///1-Chloropropane-2,3-diol///Chloropropanediol///Glyceryl chloride///1-Chloro-2,3-dihydroxypropane///alpha-Chlorohydrine///2,3-Dihydroxypropyl chloride///Chlorhydrin///Glycerin epichlorohydrin///Monochlorhydrin///Glycerol 3-chlorohydrin///3-CHLORO-1,2-DIHYDROXYPROPANE///1-Chloro-1-deoxyglycerol///3-MCPD///u 5897///.alpha.-Chlorohydrin///1,2-Dihydroxy-3-chloropropane///alpha-Monochlorohydrin///1,2-Propanediol, 3-dichloro-///3-Chloro-1,2-propylene glycol///Caswell No. 214A///(RS)-3-chloro-1,2-propanediol///U-5897///Glyceryl alpha-chlorohydrin///Glyceryl-alpha-chlorohydrin///3-Chloro-1,2-propandiol///3-chloro-propane-1,2-diol///Glycerin alpha-monochlorhydrin///3-Monochloro-1,2-propanediol///CCRIS 4607///CHEBI:18721///HSDB 2052///SSZWWUDQMAHNAQ-UHFFFAOYSA-N///(+-)-2,3-Dihydroxychloropropane///EINECS 202-492-4///UN2689///beta,beta'-Dihydroxyisopropyl chloride",null,116200,"CHEBI:18721","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18721","A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3.","C3H7ClO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",110.0134571,"3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi///wikidata///metacyc///hmdb","3-Chloro-1,2-propanediol///3-Chloropropane-1,2-diol///alpha-Chlorohydrin///96-24-2///Chlorodeoxyglycerol///Glycerol alpha-monochlorohydrin///Epibloc///1,2-Propanediol, 3-chloro-///3-Chloropropylene glycol///3-Chloropropanediol///Glycerol chlorohydrin///a-chlorohydrin///Monochlorohydrin///1-Chloro-2,3-propanediol///1-Chloropropane-2,3-diol///Chloropropanediol///Glyceryl chloride///1-Chloro-2,3-dihydroxypropane///alpha-Chlorohydrine///2,3-Dihydroxypropyl chloride///Chlorhydrin///Glycerin epichlorohydrin///Monochlorhydrin///Glycerol 3-chlorohydrin///3-CHLORO-1,2-DIHYDROXYPROPANE///1-Chloro-1-deoxyglycerol///3-MCPD///u 5897///.alpha.-Chlorohydrin///1,2-Dihydroxy-3-chloropropane///alpha-Monochlorohydrin///1,2-Propanediol, 3-dichloro-///3-Chloro-1,2-propylene glycol///Caswell No. 214A///(RS)-3-chloro-1,2-propanediol///U-5897///Glyceryl alpha-chlorohydrin///Glyceryl-alpha-chlorohydrin///3-Chloro-1,2-propandiol///3-chloro-propane-1,2-diol///Glycerin alpha-monochlorhydrin///3-Monochloro-1,2-propanediol///CCRIS 4607///CHEBI:18721///HSDB 2052///SSZWWUDQMAHNAQ-UHFFFAOYSA-N///(+-)-2,3-Dihydroxychloropropane///EINECS 202-492-4///UN2689///beta,beta'-Dihydroxyisopropyl chloride",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,2.1565283,2355446.5,43.33,"('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')","[(53.657138824462891, 3651.166259765625), (55.935195922851562, 3421.453369140625), (56.965789794921875, 579229.125), (57.935611724853516, 17435.494140625), (58.505355834960938, 50296.01171875), (58.593376159667969, 3418.606689453125), (60.045383453369141, 6732.6865234375), (67.510704040527344, 164703.609375), (68.050315856933594, 4775.9580078125), (69.994697570800781, 3306.22509765625), (70.01336669921875, 39381.50390625), (70.942619323730469, 7574.7724609375), (72.937950134277344, 28539.7578125), (73.898284912109375, 3605.5087890625), (74.976142883300781, 7719.21875), (76.49688720703125, 13352.740234375), (76.511566162109375, 5948.44287109375), (76.515975952148438, 168803.84375), (77.999420166015625, 7850.36865234375), (78.999671936035156, 17754.71875), (79.018646240234375, 445319.65625), (79.520545959472656, 8729.1923828125), (83.061454772949219, 6224.0927734375), (84.946601867675781, 5023.9951171875), (85.521339416503906, 36149.4609375), (87.004783630371094, 345371.5), (87.506317138671875, 53505.265625), (87.996932983398438, 5438.5400390625), (88.00494384765625, 492962.25), (88.023849487304688, 509850.03125), (88.503555297851562, 67671.4921875), (88.525482177734375, 18224.830078125), (88.952545166015625, 4051.3251953125), (89.002578735351562, 81884.53125), (90.948326110839844, 8477.748046875), (94.029144287109375, 5816.71728515625), (96.009986877441406, 49907.296875), (96.511848449707031, 6485.4970703125), (97.010139465332031, 504501.5), (97.028762817382812, 42863.828125), (97.511573791503906, 19688.859375), (98.007797241210938, 76037.671875), (98.512619018554688, 4961.6591796875), (99.512825012207031, 19608.10546875), (102.12185668945312, 4452.7763671875), (103.22078704833984, 3838.6220703125), (106.01533508300781, 49538.5625), (107.01303100585938, 5317.740234375), (107.64107513427734, 3643.2294921875), (110.06004333496094, 4367.2099609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SSZWWUDQMAHNAQ-VKHMYHEASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000133453,"SSZWWUDQMAHNAQ-VKHMYHEASA-N",116128,"CHEBI:18663","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18663","The (R)-stereoisomer of 3-chloro-1,2-propanediol.","C3H7ClO2",{"$nulls":3},"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",{"$nulls":6},110.0134571,"(R)-(-)-3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",0,1,0,148793,"http://pubchem.ncbi.nlm.nih.gov/compound/148793","chebi","(R)-(-)-3-Chloro-1,2-propanediol///57090-45-6///(R)-3-Chloro-1,2-propanediol///(R)-3-Chloropropane-1,2-diol///(2R)-3-chloropropane-1,2-diol///CCRIS 7387///CHEBI:18663///1,2-Propanediol, 3-chloro-, (R)-///(R)-alpha-Glycerol chlorohydrin///312745-09-8///C3H7ClO2///PubChem5741///(-)-alpha-chlorohydrin///AC1L3XTB///UNII-64YMO02KAE///AC1Q77QD///64YMO02KAE///SCHEMBL58389///KSC496E3R///MLS001074871///(R)-(-)-alpha-Chlorohydrin///540056_ALDRICH///CHEMBL1794186///26075_FLUKA///CTK3J6238///(R)-(-)-alpha-Monochlorohydrin///SSZWWUDQMAHNAQ-VKHMYHEASA-N///(R)-3-chloro-propane-1,2-diol///HMS2232L24///ACT05632///ZINC2041175///(2R)-3-chloranylpropane-1,2-diol///ANW-32636///CC0031///FC1284///MFCD00135169///ZINC02041175///(R)-()-3-Chloro-1,2-propanediol///(R)-(-)-3Chloro-1,2-propanediol///AKOS015848751///AC-7038///AM81449///AN-9436///CC-1254///CS15061///LS30055///AJ-33287///AK-50745///BR-50745///CJ-07673",null,116128,"CHEBI:18663","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18663","The (R)-stereoisomer of 3-chloro-1,2-propanediol.","C3H7ClO2",{"$nulls":3},"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",{"$nulls":6},110.0134571,"(R)-(-)-3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",0,1,0,148793,"http://pubchem.ncbi.nlm.nih.gov/compound/148793","chebi","(R)-(-)-3-Chloro-1,2-propanediol///57090-45-6///(R)-3-Chloro-1,2-propanediol///(R)-3-Chloropropane-1,2-diol///(2R)-3-chloropropane-1,2-diol///CCRIS 7387///CHEBI:18663///1,2-Propanediol, 3-chloro-, (R)-///(R)-alpha-Glycerol chlorohydrin///312745-09-8///C3H7ClO2///PubChem5741///(-)-alpha-chlorohydrin///AC1L3XTB///UNII-64YMO02KAE///AC1Q77QD///64YMO02KAE///SCHEMBL58389///KSC496E3R///MLS001074871///(R)-(-)-alpha-Chlorohydrin///540056_ALDRICH///CHEMBL1794186///26075_FLUKA///CTK3J6238///(R)-(-)-alpha-Monochlorohydrin///SSZWWUDQMAHNAQ-VKHMYHEASA-N///(R)-3-chloro-propane-1,2-diol///HMS2232L24///ACT05632///ZINC2041175///(2R)-3-chloranylpropane-1,2-diol///ANW-32636///CC0031///FC1284///MFCD00135169///ZINC02041175///(R)-()-3-Chloro-1,2-propanediol///(R)-(-)-3Chloro-1,2-propanediol///AKOS015848751///AC-7038///AM81449///AN-9436///CC-1254///CS15061///LS30055///AJ-33287///AK-50745///BR-50745///CJ-07673",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
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3-chloro-1,2-propanediol.","C3H7ClO2",{"$nulls":3},"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",{"$nulls":6},110.0134571,"(R)-(-)-3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",0,1,0,148793,"http://pubchem.ncbi.nlm.nih.gov/compound/148793","chebi","(R)-(-)-3-Chloro-1,2-propanediol///57090-45-6///(R)-3-Chloro-1,2-propanediol///(R)-3-Chloropropane-1,2-diol///(2R)-3-chloropropane-1,2-diol///CCRIS 7387///CHEBI:18663///1,2-Propanediol, 3-chloro-, (R)-///(R)-alpha-Glycerol 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5554.80615234375), (60.045127868652344, 40056.10546875), (67.491752624511719, 7921.390625), (67.510650634765625, 132382.203125), (70.013351440429688, 42892.22265625), (70.965972900390625, 5881.21484375), (72.937980651855469, 61412.296875), (74.938117980957031, 9172.1298828125), (75.459999084472656, 5941.3544921875), (76.51593017578125, 198442.453125), (77.999290466308594, 10940.46875), (78.999679565429688, 14189.560546875), (79.018585205078125, 409448.9375), (80.043106079101562, 6189.21728515625), (82.430770874023438, 7726.6572265625), (83.061004638671875, 8336.052734375), (84.875411987304688, 5877.57080078125), (85.521095275878906, 73947.1953125), (86.506111145019531, 7650.732421875), (87.004692077636719, 601180.75), (87.506210327148438, 82253.53125), (88.004875183105469, 919651.0), (88.023765563964844, 447296.0625), (88.503463745117188, 177947.0625), (89.002471923828125, 102155.65625), (90.948226928710938, 40037.8515625), (94.526390075683594, 7913.39501953125), (96.0098876953125, 142094.671875), (96.511054992675781, 9461.7119140625), (97.010086059570312, 852679.375), (97.028984069824219, 40411.94140625), (97.508827209472656, 30483.185546875), (98.007774353027344, 116813.2578125), (98.512794494628906, 11607.095703125), (99.512977600097656, 16143.7275390625), (106.01512145996094, 76543.03125), (108.95893096923828, 7541.16064453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CCIVGXIOQKPBKL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.360651E-3,"CCIVGXIOQKPBKL-UHFFFAOYSA-N",14298,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",110.0037651,"Ethanesulfonic acid","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",0,1,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,14298,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",110.0037651,"Ethanesulfonic acid","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",0,1,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
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5554.80615234375), (60.045127868652344, 40056.10546875), (67.491752624511719, 7921.390625), (67.510650634765625, 132382.203125), (70.013351440429688, 42892.22265625), (70.965972900390625, 5881.21484375), (72.937980651855469, 61412.296875), (74.938117980957031, 9172.1298828125), (75.459999084472656, 5941.3544921875), (76.51593017578125, 198442.453125), (77.999290466308594, 10940.46875), (78.999679565429688, 14189.560546875), (79.018585205078125, 409448.9375), (80.043106079101562, 6189.21728515625), (82.430770874023438, 7726.6572265625), (83.061004638671875, 8336.052734375), (84.875411987304688, 5877.57080078125), (85.521095275878906, 73947.1953125), (86.506111145019531, 7650.732421875), (87.004692077636719, 601180.75), (87.506210327148438, 82253.53125), (88.004875183105469, 919651.0), (88.023765563964844, 447296.0625), (88.503463745117188, 177947.0625), (89.002471923828125, 102155.65625), (90.948226928710938, 40037.8515625), (94.526390075683594, 7913.39501953125), (96.0098876953125, 142094.671875), (96.511054992675781, 9461.7119140625), (97.010086059570312, 852679.375), (97.028984069824219, 40411.94140625), (97.508827209472656, 30483.185546875), (98.007774353027344, 116813.2578125), (98.512794494628906, 11607.095703125), (99.512977600097656, 16143.7275390625), (106.01512145996094, 76543.03125), (108.95893096923828, 7541.16064453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CCIVGXIOQKPBKL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.360651E-3,"CCIVGXIOQKPBKL-UHFFFAOYSA-N",14298,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",110.0037651,"Ethanesulfonic acid","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",0,1,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,14298,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",110.0037651,"Ethanesulfonic acid","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",0,1,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,2.5045555,5863024.5,43.33,"('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')","[(55.042671203613281, 5598.34375), (55.935188293457031, 9630.3388671875), (56.965747833251953, 597477.5625), (57.935638427734375, 30899.349609375), (58.505397796630859, 30427.728515625), (59.475170135498047, 5554.80615234375), (60.045127868652344, 40056.10546875), (67.491752624511719, 7921.390625), (67.510650634765625, 132382.203125), (70.013351440429688, 42892.22265625), (70.965972900390625, 5881.21484375), (72.937980651855469, 61412.296875), (74.938117980957031, 9172.1298828125), (75.459999084472656, 5941.3544921875), (76.51593017578125, 198442.453125), (77.999290466308594, 10940.46875), (78.999679565429688, 14189.560546875), (79.018585205078125, 409448.9375), (80.043106079101562, 6189.21728515625), (82.430770874023438, 7726.6572265625), (83.061004638671875, 8336.052734375), (84.875411987304688, 5877.57080078125), (85.521095275878906, 73947.1953125), (86.506111145019531, 7650.732421875), (87.004692077636719, 601180.75), (87.506210327148438, 82253.53125), (88.004875183105469, 919651.0), (88.023765563964844, 447296.0625), (88.503463745117188, 177947.0625), (89.002471923828125, 102155.65625), (90.948226928710938, 40037.8515625), (94.526390075683594, 7913.39501953125), (96.0098876953125, 142094.671875), (96.511054992675781, 9461.7119140625), (97.010086059570312, 852679.375), (97.028984069824219, 40411.94140625), (97.508827209472656, 30483.185546875), (98.007774353027344, 116813.2578125), (98.512794494628906, 11607.095703125), (99.512977600097656, 16143.7275390625), (106.01512145996094, 76543.03125), (108.95893096923828, 7541.16064453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MBABOKRGFJTBAE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000453551,"MBABOKRGFJTBAE-UHFFFAOYSA-N",72536,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",110.0037651,"METHYL METHANESULFONATE","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",0,1,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,72536,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",110.0037651,"METHYL METHANESULFONATE","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",0,1,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
[111,2.5045555,5863024.5,43.33,"('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')","[(55.042671203613281, 5598.34375), (55.935188293457031, 9630.3388671875), (56.965747833251953, 597477.5625), (57.935638427734375, 30899.349609375), (58.505397796630859, 30427.728515625), (59.475170135498047, 5554.80615234375), (60.045127868652344, 40056.10546875), (67.491752624511719, 7921.390625), (67.510650634765625, 132382.203125), (70.013351440429688, 42892.22265625), (70.965972900390625, 5881.21484375), (72.937980651855469, 61412.296875), (74.938117980957031, 9172.1298828125), (75.459999084472656, 5941.3544921875), (76.51593017578125, 198442.453125), (77.999290466308594, 10940.46875), (78.999679565429688, 14189.560546875), (79.018585205078125, 409448.9375), (80.043106079101562, 6189.21728515625), (82.430770874023438, 7726.6572265625), (83.061004638671875, 8336.052734375), (84.875411987304688, 5877.57080078125), (85.521095275878906, 73947.1953125), (86.506111145019531, 7650.732421875), (87.004692077636719, 601180.75), (87.506210327148438, 82253.53125), (88.004875183105469, 919651.0), (88.023765563964844, 447296.0625), (88.503463745117188, 177947.0625), (89.002471923828125, 102155.65625), (90.948226928710938, 40037.8515625), (94.526390075683594, 7913.39501953125), (96.0098876953125, 142094.671875), (96.511054992675781, 9461.7119140625), (97.010086059570312, 852679.375), (97.028984069824219, 40411.94140625), (97.508827209472656, 30483.185546875), (98.007774353027344, 116813.2578125), (98.512794494628906, 11607.095703125), (99.512977600097656, 16143.7275390625), (106.01512145996094, 76543.03125), (108.95893096923828, 7541.16064453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MBABOKRGFJTBAE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000453551,"MBABOKRGFJTBAE-UHFFFAOYSA-N",72536,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",110.0037651,"METHYL METHANESULFONATE","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",0,1,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,72536,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",110.0037651,"METHYL METHANESULFONATE","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",0,1,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,2.5045555,5863024.5,43.33,"('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')","[(55.042671203613281, 5598.34375), (55.935188293457031, 9630.3388671875), (56.965747833251953, 597477.5625), (57.935638427734375, 30899.349609375), (58.505397796630859, 30427.728515625), (59.475170135498047, 5554.80615234375), (60.045127868652344, 40056.10546875), (67.491752624511719, 7921.390625), (67.510650634765625, 132382.203125), (70.013351440429688, 42892.22265625), (70.965972900390625, 5881.21484375), (72.937980651855469, 61412.296875), (74.938117980957031, 9172.1298828125), (75.459999084472656, 5941.3544921875), (76.51593017578125, 198442.453125), (77.999290466308594, 10940.46875), (78.999679565429688, 14189.560546875), (79.018585205078125, 409448.9375), (80.043106079101562, 6189.21728515625), (82.430770874023438, 7726.6572265625), (83.061004638671875, 8336.052734375), (84.875411987304688, 5877.57080078125), (85.521095275878906, 73947.1953125), (86.506111145019531, 7650.732421875), (87.004692077636719, 601180.75), (87.506210327148438, 82253.53125), (88.004875183105469, 919651.0), (88.023765563964844, 447296.0625), (88.503463745117188, 177947.0625), (89.002471923828125, 102155.65625), (90.948226928710938, 40037.8515625), (94.526390075683594, 7913.39501953125), (96.0098876953125, 142094.671875), (96.511054992675781, 9461.7119140625), (97.010086059570312, 852679.375), (97.028984069824219, 40411.94140625), (97.508827209472656, 30483.185546875), (98.007774353027344, 116813.2578125), (98.512794494628906, 11607.095703125), (99.512977600097656, 16143.7275390625), (106.01512145996094, 76543.03125), (108.95893096923828, 7541.16064453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VUERQRKTYBIULR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.004807872,"VUERQRKTYBIULR-UHFFFAOYSA-N",130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
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A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
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3.","C3H7ClO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",110.0134571,"3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi///wikidata///metacyc///hmdb","3-Chloro-1,2-propanediol///3-Chloropropane-1,2-diol///alpha-Chlorohydrin///96-24-2///Chlorodeoxyglycerol///Glycerol alpha-monochlorohydrin///Epibloc///1,2-Propanediol, 3-chloro-///3-Chloropropylene glycol///3-Chloropropanediol///Glycerol chlorohydrin///a-chlorohydrin///Monochlorohydrin///1-Chloro-2,3-propanediol///1-Chloropropane-2,3-diol///Chloropropanediol///Glyceryl chloride///1-Chloro-2,3-dihydroxypropane///alpha-Chlorohydrine///2,3-Dihydroxypropyl 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3.","C3H7ClO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",110.0134571,"3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi///wikidata///metacyc///hmdb","3-Chloro-1,2-propanediol///3-Chloropropane-1,2-diol///alpha-Chlorohydrin///96-24-2///Chlorodeoxyglycerol///Glycerol alpha-monochlorohydrin///Epibloc///1,2-Propanediol, 3-chloro-///3-Chloropropylene glycol///3-Chloropropanediol///Glycerol chlorohydrin///a-chlorohydrin///Monochlorohydrin///1-Chloro-2,3-propanediol///1-Chloropropane-2,3-diol///Chloropropanediol///Glyceryl chloride///1-Chloro-2,3-dihydroxypropane///alpha-Chlorohydrine///2,3-Dihydroxypropyl 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142094.671875), (96.511054992675781, 9461.7119140625), (97.010086059570312, 852679.375), (97.028984069824219, 40411.94140625), (97.508827209472656, 30483.185546875), (98.007774353027344, 116813.2578125), (98.512794494628906, 11607.095703125), (99.512977600097656, 16143.7275390625), (106.01512145996094, 76543.03125), (108.95893096923828, 7541.16064453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SSZWWUDQMAHNAQ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.92e-05,"d":"7.92E-05"},"SSZWWUDQMAHNAQ-UHFFFAOYSA-N",116200,"CHEBI:18721","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18721","A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3.","C3H7ClO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",110.0134571,"3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi///wikidata///metacyc///hmdb","3-Chloro-1,2-propanediol///3-Chloropropane-1,2-diol///alpha-Chlorohydrin///96-24-2///Chlorodeoxyglycerol///Glycerol alpha-monochlorohydrin///Epibloc///1,2-Propanediol, 3-chloro-///3-Chloropropylene glycol///3-Chloropropanediol///Glycerol chlorohydrin///a-chlorohydrin///Monochlorohydrin///1-Chloro-2,3-propanediol///1-Chloropropane-2,3-diol///Chloropropanediol///Glyceryl chloride///1-Chloro-2,3-dihydroxypropane///alpha-Chlorohydrine///2,3-Dihydroxypropyl chloride///Chlorhydrin///Glycerin epichlorohydrin///Monochlorhydrin///Glycerol 3-chlorohydrin///3-CHLORO-1,2-DIHYDROXYPROPANE///1-Chloro-1-deoxyglycerol///3-MCPD///u 5897///.alpha.-Chlorohydrin///1,2-Dihydroxy-3-chloropropane///alpha-Monochlorohydrin///1,2-Propanediol, 3-dichloro-///3-Chloro-1,2-propylene glycol///Caswell No. 214A///(RS)-3-chloro-1,2-propanediol///U-5897///Glyceryl alpha-chlorohydrin///Glyceryl-alpha-chlorohydrin///3-Chloro-1,2-propandiol///3-chloro-propane-1,2-diol///Glycerin alpha-monochlorhydrin///3-Monochloro-1,2-propanediol///CCRIS 4607///CHEBI:18721///HSDB 2052///SSZWWUDQMAHNAQ-UHFFFAOYSA-N///(+-)-2,3-Dihydroxychloropropane///EINECS 202-492-4///UN2689///beta,beta'-Dihydroxyisopropyl chloride",null,116200,"CHEBI:18721","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18721","A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3.","C3H7ClO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",110.0134571,"3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi///wikidata///metacyc///hmdb","3-Chloro-1,2-propanediol///3-Chloropropane-1,2-diol///alpha-Chlorohydrin///96-24-2///Chlorodeoxyglycerol///Glycerol alpha-monochlorohydrin///Epibloc///1,2-Propanediol, 3-chloro-///3-Chloropropylene glycol///3-Chloropropanediol///Glycerol chlorohydrin///a-chlorohydrin///Monochlorohydrin///1-Chloro-2,3-propanediol///1-Chloropropane-2,3-diol///Chloropropanediol///Glyceryl chloride///1-Chloro-2,3-dihydroxypropane///alpha-Chlorohydrine///2,3-Dihydroxypropyl chloride///Chlorhydrin///Glycerin epichlorohydrin///Monochlorhydrin///Glycerol 3-chlorohydrin///3-CHLORO-1,2-DIHYDROXYPROPANE///1-Chloro-1-deoxyglycerol///3-MCPD///u 5897///.alpha.-Chlorohydrin///1,2-Dihydroxy-3-chloropropane///alpha-Monochlorohydrin///1,2-Propanediol, 3-dichloro-///3-Chloro-1,2-propylene glycol///Caswell No. 214A///(RS)-3-chloro-1,2-propanediol///U-5897///Glyceryl alpha-chlorohydrin///Glyceryl-alpha-chlorohydrin///3-Chloro-1,2-propandiol///3-chloro-propane-1,2-diol///Glycerin alpha-monochlorhydrin///3-Monochloro-1,2-propanediol///CCRIS 4607///CHEBI:18721///HSDB 2052///SSZWWUDQMAHNAQ-UHFFFAOYSA-N///(+-)-2,3-Dihydroxychloropropane///EINECS 202-492-4///UN2689///beta,beta'-Dihydroxyisopropyl chloride",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,2.5045555,5863024.5,43.33,"('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')","[(55.042671203613281, 5598.34375), (55.935188293457031, 9630.3388671875), (56.965747833251953, 597477.5625), (57.935638427734375, 30899.349609375), (58.505397796630859, 30427.728515625), (59.475170135498047, 5554.80615234375), (60.045127868652344, 40056.10546875), (67.491752624511719, 7921.390625), (67.510650634765625, 132382.203125), (70.013351440429688, 42892.22265625), (70.965972900390625, 5881.21484375), (72.937980651855469, 61412.296875), (74.938117980957031, 9172.1298828125), (75.459999084472656, 5941.3544921875), (76.51593017578125, 198442.453125), (77.999290466308594, 10940.46875), (78.999679565429688, 14189.560546875), (79.018585205078125, 409448.9375), (80.043106079101562, 6189.21728515625), (82.430770874023438, 7726.6572265625), (83.061004638671875, 8336.052734375), (84.875411987304688, 5877.57080078125), (85.521095275878906, 73947.1953125), (86.506111145019531, 7650.732421875), (87.004692077636719, 601180.75), (87.506210327148438, 82253.53125), (88.004875183105469, 919651.0), (88.023765563964844, 447296.0625), (88.503463745117188, 177947.0625), (89.002471923828125, 102155.65625), (90.948226928710938, 40037.8515625), (94.526390075683594, 7913.39501953125), (96.0098876953125, 142094.671875), (96.511054992675781, 9461.7119140625), (97.010086059570312, 852679.375), (97.028984069824219, 40411.94140625), (97.508827209472656, 30483.185546875), (98.007774353027344, 116813.2578125), (98.512794494628906, 11607.095703125), (99.512977600097656, 16143.7275390625), (106.01512145996094, 76543.03125), (108.95893096923828, 7541.16064453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SSZWWUDQMAHNAQ-VKHMYHEASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.92e-05,"d":"7.92E-05"},"SSZWWUDQMAHNAQ-VKHMYHEASA-N",116128,"CHEBI:18663","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18663","The (R)-stereoisomer of 3-chloro-1,2-propanediol.","C3H7ClO2",{"$nulls":3},"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",{"$nulls":6},110.0134571,"(R)-(-)-3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",0,1,0,148793,"http://pubchem.ncbi.nlm.nih.gov/compound/148793","chebi","(R)-(-)-3-Chloro-1,2-propanediol///57090-45-6///(R)-3-Chloro-1,2-propanediol///(R)-3-Chloropropane-1,2-diol///(2R)-3-chloropropane-1,2-diol///CCRIS 7387///CHEBI:18663///1,2-Propanediol, 3-chloro-, (R)-///(R)-alpha-Glycerol chlorohydrin///312745-09-8///C3H7ClO2///PubChem5741///(-)-alpha-chlorohydrin///AC1L3XTB///UNII-64YMO02KAE///AC1Q77QD///64YMO02KAE///SCHEMBL58389///KSC496E3R///MLS001074871///(R)-(-)-alpha-Chlorohydrin///540056_ALDRICH///CHEMBL1794186///26075_FLUKA///CTK3J6238///(R)-(-)-alpha-Monochlorohydrin///SSZWWUDQMAHNAQ-VKHMYHEASA-N///(R)-3-chloro-propane-1,2-diol///HMS2232L24///ACT05632///ZINC2041175///(2R)-3-chloranylpropane-1,2-diol///ANW-32636///CC0031///FC1284///MFCD00135169///ZINC02041175///(R)-()-3-Chloro-1,2-propanediol///(R)-(-)-3Chloro-1,2-propanediol///AKOS015848751///AC-7038///AM81449///AN-9436///CC-1254///CS15061///LS30055///AJ-33287///AK-50745///BR-50745///CJ-07673",null,116128,"CHEBI:18663","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18663","The (R)-stereoisomer of 3-chloro-1,2-propanediol.","C3H7ClO2",{"$nulls":3},"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",{"$nulls":6},110.0134571,"(R)-(-)-3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",0,1,0,148793,"http://pubchem.ncbi.nlm.nih.gov/compound/148793","chebi","(R)-(-)-3-Chloro-1,2-propanediol///57090-45-6///(R)-3-Chloro-1,2-propanediol///(R)-3-Chloropropane-1,2-diol///(2R)-3-chloropropane-1,2-diol///CCRIS 7387///CHEBI:18663///1,2-Propanediol, 3-chloro-, (R)-///(R)-alpha-Glycerol chlorohydrin///312745-09-8///C3H7ClO2///PubChem5741///(-)-alpha-chlorohydrin///AC1L3XTB///UNII-64YMO02KAE///AC1Q77QD///64YMO02KAE///SCHEMBL58389///KSC496E3R///MLS001074871///(R)-(-)-alpha-Chlorohydrin///540056_ALDRICH///CHEMBL1794186///26075_FLUKA///CTK3J6238///(R)-(-)-alpha-Monochlorohydrin///SSZWWUDQMAHNAQ-VKHMYHEASA-N///(R)-3-chloro-propane-1,2-diol///HMS2232L24///ACT05632///ZINC2041175///(2R)-3-chloranylpropane-1,2-diol///ANW-32636///CC0031///FC1284///MFCD00135169///ZINC02041175///(R)-()-3-Chloro-1,2-propanediol///(R)-(-)-3Chloro-1,2-propanediol///AKOS015848751///AC-7038///AM81449///AN-9436///CC-1254///CS15061///LS30055///AJ-33287///AK-50745///BR-50745///CJ-07673",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
[111,2.5045555,5863024.5,43.33,"('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')","[(55.042671203613281, 5598.34375), (55.935188293457031, 9630.3388671875), (56.965747833251953, 597477.5625), (57.935638427734375, 30899.349609375), (58.505397796630859, 30427.728515625), (59.475170135498047, 5554.80615234375), (60.045127868652344, 40056.10546875), (67.491752624511719, 7921.390625), (67.510650634765625, 132382.203125), (70.013351440429688, 42892.22265625), (70.965972900390625, 5881.21484375), (72.937980651855469, 61412.296875), (74.938117980957031, 9172.1298828125), (75.459999084472656, 5941.3544921875), (76.51593017578125, 198442.453125), (77.999290466308594, 10940.46875), (78.999679565429688, 14189.560546875), (79.018585205078125, 409448.9375), (80.043106079101562, 6189.21728515625), (82.430770874023438, 7726.6572265625), (83.061004638671875, 8336.052734375), (84.875411987304688, 5877.57080078125), (85.521095275878906, 73947.1953125), (86.506111145019531, 7650.732421875), (87.004692077636719, 601180.75), (87.506210327148438, 82253.53125), (88.004875183105469, 919651.0), (88.023765563964844, 447296.0625), (88.503463745117188, 177947.0625), (89.002471923828125, 102155.65625), (90.948226928710938, 40037.8515625), (94.526390075683594, 7913.39501953125), (96.0098876953125, 142094.671875), (96.511054992675781, 9461.7119140625), (97.010086059570312, 852679.375), (97.028984069824219, 40411.94140625), (97.508827209472656, 30483.185546875), (98.007774353027344, 116813.2578125), (98.512794494628906, 11607.095703125), (99.512977600097656, 16143.7275390625), (106.01512145996094, 76543.03125), (108.95893096923828, 7541.16064453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SSZWWUDQMAHNAQ-VKHMYHEASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.92e-05,"d":"7.92E-05"},"SSZWWUDQMAHNAQ-VKHMYHEASA-N",116128,"CHEBI:18663","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18663","The (R)-stereoisomer of 3-chloro-1,2-propanediol.","C3H7ClO2",{"$nulls":3},"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",{"$nulls":6},110.0134571,"(R)-(-)-3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",0,1,0,148793,"http://pubchem.ncbi.nlm.nih.gov/compound/148793","chebi","(R)-(-)-3-Chloro-1,2-propanediol///57090-45-6///(R)-3-Chloro-1,2-propanediol///(R)-3-Chloropropane-1,2-diol///(2R)-3-chloropropane-1,2-diol///CCRIS 7387///CHEBI:18663///1,2-Propanediol, 3-chloro-, (R)-///(R)-alpha-Glycerol chlorohydrin///312745-09-8///C3H7ClO2///PubChem5741///(-)-alpha-chlorohydrin///AC1L3XTB///UNII-64YMO02KAE///AC1Q77QD///64YMO02KAE///SCHEMBL58389///KSC496E3R///MLS001074871///(R)-(-)-alpha-Chlorohydrin///540056_ALDRICH///CHEMBL1794186///26075_FLUKA///CTK3J6238///(R)-(-)-alpha-Monochlorohydrin///SSZWWUDQMAHNAQ-VKHMYHEASA-N///(R)-3-chloro-propane-1,2-diol///HMS2232L24///ACT05632///ZINC2041175///(2R)-3-chloranylpropane-1,2-diol///ANW-32636///CC0031///FC1284///MFCD00135169///ZINC02041175///(R)-()-3-Chloro-1,2-propanediol///(R)-(-)-3Chloro-1,2-propanediol///AKOS015848751///AC-7038///AM81449///AN-9436///CC-1254///CS15061///LS30055///AJ-33287///AK-50745///BR-50745///CJ-07673",null,116128,"CHEBI:18663","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18663","The (R)-stereoisomer of 3-chloro-1,2-propanediol.","C3H7ClO2",{"$nulls":3},"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",{"$nulls":6},110.0134571,"(R)-(-)-3-Chloro-1,2-propanediol","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2","SSZWWUDQMAHNAQ-UHFFFAOYSA-N","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1","SSZWWUDQMAHNAQ-VKHMYHEASA-N",0,1,0,148793,"http://pubchem.ncbi.nlm.nih.gov/compound/148793","chebi","(R)-(-)-3-Chloro-1,2-propanediol///57090-45-6///(R)-3-Chloro-1,2-propanediol///(R)-3-Chloropropane-1,2-diol///(2R)-3-chloropropane-1,2-diol///CCRIS 7387///CHEBI:18663///1,2-Propanediol, 3-chloro-, (R)-///(R)-alpha-Glycerol chlorohydrin///312745-09-8///C3H7ClO2///PubChem5741///(-)-alpha-chlorohydrin///AC1L3XTB///UNII-64YMO02KAE///AC1Q77QD///64YMO02KAE///SCHEMBL58389///KSC496E3R///MLS001074871///(R)-(-)-alpha-Chlorohydrin///540056_ALDRICH///CHEMBL1794186///26075_FLUKA///CTK3J6238///(R)-(-)-alpha-Monochlorohydrin///SSZWWUDQMAHNAQ-VKHMYHEASA-N///(R)-3-chloro-propane-1,2-diol///HMS2232L24///ACT05632///ZINC2041175///(2R)-3-chloranylpropane-1,2-diol///ANW-32636///CC0031///FC1284///MFCD00135169///ZINC02041175///(R)-()-3-Chloro-1,2-propanediol///(R)-(-)-3Chloro-1,2-propanediol///AKOS015848751///AC-7038///AM81449///AN-9436///CC-1254///CS15061///LS30055///AJ-33287///AK-50745///BR-50745///CJ-07673",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
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P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,107978,"CHEBI:48498","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48498","A thiol in which the sulfanyl group is attached to a phenyl group.","C6H6S","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",{"$nulls":5},"CPD-8132",110.0190212,"Benzenethiol","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",0,1,0,7969,"http://pubchem.ncbi.nlm.nih.gov/compound/7969","chebi///wikidata///metacyc///hmdb","Benzenethiol///THIOPHENOL///Phenyl mercaptan///Mercaptobenzene///108-98-5///Phenylmercaptan///Phenylthiol///Phenol, thio-///Thiofenol///RCRA waste number P014///USAF XR-19///Thiofenol [Czech]///Benzene, mercapto-///NSC 6953///RCRA waste no. P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
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P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,107978,"CHEBI:48498","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48498","A thiol in which the sulfanyl group is attached to a phenyl group.","C6H6S","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",{"$nulls":5},"CPD-8132",110.0190212,"Benzenethiol","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",0,1,0,7969,"http://pubchem.ncbi.nlm.nih.gov/compound/7969","chebi///wikidata///metacyc///hmdb","Benzenethiol///THIOPHENOL///Phenyl mercaptan///Mercaptobenzene///108-98-5///Phenylmercaptan///Phenylthiol///Phenol, thio-///Thiofenol///RCRA waste number P014///USAF XR-19///Thiofenol [Czech]///Benzene, mercapto-///NSC 6953///RCRA waste no. P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
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[111,4.7874002,10136915,43.33,"('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')","[(56.965660095214844, 83487.4921875), (57.935855865478516, 14501.1611328125), (59.926055908203125, 15838.802734375), (60.045341491699219, 20159.328125), (72.937850952148438, 59201.00390625), (76.515998840332031, 134691.859375), (77.610359191894531, 12028.9306640625), (79.018806457519531, 21515.005859375), (85.217620849609375, 12273.037109375), (85.521186828613281, 82899.84375), (85.905555725097656, 14325.998046875), (86.883682250976562, 14763.5673828125), (87.004791259765625, 476487.875), (87.506324768066406, 32272.578125), (88.004966735839844, 482376.71875), (88.023719787597656, 34999.81640625), (88.503753662109375, 284813.53125), (89.002700805664062, 67716.609375), (90.948257446289062, 21926.02734375), (96.010078430175781, 104907.625), (97.010208129882812, 508005.5), (98.007667541503906, 63183.0), (98.512298583984375, 31330.73046875), (99.512954711914062, 22925.6171875), (106.01537322998047, 36287.13671875), (108.51786041259766, 14502.0625), (108.95915222167969, 15630.6318359375), (109.74727630615234, 15112.9208984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CCIVGXIOQKPBKL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.50803E-4,"CCIVGXIOQKPBKL-UHFFFAOYSA-N",14298,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",110.0037651,"Ethanesulfonic acid","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",0,1,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,14298,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",110.0037651,"Ethanesulfonic acid","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",0,1,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
[111,4.7874002,10136915,43.33,"('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')","[(56.965660095214844, 83487.4921875), (57.935855865478516, 14501.1611328125), (59.926055908203125, 15838.802734375), (60.045341491699219, 20159.328125), (72.937850952148438, 59201.00390625), (76.515998840332031, 134691.859375), (77.610359191894531, 12028.9306640625), (79.018806457519531, 21515.005859375), (85.217620849609375, 12273.037109375), (85.521186828613281, 82899.84375), (85.905555725097656, 14325.998046875), (86.883682250976562, 14763.5673828125), (87.004791259765625, 476487.875), (87.506324768066406, 32272.578125), (88.004966735839844, 482376.71875), (88.023719787597656, 34999.81640625), (88.503753662109375, 284813.53125), (89.002700805664062, 67716.609375), (90.948257446289062, 21926.02734375), (96.010078430175781, 104907.625), (97.010208129882812, 508005.5), (98.007667541503906, 63183.0), (98.512298583984375, 31330.73046875), (99.512954711914062, 22925.6171875), (106.01537322998047, 36287.13671875), (108.51786041259766, 14502.0625), (108.95915222167969, 15630.6318359375), (109.74727630615234, 15112.9208984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CCIVGXIOQKPBKL-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.50803E-4,"CCIVGXIOQKPBKL-UHFFFAOYSA-N",14298,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",110.0037651,"Ethanesulfonic acid","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",0,1,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,14298,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",110.0037651,"Ethanesulfonic acid","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)","CCIVGXIOQKPBKL-UHFFFAOYSA-N",0,1,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,4.7874002,10136915,43.33,"('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')","[(56.965660095214844, 83487.4921875), (57.935855865478516, 14501.1611328125), (59.926055908203125, 15838.802734375), (60.045341491699219, 20159.328125), (72.937850952148438, 59201.00390625), (76.515998840332031, 134691.859375), (77.610359191894531, 12028.9306640625), (79.018806457519531, 21515.005859375), (85.217620849609375, 12273.037109375), (85.521186828613281, 82899.84375), (85.905555725097656, 14325.998046875), (86.883682250976562, 14763.5673828125), (87.004791259765625, 476487.875), (87.506324768066406, 32272.578125), (88.004966735839844, 482376.71875), (88.023719787597656, 34999.81640625), (88.503753662109375, 284813.53125), (89.002700805664062, 67716.609375), (90.948257446289062, 21926.02734375), (96.010078430175781, 104907.625), (97.010208129882812, 508005.5), (98.007667541503906, 63183.0), (98.512298583984375, 31330.73046875), (99.512954711914062, 22925.6171875), (106.01537322998047, 36287.13671875), (108.51786041259766, 14502.0625), (108.95915222167969, 15630.6318359375), (109.74727630615234, 15112.9208984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MBABOKRGFJTBAE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.03e-05,"d":"5.03E-05"},"MBABOKRGFJTBAE-UHFFFAOYSA-N",72536,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",110.0037651,"METHYL METHANESULFONATE","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",0,1,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,72536,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",110.0037651,"METHYL METHANESULFONATE","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",0,1,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
[111,4.7874002,10136915,43.33,"('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')","[(56.965660095214844, 83487.4921875), (57.935855865478516, 14501.1611328125), (59.926055908203125, 15838.802734375), (60.045341491699219, 20159.328125), (72.937850952148438, 59201.00390625), (76.515998840332031, 134691.859375), (77.610359191894531, 12028.9306640625), (79.018806457519531, 21515.005859375), (85.217620849609375, 12273.037109375), (85.521186828613281, 82899.84375), (85.905555725097656, 14325.998046875), (86.883682250976562, 14763.5673828125), (87.004791259765625, 476487.875), (87.506324768066406, 32272.578125), (88.004966735839844, 482376.71875), (88.023719787597656, 34999.81640625), (88.503753662109375, 284813.53125), (89.002700805664062, 67716.609375), (90.948257446289062, 21926.02734375), (96.010078430175781, 104907.625), (97.010208129882812, 508005.5), (98.007667541503906, 63183.0), (98.512298583984375, 31330.73046875), (99.512954711914062, 22925.6171875), (106.01537322998047, 36287.13671875), (108.51786041259766, 14502.0625), (108.95915222167969, 15630.6318359375), (109.74727630615234, 15112.9208984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MBABOKRGFJTBAE-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.03e-05,"d":"5.03E-05"},"MBABOKRGFJTBAE-UHFFFAOYSA-N",72536,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",110.0037651,"METHYL METHANESULFONATE","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",0,1,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,72536,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C2H6O3S",{"$nulls":3},"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",110.0037651,"METHYL METHANESULFONATE","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3","MBABOKRGFJTBAE-UHFFFAOYSA-N",0,1,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,4.7874002,10136915,43.33,"('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')","[(56.965660095214844, 83487.4921875), (57.935855865478516, 14501.1611328125), (59.926055908203125, 15838.802734375), (60.045341491699219, 20159.328125), (72.937850952148438, 59201.00390625), (76.515998840332031, 134691.859375), (77.610359191894531, 12028.9306640625), (79.018806457519531, 21515.005859375), (85.217620849609375, 12273.037109375), (85.521186828613281, 82899.84375), (85.905555725097656, 14325.998046875), (86.883682250976562, 14763.5673828125), (87.004791259765625, 476487.875), (87.506324768066406, 32272.578125), (88.004966735839844, 482376.71875), (88.023719787597656, 34999.81640625), (88.503753662109375, 284813.53125), (89.002700805664062, 67716.609375), (90.948257446289062, 21926.02734375), (96.010078430175781, 104907.625), (97.010208129882812, 508005.5), (98.007667541503906, 63183.0), (98.512298583984375, 31330.73046875), (99.512954711914062, 22925.6171875), (106.01537322998047, 36287.13671875), (108.51786041259766, 14502.0625), (108.95915222167969, 15630.6318359375), (109.74727630615234, 15112.9208984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VUERQRKTYBIULR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00544224,"VUERQRKTYBIULR-UHFFFAOYSA-N",130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
[111,4.7874002,10136915,43.33,"('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')","[(56.965660095214844, 83487.4921875), (57.935855865478516, 14501.1611328125), (59.926055908203125, 15838.802734375), (60.045341491699219, 20159.328125), (72.937850952148438, 59201.00390625), (76.515998840332031, 134691.859375), (77.610359191894531, 12028.9306640625), (79.018806457519531, 21515.005859375), (85.217620849609375, 12273.037109375), (85.521186828613281, 82899.84375), (85.905555725097656, 14325.998046875), (86.883682250976562, 14763.5673828125), (87.004791259765625, 476487.875), (87.506324768066406, 32272.578125), (88.004966735839844, 482376.71875), (88.023719787597656, 34999.81640625), (88.503753662109375, 284813.53125), (89.002700805664062, 67716.609375), (90.948257446289062, 21926.02734375), (96.010078430175781, 104907.625), (97.010208129882812, 508005.5), (98.007667541503906, 63183.0), (98.512298583984375, 31330.73046875), (99.512954711914062, 22925.6171875), (106.01537322998047, 36287.13671875), (108.51786041259766, 14502.0625), (108.95915222167969, 15630.6318359375), (109.74727630615234, 15112.9208984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VUERQRKTYBIULR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00544224,"VUERQRKTYBIULR-UHFFFAOYSA-N",130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
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[111,4.7874002,10136915,43.33,"('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')","[(56.965660095214844, 83487.4921875), (57.935855865478516, 14501.1611328125), (59.926055908203125, 15838.802734375), (60.045341491699219, 20159.328125), (72.937850952148438, 59201.00390625), (76.515998840332031, 134691.859375), (77.610359191894531, 12028.9306640625), (79.018806457519531, 21515.005859375), (85.217620849609375, 12273.037109375), (85.521186828613281, 82899.84375), (85.905555725097656, 14325.998046875), (86.883682250976562, 14763.5673828125), (87.004791259765625, 476487.875), (87.506324768066406, 32272.578125), (88.004966735839844, 482376.71875), (88.023719787597656, 34999.81640625), (88.503753662109375, 284813.53125), (89.002700805664062, 67716.609375), (90.948257446289062, 21926.02734375), (96.010078430175781, 104907.625), (97.010208129882812, 508005.5), (98.007667541503906, 63183.0), (98.512298583984375, 31330.73046875), (99.512954711914062, 22925.6171875), (106.01537322998047, 36287.13671875), (108.51786041259766, 14502.0625), (108.95915222167969, 15630.6318359375), (109.74727630615234, 15112.9208984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RMVRSNDYEFQCLF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.008754597,"RMVRSNDYEFQCLF-UHFFFAOYSA-N",107978,"CHEBI:48498","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48498","A thiol in which the sulfanyl group is attached to a phenyl group.","C6H6S","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",{"$nulls":5},"CPD-8132",110.0190212,"Benzenethiol","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",0,1,0,7969,"http://pubchem.ncbi.nlm.nih.gov/compound/7969","chebi///wikidata///metacyc///hmdb","Benzenethiol///THIOPHENOL///Phenyl mercaptan///Mercaptobenzene///108-98-5///Phenylmercaptan///Phenylthiol///Phenol, thio-///Thiofenol///RCRA waste number P014///USAF XR-19///Thiofenol [Czech]///Benzene, mercapto-///NSC 6953///RCRA waste no. P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,107978,"CHEBI:48498","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48498","A thiol in which the sulfanyl group is attached to a phenyl group.","C6H6S","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",{"$nulls":5},"CPD-8132",110.0190212,"Benzenethiol","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N","InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H","RMVRSNDYEFQCLF-UHFFFAOYSA-N",0,1,0,7969,"http://pubchem.ncbi.nlm.nih.gov/compound/7969","chebi///wikidata///metacyc///hmdb","Benzenethiol///THIOPHENOL///Phenyl mercaptan///Mercaptobenzene///108-98-5///Phenylmercaptan///Phenylthiol///Phenol, thio-///Thiofenol///RCRA waste number P014///USAF XR-19///Thiofenol [Czech]///Benzene, mercapto-///NSC 6953///RCRA waste no. P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
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[111,8.4775187,8722946,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.450439453125, 5767.5283203125), (56.364070892333984, 4640.69580078125), (57.193820953369141, 6113.1650390625), (57.935520172119141, 4799.6484375), (69.142524719238281, 5260.82666015625), (72.598838806152344, 5801.21826171875), (79.895271301269531, 5597.5478515625), (83.06109619140625, 7219.93505859375), (87.004638671875, 13504.5166015625), (88.004997253417969, 74062.2109375), (88.503753662109375, 7338.97216796875), (97.010116577148438, 98358.8671875), (98.513046264648438, 7980.134765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VUERQRKTYBIULR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.011872036,"VUERQRKTYBIULR-UHFFFAOYSA-N",130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
[111,8.4775187,8722946,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.450439453125, 5767.5283203125), (56.364070892333984, 4640.69580078125), (57.193820953369141, 6113.1650390625), (57.935520172119141, 4799.6484375), (69.142524719238281, 5260.82666015625), (72.598838806152344, 5801.21826171875), (79.895271301269531, 5597.5478515625), (83.06109619140625, 7219.93505859375), (87.004638671875, 13504.5166015625), (88.004997253417969, 74062.2109375), (88.503753662109375, 7338.97216796875), (97.010116577148438, 98358.8671875), (98.513046264648438, 7980.134765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VUERQRKTYBIULR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.011872036,"VUERQRKTYBIULR-UHFFFAOYSA-N",130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,130800,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},110.0132807,"fosetyl-Al///fosetyl","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)","VUERQRKTYBIULR-UHFFFAOYSA-N",0,1,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,2446,"AN2","WaterND",-472700.1485,166853.7158,-2.833021405,0.029839105,"111.0090@2.43",0.117441499,2.43]
[111,8.4775187,8722946,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.450439453125, 5767.5283203125), (56.364070892333984, 4640.69580078125), (57.193820953369141, 6113.1650390625), (57.935520172119141, 4799.6484375), (69.142524719238281, 5260.82666015625), (72.598838806152344, 5801.21826171875), (79.895271301269531, 5597.5478515625), (83.06109619140625, 7219.93505859375), (87.004638671875, 13504.5166015625), (88.004997253417969, 74062.2109375), (88.503753662109375, 7338.97216796875), (97.010116577148438, 98358.8671875), (98.513046264648438, 7980.134765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GATNOFPXSDHULC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.011872036,"GATNOFPXSDHULC-UHFFFAOYSA-N",33337,{"$nulls":3},"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",110.0132807,"Ethylphosphonic acid","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",0,1,0,204482,"http://pubchem.ncbi.nlm.nih.gov/compound/204482","metacyc","Ethylphosphonic acid///6779-09-5///Phosphonic acid, ethyl-///GATNOFPXSDHULC-UHFFFAOYSA-N///ETHYLPHOSPHONATE///Ethanephosphonic acid///Phosphate analogue, 6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,33337,{"$nulls":3},"C2H7O3P",{"$nulls":3},"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",110.0132807,"Ethylphosphonic acid","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N","InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)","GATNOFPXSDHULC-UHFFFAOYSA-N",0,1,0,204482,"http://pubchem.ncbi.nlm.nih.gov/compound/204482","metacyc","Ethylphosphonic acid///6779-09-5///Phosphonic acid, ethyl-///GATNOFPXSDHULC-UHFFFAOYSA-N///ETHYLPHOSPHONATE///Ethanephosphonic acid///Phosphate analogue, 6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,826,"AN2","WaterND",-3517183.067,916973.8878,-3.835641466,0.008602451,"111.0091@1.98",0.055363459,1.98]
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43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCGCETFHYOEVAI-WDSKDSINSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, 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group.","C10H19N5O5","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","QCGCETFHYOEVAI-WDSKDSINSA-N",null,"C19843","http://www.genome.jp/dbget-bin/www_bget?C19843",null,null,"CPD-14415",289.1386187,"L-Asp(4-L-Arg)","InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)","QCGCETFHYOEVAI-UHFFFAOYSA-N","InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","QCGCETFHYOEVAI-WDSKDSINSA-N",0,1,0,44602459,"http://pubchem.ncbi.nlm.nih.gov/compound/44602459","chebi///metacyc","L-Asp(4-L-Arg)///CHEBI:55435///C19843",null,98811,"CHEBI:55435","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55435","A dipeptide consisting of an L-aspartyl residue attached to L-arginine via the beta-carboxy group.","C10H19N5O5","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","QCGCETFHYOEVAI-WDSKDSINSA-N",null,"C19843","http://www.genome.jp/dbget-bin/www_bget?C19843",null,null,"CPD-14415",289.1386187,"L-Asp(4-L-Arg)","InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)","QCGCETFHYOEVAI-UHFFFAOYSA-N","InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","QCGCETFHYOEVAI-WDSKDSINSA-N",0,1,0,44602459,"http://pubchem.ncbi.nlm.nih.gov/compound/44602459","chebi///metacyc","L-Asp(4-L-Arg)///CHEBI:55435///C19843",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
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43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCGCETFHYOEVAI-WDSKDSINSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, 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group.","C10H19N5O5","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","QCGCETFHYOEVAI-WDSKDSINSA-N",null,"C19843","http://www.genome.jp/dbget-bin/www_bget?C19843",null,null,"CPD-14415",289.1386187,"L-Asp(4-L-Arg)","InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)","QCGCETFHYOEVAI-UHFFFAOYSA-N","InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","QCGCETFHYOEVAI-WDSKDSINSA-N",0,1,0,44602459,"http://pubchem.ncbi.nlm.nih.gov/compound/44602459","chebi///metacyc","L-Asp(4-L-Arg)///CHEBI:55435///C19843",null,98811,"CHEBI:55435","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55435","A dipeptide consisting of an L-aspartyl residue attached to L-arginine via the beta-carboxy group.","C10H19N5O5","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","QCGCETFHYOEVAI-WDSKDSINSA-N",null,"C19843","http://www.genome.jp/dbget-bin/www_bget?C19843",null,null,"CPD-14415",289.1386187,"L-Asp(4-L-Arg)","InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)","QCGCETFHYOEVAI-UHFFFAOYSA-N","InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","QCGCETFHYOEVAI-WDSKDSINSA-N",0,1,0,44602459,"http://pubchem.ncbi.nlm.nih.gov/compound/44602459","chebi///metacyc","L-Asp(4-L-Arg)///CHEBI:55435///C19843",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
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43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCGCETFHYOEVAI-WDSKDSINSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000887,"d":"8.87E-04"},"QCGCETFHYOEVAI-WDSKDSINSA-N",98811,"CHEBI:55435","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55435","A dipeptide consisting of an L-aspartyl residue attached to L-arginine via the beta-carboxy group.","C10H19N5O5",{"$nulls":3},"InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","QCGCETFHYOEVAI-WDSKDSINSA-N",null,"C19843","http://www.genome.jp/dbget-bin/www_bget?C19843",null,null,"CPD-14415",289.1386187,"L-Asp(4-L-Arg)","InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)","QCGCETFHYOEVAI-UHFFFAOYSA-N","InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","QCGCETFHYOEVAI-WDSKDSINSA-N",0,1,0,44602459,"http://pubchem.ncbi.nlm.nih.gov/compound/44602459","chebi///metacyc","L-Asp(4-L-Arg)///CHEBI:55435///C19843",null,98811,"CHEBI:55435","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55435","A dipeptide consisting of an L-aspartyl residue attached to L-arginine via the beta-carboxy group.","C10H19N5O5",{"$nulls":3},"InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","QCGCETFHYOEVAI-WDSKDSINSA-N",null,"C19843","http://www.genome.jp/dbget-bin/www_bget?C19843",null,null,"CPD-14415",289.1386187,"L-Asp(4-L-Arg)","InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)","QCGCETFHYOEVAI-UHFFFAOYSA-N","InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","QCGCETFHYOEVAI-WDSKDSINSA-N",0,1,0,44602459,"http://pubchem.ncbi.nlm.nih.gov/compound/44602459","chebi///metacyc","L-Asp(4-L-Arg)///CHEBI:55435///C19843",null,5179,"AN2","WaterND",-15343.56592,3683.818132,-4.165125794,0.005910538,"312.1726@7.89",0.044143916,7.89]
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residues.","C10H19N5O5",{"$nulls":3},"InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","SIFXMYAHXJGAFC-WDSKDSINSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},289.1386187,"L-Arg-L-Asp","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","SIFXMYAHXJGAFC-WDSKDSINSA-N",0,1,0,7009612,"http://pubchem.ncbi.nlm.nih.gov/compound/7009612","chebi","L-Arg-L-Asp///H-ARG-ASP-OH///15706-88-4///RD///SCHEMBL1736042///CHEBI:73812///CTK4C9264///C10H19N5O5///ZINC2384836///7066AH///K-4936",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
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residues.","C10H19N5O5",{"$nulls":3},"InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","SIFXMYAHXJGAFC-WDSKDSINSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMFA01050378","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050378",null,289.1386187,"L-Arg-L-Asp","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","SIFXMYAHXJGAFC-WDSKDSINSA-N",0,1,0,7009612,"http://pubchem.ncbi.nlm.nih.gov/compound/7009612","chebi","L-Arg-L-Asp///H-ARG-ASP-OH///15706-88-4///RD///SCHEMBL1736042///CHEBI:73812///CTK4C9264///C10H19N5O5///ZINC2384836///7066AH///K-4936",null,113485,"CHEBI:73812","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73812","A dipeptide formed from L-arginyl and L-aspartic acid residues.","C10H19N5O5",{"$nulls":3},"InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","SIFXMYAHXJGAFC-WDSKDSINSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMFA01050378","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050378",null,289.1386187,"L-Arg-L-Asp","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","SIFXMYAHXJGAFC-WDSKDSINSA-N",0,1,0,7009612,"http://pubchem.ncbi.nlm.nih.gov/compound/7009612","chebi","L-Arg-L-Asp///H-ARG-ASP-OH///15706-88-4///RD///SCHEMBL1736042///CHEBI:73812///CTK4C9264///C10H19N5O5///ZINC2384836///7066AH///K-4936",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
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residues.","C10H19N5O5",{"$nulls":3},"InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","SIFXMYAHXJGAFC-WDSKDSINSA-N",{"$nulls":3},"LMFA01050378","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050378","CPD0-1075",289.1386187,"L-Arg-L-Asp","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","SIFXMYAHXJGAFC-WDSKDSINSA-N",0,1,0,7009612,"http://pubchem.ncbi.nlm.nih.gov/compound/7009612","chebi","L-Arg-L-Asp///H-ARG-ASP-OH///15706-88-4///RD///SCHEMBL1736042///CHEBI:73812///CTK4C9264///C10H19N5O5///ZINC2384836///7066AH///K-4936",null,113485,"CHEBI:73812","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73812","A dipeptide formed from L-arginyl and L-aspartic acid residues.","C10H19N5O5",{"$nulls":3},"InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","SIFXMYAHXJGAFC-WDSKDSINSA-N",{"$nulls":3},"LMFA01050378","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050378","CPD0-1075",289.1386187,"L-Arg-L-Asp","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1","SIFXMYAHXJGAFC-WDSKDSINSA-N",0,1,0,7009612,"http://pubchem.ncbi.nlm.nih.gov/compound/7009612","chebi","L-Arg-L-Asp///H-ARG-ASP-OH///15706-88-4///RD///SCHEMBL1736042///CHEBI:73812///CTK4C9264///C10H19N5O5///ZINC2384836///7066AH///K-4936",null,5179,"AN2","WaterND",-15343.56592,3683.818132,-4.165125794,0.005910538,"312.1726@7.89",0.044143916,7.89]
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43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SIFXMYAHXJGAFC-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000856102,"SIFXMYAHXJGAFC-UHFFFAOYSA-N",113471,"CHEBI:36532///CHEBI:19315","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19315",null,"C10H19N5O5","HMDB28705","http://www.hmdb.ca/metabolites/HMDB28705",null,"InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050400","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050400","CPD0-1075",289.1386187,"Arg-Asp","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N",0,1,0,9817433,"http://pubchem.ncbi.nlm.nih.gov/compound/9817433","hmdb","Arg-Asp///SCHEMBL15995487///SIFXMYAHXJGAFC-UHFFFAOYSA-N///RD///AM002261///2-(2-amino-5-carbamimidamidopentanamido)butanedioic acid///2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}butanedioic acid",null,113471,"CHEBI:36532///CHEBI:19315","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19315",null,"C10H19N5O5","HMDB28705","http://www.hmdb.ca/metabolites/HMDB28705",null,"InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050400","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050400","CPD0-1075",289.1386187,"Arg-Asp","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N",0,1,0,9817433,"http://pubchem.ncbi.nlm.nih.gov/compound/9817433","hmdb","Arg-Asp///SCHEMBL15995487///SIFXMYAHXJGAFC-UHFFFAOYSA-N///RD///AM002261///2-(2-amino-5-carbamimidamidopentanamido)butanedioic acid///2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}butanedioic acid",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
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-2.01510150677, 0.00054857990946]",0.000856102,"SIFXMYAHXJGAFC-UHFFFAOYSA-N",113471,"CHEBI:36532///CHEBI:19315","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19315",null,"C10H19N5O5","HMDB28705","http://www.hmdb.ca/metabolites/HMDB28705",null,"InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMFA01050400","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050400",null,289.1386187,"Arg-Asp","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N",0,1,0,9817433,"http://pubchem.ncbi.nlm.nih.gov/compound/9817433","hmdb","Arg-Asp///SCHEMBL15995487///SIFXMYAHXJGAFC-UHFFFAOYSA-N///RD///AM002261///2-(2-amino-5-carbamimidamidopentanamido)butanedioic acid///2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}butanedioic acid",null,113471,"CHEBI:36532///CHEBI:19315","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19315",null,"C10H19N5O5","HMDB28705","http://www.hmdb.ca/metabolites/HMDB28705",null,"InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMFA01050400","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050400",null,289.1386187,"Arg-Asp","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N",0,1,0,9817433,"http://pubchem.ncbi.nlm.nih.gov/compound/9817433","hmdb","Arg-Asp///SCHEMBL15995487///SIFXMYAHXJGAFC-UHFFFAOYSA-N///RD///AM002261///2-(2-amino-5-carbamimidamidopentanamido)butanedioic acid///2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}butanedioic acid",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
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43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SIFXMYAHXJGAFC-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000856,"d":"8.56E-04"},"SIFXMYAHXJGAFC-UHFFFAOYSA-N",113471,"CHEBI:27904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27904","The D-enantiomer of erythrose.","C10H19N5O5","HMDB28705","http://www.hmdb.ca/metabolites/HMDB28705",null,"InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",null,null,"ERYTHROSE",289.1386187,"Arg-Asp","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N",0,1,0,9817433,"http://pubchem.ncbi.nlm.nih.gov/compound/9817433","hmdb","Arg-Asp///SCHEMBL15995487///SIFXMYAHXJGAFC-UHFFFAOYSA-N///RD///AM002261///2-(2-amino-5-carbamimidamidopentanamido)butanedioic acid///2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}butanedioic acid",null,113471,"CHEBI:27904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27904","The D-enantiomer of erythrose.","C10H19N5O5","HMDB28705","http://www.hmdb.ca/metabolites/HMDB28705",null,"InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",null,null,"ERYTHROSE",289.1386187,"Arg-Asp","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N","InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)","SIFXMYAHXJGAFC-UHFFFAOYSA-N",0,1,0,9817433,"http://pubchem.ncbi.nlm.nih.gov/compound/9817433","hmdb","Arg-Asp///SCHEMBL15995487///SIFXMYAHXJGAFC-UHFFFAOYSA-N///RD///AM002261///2-(2-amino-5-carbamimidamidopentanamido)butanedioic acid///2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}butanedioic acid",null,5179,"AN2","WaterND",-15343.56592,3683.818132,-4.165125794,0.005910538,"312.1726@7.89",0.044143916,7.89]
[312,2.9655383,7313670,43.33,"('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')","[(53.079433441162109, 3341.616455078125), (56.9656982421875, 53346.46484375), (72.377433776855469, 3832.7275390625), (84.9603271484375, 16154.9580078125), (88.80120849609375, 4720.3662109375), (91.054817199707031, 96415.0546875), (95.04962158203125, 19622.3984375), (97.028587341308594, 6290.3349609375), (117.89051055908203, 3967.3076171875), (122.06003570556641, 16449.486328125), (135.03150939941406, 7077.47802734375), (149.0234375, 28379.525390625), (150.05487060546875, 65496.66796875), (162.0655517578125, 6652.94091796875), (163.07476806640625, 5536.4580078125), (178.0501708984375, 86132.1875), (188.08232116699219, 15593.76953125), (189.089599609375, 31502.365234375), (190.09872436523438, 4558.6953125), (196.06295776367188, 7839.7890625), (200.08319091796875, 4437.0458984375), (207.05525207519531, 5644.421875), (208.99943542480469, 5578.76123046875), (212.08210754394531, 20589.9609375), (213.08926391601562, 62141.8046875), (224.02102661132812, 8482.873046875), (224.04010009765625, 12390.83984375), (224.05819702148438, 13972.806640625), (226.0498046875, 23641.8046875), (226.09751892089844, 17039.662109375), (228.07737731933594, 7255.82080078125), (239.08181762695312, 30595.62890625), (240.11312866210938, 221932.171875), (241.08528137207031, 43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCGCETFHYOEVAI-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000887,"d":"8.87E-04"},"QCGCETFHYOEVAI-UHFFFAOYSA-N",150268,"CHEBI:27904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27904","The D-enantiomer of erythrose.","C4H8O4","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1","YTBSYETUWUMLBZ-IUYQGCFVSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"ERYTHROSE",120.0422587,"Erythrose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1","YTBSYETUWUMLBZ-IUYQGCFVSA-N",0,1,0,94176,"http://pubchem.ncbi.nlm.nih.gov/compound/94176","chebi///metacyc","Erythrose///D-(-)-Erythrose///D-Erythrose///(2R,3R)-2,3,4-trihydroxybutanal///583-50-6///D-erythro-tetrose///UNII-X3EI0WE8Q4///YTBSYETUWUMLBZ-IUYQGCFVSA-N///(R*,R*)-2,3,4-Trihydroxybutanal///Butanal, 2,3,4-trihydroxy-, (R*,R*)-///1758-51-6///D- -ERYTHROSE///AC1L3RO2///X3EI0WE8Q4///SCHEMBL42624///E7625_SIGMA///D-(&#8722;)-Erythrose///45681_FLUKA///CHEBI:27904///CTK4D6017///EINECS 209-505-2///KM0192///MFCD00006970///AKOS016011079///ZINC100006628///WURCS=1.0/1,0/[o22h]///AJ-70436///AK122099///CA005386///LS-45386///DB-007401///KB-206385///TR-020282///Butanal, 2,3,4-trihydroxy-, (2R,3R)-///LT03328623///Butanal,2,3,4-trihydroxy-, (2R,3R)-rel-///B1552B3E-262B-4CEF-A0A9-79C534BCEE4E///UNII-756EZ12FT6 component YTBSYETUWUMLBZ-IUYQGCFVSA-N///29825-68-1",null,150268,"CHEBI:27904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27904","The D-enantiomer of erythrose.","C4H8O4","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1","YTBSYETUWUMLBZ-IUYQGCFVSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"ERYTHROSE",120.0422587,"Erythrose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1","YTBSYETUWUMLBZ-IUYQGCFVSA-N",0,1,0,94176,"http://pubchem.ncbi.nlm.nih.gov/compound/94176","chebi///metacyc","Erythrose///D-(-)-Erythrose///D-Erythrose///(2R,3R)-2,3,4-trihydroxybutanal///583-50-6///D-erythro-tetrose///UNII-X3EI0WE8Q4///YTBSYETUWUMLBZ-IUYQGCFVSA-N///(R*,R*)-2,3,4-Trihydroxybutanal///Butanal, 2,3,4-trihydroxy-, (R*,R*)-///1758-51-6///D- -ERYTHROSE///AC1L3RO2///X3EI0WE8Q4///SCHEMBL42624///E7625_SIGMA///D-(&#8722;)-Erythrose///45681_FLUKA///CHEBI:27904///CTK4D6017///EINECS 209-505-2///KM0192///MFCD00006970///AKOS016011079///ZINC100006628///WURCS=1.0/1,0/[o22h]///AJ-70436///AK122099///CA005386///LS-45386///DB-007401///KB-206385///TR-020282///Butanal, 2,3,4-trihydroxy-, (2R,3R)-///LT03328623///Butanal,2,3,4-trihydroxy-, (2R,3R)-rel-///B1552B3E-262B-4CEF-A0A9-79C534BCEE4E///UNII-756EZ12FT6 component YTBSYETUWUMLBZ-IUYQGCFVSA-N///29825-68-1",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
[312,2.9655383,7313670,43.33,"('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')","[(53.079433441162109, 3341.616455078125), (56.9656982421875, 53346.46484375), (72.377433776855469, 3832.7275390625), (84.9603271484375, 16154.9580078125), (88.80120849609375, 4720.3662109375), (91.054817199707031, 96415.0546875), (95.04962158203125, 19622.3984375), (97.028587341308594, 6290.3349609375), (117.89051055908203, 3967.3076171875), (122.06003570556641, 16449.486328125), (135.03150939941406, 7077.47802734375), (149.0234375, 28379.525390625), (150.05487060546875, 65496.66796875), (162.0655517578125, 6652.94091796875), (163.07476806640625, 5536.4580078125), (178.0501708984375, 86132.1875), (188.08232116699219, 15593.76953125), (189.089599609375, 31502.365234375), (190.09872436523438, 4558.6953125), (196.06295776367188, 7839.7890625), (200.08319091796875, 4437.0458984375), (207.05525207519531, 5644.421875), (208.99943542480469, 5578.76123046875), (212.08210754394531, 20589.9609375), (213.08926391601562, 62141.8046875), (224.02102661132812, 8482.873046875), (224.04010009765625, 12390.83984375), (224.05819702148438, 13972.806640625), (226.0498046875, 23641.8046875), (226.09751892089844, 17039.662109375), (228.07737731933594, 7255.82080078125), (239.08181762695312, 30595.62890625), (240.11312866210938, 221932.171875), (241.08528137207031, 43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCGCETFHYOEVAI-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000887,"d":"8.87E-04"},"QCGCETFHYOEVAI-UHFFFAOYSA-N",69542,"CHEBI:86391","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86391","The (2S,3R)-stereoisomer of 2,3-dihydroxybutanoic acid.","C4H8O4","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3+/m1/s1","LOUGYXZSURQALL-GBXIJSLDSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",120.0422587,"4-deoxythreonate","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3+/m1/s1","LOUGYXZSURQALL-GBXIJSLDSA-N",0,1,0,10964471,"http://pubchem.ncbi.nlm.nih.gov/compound/10964471","chebi///hmdb","4-deoxythreonate///4-deoxy-threonate///4-Deoxythreonic acid///4-deoxy-threonic acid///2,3-threo-dihydroxybutyric acid///erythro-2,3-dihydroxybutyric acid///(R*,S*)-2,3-dihydroxybutanoate///(2S,3R)-2,3-dihydroxybutanoic acid///(R*,S*)-2,3-dihydroxybutanoic acid///(2R,3S)-rel-2,3-dihydroxy--Butanoate///(+/-)-erythro-2,3-dihydroxybutyric acid///(2R,3S)-rel-2,3-dihydroxy--Butanoic acid///SCHEMBL7521221///CHEBI:86391///HMDB02453///ZINC1695855///[2S,3R,(?)]-2,3-Dihydroxybutyric acid///15851-58-8",null,69542,"CHEBI:86391","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86391","The (2S,3R)-stereoisomer of 2,3-dihydroxybutanoic acid.","C4H8O4","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3+/m1/s1","LOUGYXZSURQALL-GBXIJSLDSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",120.0422587,"4-deoxythreonate","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3+/m1/s1","LOUGYXZSURQALL-GBXIJSLDSA-N",0,1,0,10964471,"http://pubchem.ncbi.nlm.nih.gov/compound/10964471","chebi///hmdb","4-deoxythreonate///4-deoxy-threonate///4-Deoxythreonic acid///4-deoxy-threonic acid///2,3-threo-dihydroxybutyric acid///erythro-2,3-dihydroxybutyric acid///(R*,S*)-2,3-dihydroxybutanoate///(2S,3R)-2,3-dihydroxybutanoic acid///(R*,S*)-2,3-dihydroxybutanoic acid///(2R,3S)-rel-2,3-dihydroxy--Butanoate///(+/-)-erythro-2,3-dihydroxybutyric acid///(2R,3S)-rel-2,3-dihydroxy--Butanoic acid///SCHEMBL7521221///CHEBI:86391///HMDB02453///ZINC1695855///[2S,3R,(?)]-2,3-Dihydroxybutyric acid///15851-58-8",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
[312,2.9655383,7313670,43.33,"('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')","[(53.079433441162109, 3341.616455078125), (56.9656982421875, 53346.46484375), (72.377433776855469, 3832.7275390625), (84.9603271484375, 16154.9580078125), (88.80120849609375, 4720.3662109375), (91.054817199707031, 96415.0546875), (95.04962158203125, 19622.3984375), (97.028587341308594, 6290.3349609375), (117.89051055908203, 3967.3076171875), (122.06003570556641, 16449.486328125), (135.03150939941406, 7077.47802734375), (149.0234375, 28379.525390625), (150.05487060546875, 65496.66796875), (162.0655517578125, 6652.94091796875), (163.07476806640625, 5536.4580078125), (178.0501708984375, 86132.1875), (188.08232116699219, 15593.76953125), (189.089599609375, 31502.365234375), (190.09872436523438, 4558.6953125), (196.06295776367188, 7839.7890625), (200.08319091796875, 4437.0458984375), (207.05525207519531, 5644.421875), (208.99943542480469, 5578.76123046875), (212.08210754394531, 20589.9609375), (213.08926391601562, 62141.8046875), (224.02102661132812, 8482.873046875), (224.04010009765625, 12390.83984375), (224.05819702148438, 13972.806640625), (226.0498046875, 23641.8046875), (226.09751892089844, 17039.662109375), (228.07737731933594, 7255.82080078125), (239.08181762695312, 30595.62890625), (240.11312866210938, 221932.171875), (241.08528137207031, 43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCGCETFHYOEVAI-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000887,"d":"8.87E-04"},"QCGCETFHYOEVAI-UHFFFAOYSA-N",69542,"CHEBI:86391","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86391","The (2S,3R)-stereoisomer of 2,3-dihydroxybutanoic acid.","C4H8O4","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3+/m1/s1","LOUGYXZSURQALL-GBXIJSLDSA-N",{"$nulls":6},120.0422587,"4-deoxythreonate","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3+/m1/s1","LOUGYXZSURQALL-GBXIJSLDSA-N",0,1,0,10964471,"http://pubchem.ncbi.nlm.nih.gov/compound/10964471","chebi///hmdb","4-deoxythreonate///4-deoxy-threonate///4-Deoxythreonic acid///4-deoxy-threonic acid///2,3-threo-dihydroxybutyric acid///erythro-2,3-dihydroxybutyric acid///(R*,S*)-2,3-dihydroxybutanoate///(2S,3R)-2,3-dihydroxybutanoic acid///(R*,S*)-2,3-dihydroxybutanoic acid///(2R,3S)-rel-2,3-dihydroxy--Butanoate///(+/-)-erythro-2,3-dihydroxybutyric acid///(2R,3S)-rel-2,3-dihydroxy--Butanoic acid///SCHEMBL7521221///CHEBI:86391///HMDB02453///ZINC1695855///[2S,3R,(?)]-2,3-Dihydroxybutyric acid///15851-58-8",null,69542,"CHEBI:86391","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86391","The (2S,3R)-stereoisomer of 2,3-dihydroxybutanoic acid.","C4H8O4","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3+/m1/s1","LOUGYXZSURQALL-GBXIJSLDSA-N",{"$nulls":6},120.0422587,"4-deoxythreonate","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3+/m1/s1","LOUGYXZSURQALL-GBXIJSLDSA-N",0,1,0,10964471,"http://pubchem.ncbi.nlm.nih.gov/compound/10964471","chebi///hmdb","4-deoxythreonate///4-deoxy-threonate///4-Deoxythreonic acid///4-deoxy-threonic acid///2,3-threo-dihydroxybutyric acid///erythro-2,3-dihydroxybutyric acid///(R*,S*)-2,3-dihydroxybutanoate///(2S,3R)-2,3-dihydroxybutanoic acid///(R*,S*)-2,3-dihydroxybutanoic acid///(2R,3S)-rel-2,3-dihydroxy--Butanoate///(+/-)-erythro-2,3-dihydroxybutyric acid///(2R,3S)-rel-2,3-dihydroxy--Butanoic acid///SCHEMBL7521221///CHEBI:86391///HMDB02453///ZINC1695855///[2S,3R,(?)]-2,3-Dihydroxybutyric acid///15851-58-8",null,5179,"AN2","WaterND",-15343.56592,3683.818132,-4.165125794,0.005910538,"312.1726@7.89",0.044143916,7.89]
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(97.028587341308594, 6290.3349609375), (117.89051055908203, 3967.3076171875), (122.06003570556641, 16449.486328125), (135.03150939941406, 7077.47802734375), (149.0234375, 28379.525390625), (150.05487060546875, 65496.66796875), (162.0655517578125, 6652.94091796875), (163.07476806640625, 5536.4580078125), (178.0501708984375, 86132.1875), (188.08232116699219, 15593.76953125), (189.089599609375, 31502.365234375), (190.09872436523438, 4558.6953125), (196.06295776367188, 7839.7890625), (200.08319091796875, 4437.0458984375), (207.05525207519531, 5644.421875), (208.99943542480469, 5578.76123046875), (212.08210754394531, 20589.9609375), (213.08926391601562, 62141.8046875), (224.02102661132812, 8482.873046875), (224.04010009765625, 12390.83984375), (224.05819702148438, 13972.806640625), (226.0498046875, 23641.8046875), (226.09751892089844, 17039.662109375), (228.07737731933594, 7255.82080078125), (239.08181762695312, 30595.62890625), (240.11312866210938, 221932.171875), (241.08528137207031, 43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CDCOGHQILPZANE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00036,"d":"3.60E-04"},"CDCOGHQILPZANE-UHFFFAOYSA-N",14507,"CHEBI:86347","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86347","A  hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively.","C15H19N3O3","HMDB61151","http://www.hmdb.ca/metabolites/HMDB61151",null,"InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397",null,289.1426415,"Hydroxylated N-acetyl desmethyl frovatriptan","InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N",0,1,0,250402,"http://pubchem.ncbi.nlm.nih.gov/compound/250402","hmdb","2,3-dihydroxybutanoic acid///4-deoxy-erythronic acid///3413-97-6///4-Deoxyerythronate///4-deoxy-Erythronate///2,3-erythro-Dihydroxybutyric acid///(R*,R*)-2,3-dihydroxy-Butanoate///(2R,3R)-2,3-dihydroxybutanoic acid///(R*,R*)-2,3-dihydroxy-Butanoic acid///NSC69870///(2R,3S)-2,3-DIHYDROXY-BUTANOIC ACID///AC1L5HLL///AC1Q2BRE///2,3-dihydroxybutyric acid///NCIOpen2_000377///2,3-dihydroxy-butanoic acid///SCHEMBL242912///CHEBI:86347///CTK1C5635///(R*,R*)-2,3-dihydroxybutanoate///5057-93-2///LMFA01050397///NSC-69870///NSC109150///NSC181495///(R*,R*)-2,3-dihydroxybutanoic acid///AKOS006378224///NSC-109150///NSC-181495///OR095007///759-06-8",null,14507,"CHEBI:86347","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86347","A  hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively.","C15H19N3O3","HMDB61151","http://www.hmdb.ca/metabolites/HMDB61151",null,"InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397",null,289.1426415,"Hydroxylated N-acetyl desmethyl frovatriptan","InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N",0,1,0,250402,"http://pubchem.ncbi.nlm.nih.gov/compound/250402","hmdb","2,3-dihydroxybutanoic acid///4-deoxy-erythronic acid///3413-97-6///4-Deoxyerythronate///4-deoxy-Erythronate///2,3-erythro-Dihydroxybutyric acid///(R*,R*)-2,3-dihydroxy-Butanoate///(2R,3R)-2,3-dihydroxybutanoic acid///(R*,R*)-2,3-dihydroxy-Butanoic acid///NSC69870///(2R,3S)-2,3-DIHYDROXY-BUTANOIC ACID///AC1L5HLL///AC1Q2BRE///2,3-dihydroxybutyric acid///NCIOpen2_000377///2,3-dihydroxy-butanoic acid///SCHEMBL242912///CHEBI:86347///CTK1C5635///(R*,R*)-2,3-dihydroxybutanoate///5057-93-2///LMFA01050397///NSC-69870///NSC109150///NSC181495///(R*,R*)-2,3-dihydroxybutanoic acid///AKOS006378224///NSC-109150///NSC-181495///OR095007///759-06-8",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
[312,2.9655383,7313670,43.33,"('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')","[(53.079433441162109, 3341.616455078125), (56.9656982421875, 53346.46484375), (72.377433776855469, 3832.7275390625), (84.9603271484375, 16154.9580078125), (88.80120849609375, 4720.3662109375), (91.054817199707031, 96415.0546875), (95.04962158203125, 19622.3984375), (97.028587341308594, 6290.3349609375), (117.89051055908203, 3967.3076171875), (122.06003570556641, 16449.486328125), (135.03150939941406, 7077.47802734375), (149.0234375, 28379.525390625), (150.05487060546875, 65496.66796875), (162.0655517578125, 6652.94091796875), (163.07476806640625, 5536.4580078125), (178.0501708984375, 86132.1875), (188.08232116699219, 15593.76953125), (189.089599609375, 31502.365234375), (190.09872436523438, 4558.6953125), (196.06295776367188, 7839.7890625), (200.08319091796875, 4437.0458984375), (207.05525207519531, 5644.421875), (208.99943542480469, 5578.76123046875), (212.08210754394531, 20589.9609375), (213.08926391601562, 62141.8046875), (224.02102661132812, 8482.873046875), (224.04010009765625, 12390.83984375), (224.05819702148438, 13972.806640625), (226.0498046875, 23641.8046875), (226.09751892089844, 17039.662109375), (228.07737731933594, 7255.82080078125), (239.08181762695312, 30595.62890625), (240.11312866210938, 221932.171875), (241.08528137207031, 43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CDCOGHQILPZANE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.60064E-4,"CDCOGHQILPZANE-UHFFFAOYSA-N",14507,"CHEBI:86347","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86347","A  hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively.","C15H19N3O3","HMDB61151","http://www.hmdb.ca/metabolites/HMDB61151",null,"InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397",null,289.1426415,"Hydroxylated N-acetyl desmethyl frovatriptan","InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N",0,1,0,250402,"http://pubchem.ncbi.nlm.nih.gov/compound/250402","hmdb","2,3-dihydroxybutanoic acid///4-deoxy-erythronic acid///3413-97-6///4-Deoxyerythronate///4-deoxy-Erythronate///2,3-erythro-Dihydroxybutyric acid///(R*,R*)-2,3-dihydroxy-Butanoate///(2R,3R)-2,3-dihydroxybutanoic acid///(R*,R*)-2,3-dihydroxy-Butanoic acid///NSC69870///(2R,3S)-2,3-DIHYDROXY-BUTANOIC ACID///AC1L5HLL///AC1Q2BRE///2,3-dihydroxybutyric acid///NCIOpen2_000377///2,3-dihydroxy-butanoic acid///SCHEMBL242912///CHEBI:86347///CTK1C5635///(R*,R*)-2,3-dihydroxybutanoate///5057-93-2///LMFA01050397///NSC-69870///NSC109150///NSC181495///(R*,R*)-2,3-dihydroxybutanoic acid///AKOS006378224///NSC-109150///NSC-181495///OR095007///759-06-8",null,14507,"CHEBI:86347","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86347","A  hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively.","C15H19N3O3","HMDB61151","http://www.hmdb.ca/metabolites/HMDB61151",null,"InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397",null,289.1426415,"Hydroxylated N-acetyl desmethyl frovatriptan","InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N",0,1,0,250402,"http://pubchem.ncbi.nlm.nih.gov/compound/250402","hmdb","2,3-dihydroxybutanoic acid///4-deoxy-erythronic acid///3413-97-6///4-Deoxyerythronate///4-deoxy-Erythronate///2,3-erythro-Dihydroxybutyric acid///(R*,R*)-2,3-dihydroxy-Butanoate///(2R,3R)-2,3-dihydroxybutanoic acid///(R*,R*)-2,3-dihydroxy-Butanoic acid///NSC69870///(2R,3S)-2,3-DIHYDROXY-BUTANOIC ACID///AC1L5HLL///AC1Q2BRE///2,3-dihydroxybutyric acid///NCIOpen2_000377///2,3-dihydroxy-butanoic acid///SCHEMBL242912///CHEBI:86347///CTK1C5635///(R*,R*)-2,3-dihydroxybutanoate///5057-93-2///LMFA01050397///NSC-69870///NSC109150///NSC181495///(R*,R*)-2,3-dihydroxybutanoic acid///AKOS006378224///NSC-109150///NSC-181495///OR095007///759-06-8",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
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(97.028587341308594, 6290.3349609375), (117.89051055908203, 3967.3076171875), (122.06003570556641, 16449.486328125), (135.03150939941406, 7077.47802734375), (149.0234375, 28379.525390625), (150.05487060546875, 65496.66796875), (162.0655517578125, 6652.94091796875), (163.07476806640625, 5536.4580078125), (178.0501708984375, 86132.1875), (188.08232116699219, 15593.76953125), (189.089599609375, 31502.365234375), (190.09872436523438, 4558.6953125), (196.06295776367188, 7839.7890625), (200.08319091796875, 4437.0458984375), (207.05525207519531, 5644.421875), (208.99943542480469, 5578.76123046875), (212.08210754394531, 20589.9609375), (213.08926391601562, 62141.8046875), (224.02102661132812, 8482.873046875), (224.04010009765625, 12390.83984375), (224.05819702148438, 13972.806640625), (226.0498046875, 23641.8046875), (226.09751892089844, 17039.662109375), (228.07737731933594, 7255.82080078125), (239.08181762695312, 30595.62890625), (240.11312866210938, 221932.171875), (241.08528137207031, 43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CDCOGHQILPZANE-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00036,"d":"3.60E-04"},"CDCOGHQILPZANE-UHFFFAOYSA-N",14507,"CHEBI:86371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86371","A omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively.","C15H19N3O3","HMDB61151","http://www.hmdb.ca/metabolites/HMDB61151",null,"InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050461","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050461","CPD-16714",289.1426415,"Hydroxylated N-acetyl desmethyl frovatriptan","InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N",0,1,0,150929,"http://pubchem.ncbi.nlm.nih.gov/compound/150929","hmdb","2-Deoxytetronic acid///3,4-Dihydroxybutanoic acid///2-Deoxytetronate///3,4-DIHYDROXY-BUTANOIC ACID///(S)-3,4-Dihydroxybutanoate///(S)-3,4-Dihydroxybutanoic acid///(S)-3,4-Dihydroxy-butyric acid///1518-61-2///3,4-dihydroxy butyric acid///3,4-dihydroxybutanoate///51267-44-8///(S)-3,4-Dihydroxybutyric acid///Butanoic acid, 3,4-dihydroxy-, (3R)-///3,4-dihydroxybutanoicacid///3,4-dihydroxy-Butanoicacid///SCHEMBL415845///AC1L45B0///Butanoic acid, 3,4-dihydroxy-///CHEBI:86371///CTK1G8397///HMDB00337///AKOS006379374///CA005948///OR036851///OR226665///OR275974",null,14507,"CHEBI:86371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86371","A omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively.","C15H19N3O3","HMDB61151","http://www.hmdb.ca/metabolites/HMDB61151",null,"InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050461","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050461","CPD-16714",289.1426415,"Hydroxylated N-acetyl desmethyl frovatriptan","InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)","CDCOGHQILPZANE-UHFFFAOYSA-N",0,1,0,150929,"http://pubchem.ncbi.nlm.nih.gov/compound/150929","hmdb","2-Deoxytetronic acid///3,4-Dihydroxybutanoic acid///2-Deoxytetronate///3,4-DIHYDROXY-BUTANOIC ACID///(S)-3,4-Dihydroxybutanoate///(S)-3,4-Dihydroxybutanoic acid///(S)-3,4-Dihydroxy-butyric acid///1518-61-2///3,4-dihydroxy butyric acid///3,4-dihydroxybutanoate///51267-44-8///(S)-3,4-Dihydroxybutyric acid///Butanoic acid, 3,4-dihydroxy-, (3R)-///3,4-dihydroxybutanoicacid///3,4-dihydroxy-Butanoicacid///SCHEMBL415845///AC1L45B0///Butanoic acid, 3,4-dihydroxy-///CHEBI:86371///CTK1G8397///HMDB00337///AKOS006379374///CA005948///OR036851///OR226665///OR275974",null,5179,"AN2","WaterND",-15343.56592,3683.818132,-4.165125794,0.005910538,"312.1726@7.89",0.044143916,7.89]
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43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AJTVLLMGTHJMEF-GFCCVEGCSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000371,"d":"3.71E-04"},"AJTVLLMGTHJMEF-GFCCVEGCSA-N",3059,"CHEBI:51223","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51223","A omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively.","C15H19N3O3","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1","AJTVLLMGTHJMEF-GFCCVEGCSA-N",{"$nulls":3},"LMFA01050461","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050461","CPD-16714",289.1426415,"2-methylalanyl-D-tryptophan","InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)","AJTVLLMGTHJMEF-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1","AJTVLLMGTHJMEF-GFCCVEGCSA-N",0,1,0,25137915,"http://pubchem.ncbi.nlm.nih.gov/compound/25137915","chebi","2-methylalanyl-D-tryptophan///alpha-aminoisobutyryl-D-tryptophan///(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid///CHEBI:51223",null,3059,"CHEBI:51223","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51223","A omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively.","C15H19N3O3","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1","AJTVLLMGTHJMEF-GFCCVEGCSA-N",{"$nulls":3},"LMFA01050461","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050461","CPD-16714",289.1426415,"2-methylalanyl-D-tryptophan","InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)","AJTVLLMGTHJMEF-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1","AJTVLLMGTHJMEF-GFCCVEGCSA-N",0,1,0,25137915,"http://pubchem.ncbi.nlm.nih.gov/compound/25137915","chebi","2-methylalanyl-D-tryptophan///alpha-aminoisobutyryl-D-tryptophan///(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid///CHEBI:51223",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
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(97.028587341308594, 6290.3349609375), (117.89051055908203, 3967.3076171875), (122.06003570556641, 16449.486328125), (135.03150939941406, 7077.47802734375), (149.0234375, 28379.525390625), (150.05487060546875, 65496.66796875), (162.0655517578125, 6652.94091796875), (163.07476806640625, 5536.4580078125), (178.0501708984375, 86132.1875), (188.08232116699219, 15593.76953125), (189.089599609375, 31502.365234375), (190.09872436523438, 4558.6953125), (196.06295776367188, 7839.7890625), (200.08319091796875, 4437.0458984375), (207.05525207519531, 5644.421875), (208.99943542480469, 5578.76123046875), (212.08210754394531, 20589.9609375), (213.08926391601562, 62141.8046875), (224.02102661132812, 8482.873046875), (224.04010009765625, 12390.83984375), (224.05819702148438, 13972.806640625), (226.0498046875, 23641.8046875), (226.09751892089844, 17039.662109375), (228.07737731933594, 7255.82080078125), (239.08181762695312, 30595.62890625), (240.11312866210938, 221932.171875), (241.08528137207031, 43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AJTVLLMGTHJMEF-GFCCVEGCSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, 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erythrose.","C15H19N3O3","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1","AJTVLLMGTHJMEF-GFCCVEGCSA-N",{"$nulls":5},"CPD-8132",289.1426415,"2-methylalanyl-D-tryptophan","InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)","AJTVLLMGTHJMEF-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1","AJTVLLMGTHJMEF-GFCCVEGCSA-N",0,1,0,25137915,"http://pubchem.ncbi.nlm.nih.gov/compound/25137915","chebi","2-methylalanyl-D-tryptophan///alpha-aminoisobutyryl-D-tryptophan///(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid///CHEBI:51223",null,3059,"CHEBI:51223","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51223","The L-enantiomer of erythrose.","C15H19N3O3","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1","AJTVLLMGTHJMEF-GFCCVEGCSA-N",{"$nulls":5},"CPD-8132",289.1426415,"2-methylalanyl-D-tryptophan","InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)","AJTVLLMGTHJMEF-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1","AJTVLLMGTHJMEF-GFCCVEGCSA-N",0,1,0,25137915,"http://pubchem.ncbi.nlm.nih.gov/compound/25137915","chebi","2-methylalanyl-D-tryptophan///alpha-aminoisobutyryl-D-tryptophan///(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid///CHEBI:51223",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
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-2.01510150677, 0.00054857990946]",{"v":0.000371,"d":"3.71E-04"},"AJTVLLMGTHJMEF-GFCCVEGCSA-N",3059,"CHEBI:51223","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51223","The L-enantiomer of erythrose.","C15H19N3O3",{"$nulls":3},"InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1","AJTVLLMGTHJMEF-GFCCVEGCSA-N",{"$nulls":6},289.1426415,"2-methylalanyl-D-tryptophan","InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)","AJTVLLMGTHJMEF-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1","AJTVLLMGTHJMEF-GFCCVEGCSA-N",0,1,0,25137915,"http://pubchem.ncbi.nlm.nih.gov/compound/25137915","chebi","2-methylalanyl-D-tryptophan///alpha-aminoisobutyryl-D-tryptophan///(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid///CHEBI:51223",null,3059,"CHEBI:51223","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51223","The L-enantiomer of erythrose.","C15H19N3O3",{"$nulls":3},"InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1","AJTVLLMGTHJMEF-GFCCVEGCSA-N",{"$nulls":6},289.1426415,"2-methylalanyl-D-tryptophan","InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)","AJTVLLMGTHJMEF-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1","AJTVLLMGTHJMEF-GFCCVEGCSA-N",0,1,0,25137915,"http://pubchem.ncbi.nlm.nih.gov/compound/25137915","chebi","2-methylalanyl-D-tryptophan///alpha-aminoisobutyryl-D-tryptophan///(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid///CHEBI:51223",null,5179,"AN2","WaterND",-15343.56592,3683.818132,-4.165125794,0.005910538,"312.1726@7.89",0.044143916,7.89]
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43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XVOKUMIPKHGGTN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.026337E-3,"XVOKUMIPKHGGTN-UHFFFAOYSA-N",144314,"CHEBI:82022","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82022",null,"C15H19N3O3",{"$nulls":3},"InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N",null,"C18865","http://www.genome.jp/dbget-bin/www_bget?C18865",null,null,"D-ERYTHRULOSE",289.1426415,"IMAZETHAPYR","InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N",0,1,0,54740,"http://pubchem.ncbi.nlm.nih.gov/compound/54740","chebi","IMAZETHAPYR///81335-77-5///Pursuit///5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid///Pivot///Imazethapyr aqueous solution///Imazethapyr [ANSI:BSI:ISO]///CHEBI:82022///HSDB 6678///EPA Pesticide Chemical Code 128922///CL 263499///AC 263,499///DSSTox_CID_4287///5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid///DSSTox_RID_77356///DSSTox_GSID_24287///(RS)-5-Ethyl-2(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)nicotinic acid///5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carboxylic acid///(+-)-2-(4,5-Dihydro-4-methyl-4(1-methylethyl)-5-oxo-1H-imidazol-2yl)-5-ethyl-3-pyridinecarboxylic acid///2-(4,5-Dihydro-4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid///2-(4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid///3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-, (+-)-///3-Pyridinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-ethyl-///CAS-81335-77-5///3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-///AC1L1HNL///5-Ethyl-2- nicotinicacid///PS2039_SUPELCO///SCHEMBL18516///37923_RIEDEL///CHEMBL1903400///37923_FLUKA///XVOKUMIPKHGGTN-UHFFFAOYSA-N///Tox21_201339///Tox21_301012///101917-66-2 (ammonium-salt)///AKOS004910000///NCGC00168319-01///NCGC00168319-02///NCGC00254914-01///NCGC00258891-01///AK113521///AN-36336///DR001074///HE391251///KB-245845///LS-130916///FT-0630888///FT-0658779///ST24044703",null,144314,"CHEBI:82022","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82022",null,"C15H19N3O3",{"$nulls":3},"InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N",null,"C18865","http://www.genome.jp/dbget-bin/www_bget?C18865",null,null,"D-ERYTHRULOSE",289.1426415,"IMAZETHAPYR","InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N",0,1,0,54740,"http://pubchem.ncbi.nlm.nih.gov/compound/54740","chebi","IMAZETHAPYR///81335-77-5///Pursuit///5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid///Pivot///Imazethapyr aqueous solution///Imazethapyr [ANSI:BSI:ISO]///CHEBI:82022///HSDB 6678///EPA Pesticide Chemical Code 128922///CL 263499///AC 263,499///DSSTox_CID_4287///5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid///DSSTox_RID_77356///DSSTox_GSID_24287///(RS)-5-Ethyl-2(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)nicotinic acid///5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carboxylic acid///(+-)-2-(4,5-Dihydro-4-methyl-4(1-methylethyl)-5-oxo-1H-imidazol-2yl)-5-ethyl-3-pyridinecarboxylic acid///2-(4,5-Dihydro-4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid///2-(4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid///3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-, (+-)-///3-Pyridinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-ethyl-///CAS-81335-77-5///3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-///AC1L1HNL///5-Ethyl-2- nicotinicacid///PS2039_SUPELCO///SCHEMBL18516///37923_RIEDEL///CHEMBL1903400///37923_FLUKA///XVOKUMIPKHGGTN-UHFFFAOYSA-N///Tox21_201339///Tox21_301012///101917-66-2 (ammonium-salt)///AKOS004910000///NCGC00168319-01///NCGC00168319-02///NCGC00254914-01///NCGC00258891-01///AK113521///AN-36336///DR001074///HE391251///KB-245845///LS-130916///FT-0630888///FT-0658779///ST24044703",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
[312,2.9655383,7313670,43.33,"('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')","[(53.079433441162109, 3341.616455078125), (56.9656982421875, 53346.46484375), (72.377433776855469, 3832.7275390625), (84.9603271484375, 16154.9580078125), (88.80120849609375, 4720.3662109375), (91.054817199707031, 96415.0546875), (95.04962158203125, 19622.3984375), 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43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XVOKUMIPKHGGTN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.026337E-3,"XVOKUMIPKHGGTN-UHFFFAOYSA-N",144314,"CHEBI:82022","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82022","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C15H19N3O3",{"$nulls":3},"InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N",null,"C18865","http://www.genome.jp/dbget-bin/www_bget?C18865",null,null,"D-ERYTHRULOSE",289.1426415,"IMAZETHAPYR","InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N",0,1,0,54740,"http://pubchem.ncbi.nlm.nih.gov/compound/54740","chebi","IMAZETHAPYR///81335-77-5///Pursuit///5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid///Pivot///Imazethapyr aqueous solution///Imazethapyr [ANSI:BSI:ISO]///CHEBI:82022///HSDB 6678///EPA Pesticide Chemical Code 128922///CL 263499///AC 263,499///DSSTox_CID_4287///5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid///DSSTox_RID_77356///DSSTox_GSID_24287///(RS)-5-Ethyl-2(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)nicotinic acid///5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carboxylic acid///(+-)-2-(4,5-Dihydro-4-methyl-4(1-methylethyl)-5-oxo-1H-imidazol-2yl)-5-ethyl-3-pyridinecarboxylic acid///2-(4,5-Dihydro-4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid///2-(4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid///3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-, (+-)-///3-Pyridinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-ethyl-///CAS-81335-77-5///3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-///AC1L1HNL///5-Ethyl-2- nicotinicacid///PS2039_SUPELCO///SCHEMBL18516///37923_RIEDEL///CHEMBL1903400///37923_FLUKA///XVOKUMIPKHGGTN-UHFFFAOYSA-N///Tox21_201339///Tox21_301012///101917-66-2 (ammonium-salt)///AKOS004910000///NCGC00168319-01///NCGC00168319-02///NCGC00254914-01///NCGC00258891-01///AK113521///AN-36336///DR001074///HE391251///KB-245845///LS-130916///FT-0630888///FT-0658779///ST24044703",null,144314,"CHEBI:82022","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82022","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C15H19N3O3",{"$nulls":3},"InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N",null,"C18865","http://www.genome.jp/dbget-bin/www_bget?C18865",null,null,"D-ERYTHRULOSE",289.1426415,"IMAZETHAPYR","InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N",0,1,0,54740,"http://pubchem.ncbi.nlm.nih.gov/compound/54740","chebi","IMAZETHAPYR///81335-77-5///Pursuit///5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid///Pivot///Imazethapyr aqueous solution///Imazethapyr [ANSI:BSI:ISO]///CHEBI:82022///HSDB 6678///EPA Pesticide Chemical Code 128922///CL 263499///AC 263,499///DSSTox_CID_4287///5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid///DSSTox_RID_77356///DSSTox_GSID_24287///(RS)-5-Ethyl-2(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)nicotinic acid///5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carboxylic acid///(+-)-2-(4,5-Dihydro-4-methyl-4(1-methylethyl)-5-oxo-1H-imidazol-2yl)-5-ethyl-3-pyridinecarboxylic acid///2-(4,5-Dihydro-4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid///2-(4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid///3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-, (+-)-///3-Pyridinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-ethyl-///CAS-81335-77-5///3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-///AC1L1HNL///5-Ethyl-2- nicotinicacid///PS2039_SUPELCO///SCHEMBL18516///37923_RIEDEL///CHEMBL1903400///37923_FLUKA///XVOKUMIPKHGGTN-UHFFFAOYSA-N///Tox21_201339///Tox21_301012///101917-66-2 (ammonium-salt)///AKOS004910000///NCGC00168319-01///NCGC00168319-02///NCGC00254914-01///NCGC00258891-01///AK113521///AN-36336///DR001074///HE391251///KB-245845///LS-130916///FT-0630888///FT-0658779///ST24044703",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
[312,2.9655383,7313670,43.33,"('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')","[(53.079433441162109, 3341.616455078125), (56.9656982421875, 53346.46484375), (72.377433776855469, 3832.7275390625), (84.9603271484375, 16154.9580078125), (88.80120849609375, 4720.3662109375), (91.054817199707031, 96415.0546875), (95.04962158203125, 19622.3984375), (97.028587341308594, 6290.3349609375), (117.89051055908203, 3967.3076171875), (122.06003570556641, 16449.486328125), (135.03150939941406, 7077.47802734375), (149.0234375, 28379.525390625), (150.05487060546875, 65496.66796875), (162.0655517578125, 6652.94091796875), (163.07476806640625, 5536.4580078125), (178.0501708984375, 86132.1875), (188.08232116699219, 15593.76953125), (189.089599609375, 31502.365234375), (190.09872436523438, 4558.6953125), (196.06295776367188, 7839.7890625), (200.08319091796875, 4437.0458984375), (207.05525207519531, 5644.421875), (208.99943542480469, 5578.76123046875), (212.08210754394531, 20589.9609375), (213.08926391601562, 62141.8046875), (224.02102661132812, 8482.873046875), (224.04010009765625, 12390.83984375), (224.05819702148438, 13972.806640625), (226.0498046875, 23641.8046875), (226.09751892089844, 17039.662109375), (228.07737731933594, 7255.82080078125), (239.08181762695312, 30595.62890625), (240.11312866210938, 221932.171875), (241.08528137207031, 43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XVOKUMIPKHGGTN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.026337E-3,"XVOKUMIPKHGGTN-UHFFFAOYSA-N",144314,"CHEBI:82022","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82022","The 3H-tautomer of purine.///The 1H-tautomer of purine.///The 7H-tautomer of purine.///The 9H-tautomer of purine.","C15H19N3O3","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N",null,"C18865","http://www.genome.jp/dbget-bin/www_bget?C18865",null,null,"PURINE",289.1426415,"IMAZETHAPYR","InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N",0,1,0,54740,"http://pubchem.ncbi.nlm.nih.gov/compound/54740","chebi","IMAZETHAPYR///81335-77-5///Pursuit///5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid///Pivot///Imazethapyr aqueous solution///Imazethapyr [ANSI:BSI:ISO]///CHEBI:82022///HSDB 6678///EPA Pesticide Chemical Code 128922///CL 263499///AC 263,499///DSSTox_CID_4287///5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid///DSSTox_RID_77356///DSSTox_GSID_24287///(RS)-5-Ethyl-2(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)nicotinic acid///5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carboxylic acid///(+-)-2-(4,5-Dihydro-4-methyl-4(1-methylethyl)-5-oxo-1H-imidazol-2yl)-5-ethyl-3-pyridinecarboxylic acid///2-(4,5-Dihydro-4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid///2-(4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid///3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-, (+-)-///3-Pyridinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-ethyl-///CAS-81335-77-5///3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-///AC1L1HNL///5-Ethyl-2- nicotinicacid///PS2039_SUPELCO///SCHEMBL18516///37923_RIEDEL///CHEMBL1903400///37923_FLUKA///XVOKUMIPKHGGTN-UHFFFAOYSA-N///Tox21_201339///Tox21_301012///101917-66-2 (ammonium-salt)///AKOS004910000///NCGC00168319-01///NCGC00168319-02///NCGC00254914-01///NCGC00258891-01///AK113521///AN-36336///DR001074///HE391251///KB-245845///LS-130916///FT-0630888///FT-0658779///ST24044703",null,144314,"CHEBI:82022","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82022","The 3H-tautomer of purine.///The 1H-tautomer of purine.///The 7H-tautomer of purine.///The 9H-tautomer of purine.","C15H19N3O3","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N",null,"C18865","http://www.genome.jp/dbget-bin/www_bget?C18865",null,null,"PURINE",289.1426415,"IMAZETHAPYR","InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)","XVOKUMIPKHGGTN-UHFFFAOYSA-N",0,1,0,54740,"http://pubchem.ncbi.nlm.nih.gov/compound/54740","chebi","IMAZETHAPYR///81335-77-5///Pursuit///5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid///Pivot///Imazethapyr aqueous solution///Imazethapyr [ANSI:BSI:ISO]///CHEBI:82022///HSDB 6678///EPA Pesticide Chemical Code 128922///CL 263499///AC 263,499///DSSTox_CID_4287///5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid///DSSTox_RID_77356///DSSTox_GSID_24287///(RS)-5-Ethyl-2(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)nicotinic acid///5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carboxylic acid///(+-)-2-(4,5-Dihydro-4-methyl-4(1-methylethyl)-5-oxo-1H-imidazol-2yl)-5-ethyl-3-pyridinecarboxylic acid///2-(4,5-Dihydro-4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid///2-(4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid///3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-, (+-)-///3-Pyridinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-ethyl-///CAS-81335-77-5///3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-ethyl-///AC1L1HNL///5-Ethyl-2- nicotinicacid///PS2039_SUPELCO///SCHEMBL18516///37923_RIEDEL///CHEMBL1903400///37923_FLUKA///XVOKUMIPKHGGTN-UHFFFAOYSA-N///Tox21_201339///Tox21_301012///101917-66-2 (ammonium-salt)///AKOS004910000///NCGC00168319-01///NCGC00168319-02///NCGC00254914-01///NCGC00258891-01///AK113521///AN-36336///DR001074///HE391251///KB-245845///LS-130916///FT-0630888///FT-0658779///ST24044703",null,5179,"AN2","WaterND",-15343.56592,3683.818132,-4.165125794,0.005910538,"312.1726@7.89",0.044143916,7.89]
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-2.01510150677, 0.00054857990946]",0.000344107,"OXGGYEZTRLRHHP-UHFFFAOYSA-N",172175,"CHEBI:35589///CHEBI:17258///CHEBI:35588///CHEBI:35586","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35589///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17258///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35588///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35586","No description","C15H19N3O3","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",289.1426415,"Untitled","InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N",0,0,0,1044,"http://pubchem.ncbi.nlm.nih.gov/compound/1044","chebi///msmls///wikidata///metacyc///hmdb","Purine///9H-Purine///7H-Purine///120-73-0///Isopurine///1H-Purine///7H-Imidazo(4,5-d)pyrimidine///beta-Purine///Imidazo(4,5-d)pyrimidine///3,5,7-TRIAZAINDOLE///6H-Imidazo[4,5-d]pyrimidine///9H-Purine (VAN)///purin///purine-ring///Purine base///NSC 753///.beta.-Purine///3H-purine///6H-Imidazo(4,5-d)pyrimidine///1H-Purine (9CI)///X 128///UNII-W60KTZ3IZY///W60KTZ3IZY///{Imidazo[4,5-d]pyrimidine}///imidazopyrimidine///7H-Imidazol[4,5-d]pyrimidine///CHEBI:17258///pyrimidinoimidazole///{6H-Imidazo[4,5-d]pyrimidine}///KDCGOANMDULRCW-UHFFFAOYSA-N///{7H-Imidazo[4,} 5-d]pyrimidine///EINECS 204-421-2///MFCD00079221///AI3-50208///Imidazo[4,5-d]pyrimidine///51953-03-8///AC-907/25014050///3H-Imidazo(4,5-d)pyrimidine///7H-Imidazo[4,5-d]pyrimidine///3H-IMIDAZO[4,5-D]PYRIMIDINE///149297-77-8///3,7-Triazaindole///AC1L1ALN///bmse000454///SCHEMBL3157///ACMC-1C10Q///P55805_ALDRICH///P1655_SIGMA///CHEMBL302239///NSC753///SCHEMBL16858279///82580_FLUKA///CHEBI:35586///CHEBI:35588///CHEBI:35589///CTK0G9616///CTK4J5164///HMDB01366///7H-Imidazol[4,5-d]pyrimidine)///NSC-753///WLN: T56 BM DN FN HNJ///ZINC391913///ANW-17523///CI-279///SBB004288///ZINC00391913///AKOS006223506///AKOS015913555///AB03029///CS11899///MCULE-5098208325///QC-1484///AJ-21167///AK-46541///AN-43359///BR-46541///HE019832///HE301359///KB-80165///SC-09051///ST097427///ZB012117///AB0012579///DB-049810///KB-249886///LS-126410///4CH-007653///AM20080144///FT-0656827///LT03330124///P0541///ST24031575///3433-EP2269978A2///3433-EP2269985A2///3433-EP2269991A2///3433-EP2270008A1///3433-EP2270010A1///3433-EP2270015A1///3433-EP2270018A1///3433-EP2270505A1///3433-EP2272509A1///3433-EP2272517A1///3433-EP2272537A2///3433-EP2272813A2///3433-EP2272828A1///3433-EP2275395A2///3433-EP2275401A1///3433-EP2275411A2///3433-EP2275412A1///3433-EP2277876A1///3433-EP2279188A1///3433-EP2280000A1///3433-EP2280012A2///3433-EP2281563A1///3433-EP2281815A1///3433-EP2281818A1///3433-EP2281824A1///3433-EP2284150A2///3433-EP2284151A2///3433-EP2284152A2///3433-EP2284153A2///3433-EP2284155A2///3433-EP2284156A2///3433-EP2284157A1///3433-EP2284160A1///3433-EP2284164A2///3433-EP2284920A1///3433-EP2287140A2///3433-EP2287148A2///3433-EP2287150A2///3433-EP2289871A1///3433-EP2289890A1///3433-EP2289893A1///3433-EP2292586A2///3433-EP2292590A2///3433-EP2292593A2///3433-EP2292597A1///3433-EP2292604A2///3433-EP2292606A1///3433-EP2292614A1///3433-EP2292615A1///3433-EP2292617A1///3433-EP2292619A1///3433-EP2292630A1///3433-EP2295055A2///3433-EP2295416A2///3433-EP2295419A2///3433-EP2295429A1///3433-EP2295433A2///3433-EP2295441A2///3433-EP2295503A1///3433-EP2298732A1///3433-EP2298748A2///3433-EP2298755A1///3433-EP2298770A1///3433-EP2298780A1///3433-EP2301536A1///3433-EP2301538A1///3433-EP2301912A2///3433-EP2301913A1///3433-EP2301914A1///3433-EP2301916A2///3433-EP2301918A1///3433-EP2301928A1///3433-EP2301937A1///3433-EP2303883A1///3433-EP2305219A1///3433-EP2305250A1///3433-EP2305637A2///3433-EP2305640A2///3433-EP2305642A2///3433-EP2305643A1///3433-EP2305651A1///3433-EP2305668A1///3433-EP2305689A1///3433-EP2305808A1///3433-EP2308510A1///3433-EP2308562A2///3433-EP2308832A1///3433-EP2308833A2///3433-EP2308840A1///3433-EP2308848A1///3433-EP2308852A1///3433-EP2308854A1///3433-EP2308861A1///3433-EP2308863A1///3433-EP2311453A1///3433-EP2311455A1///3433-EP2311796A1///3433-EP2311797A1///3433-EP2311798A1///3433-EP2311799A1///3433-EP2311842A2///3433-EP2314588A1///3433-EP2314593A1///3433-EP2316452A1///3433-EP2316459A1///3433-EP2316470A2///3433-EP2316832A1///3433-EP2316833A1///3433-EP2316834A1///3433-EP2316974A1///3433-EP2371811A2///3433-EP2372804A1///3433-EP2374454A1///3433-EP2378585A1///3433-EP2380872A1///C15587///S-3174///72026-EP2308867A2///72026-EP2308870A2///103243-EP2301921A1///103243-EP2301926A1///138236-EP2292619A1///A804577///I14-4614///J-200113///1A6DB7C2-2EA6-42E1-B6EC-C3CC62C53D21///InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9///111055-93-7///273-25-6///273-26-7///915749-01-8",null,172175,"CHEBI:35589///CHEBI:17258///CHEBI:35588///CHEBI:35586","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35589///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17258///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35588///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35586","No description","C15H19N3O3","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",289.1426415,"Untitled","InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N",0,0,0,1044,"http://pubchem.ncbi.nlm.nih.gov/compound/1044","chebi///msmls///wikidata///metacyc///hmdb","Purine///9H-Purine///7H-Purine///120-73-0///Isopurine///1H-Purine///7H-Imidazo(4,5-d)pyrimidine///beta-Purine///Imidazo(4,5-d)pyrimidine///3,5,7-TRIAZAINDOLE///6H-Imidazo[4,5-d]pyrimidine///9H-Purine (VAN)///purin///purine-ring///Purine base///NSC 753///.beta.-Purine///3H-purine///6H-Imidazo(4,5-d)pyrimidine///1H-Purine (9CI)///X 128///UNII-W60KTZ3IZY///W60KTZ3IZY///{Imidazo[4,5-d]pyrimidine}///imidazopyrimidine///7H-Imidazol[4,5-d]pyrimidine///CHEBI:17258///pyrimidinoimidazole///{6H-Imidazo[4,5-d]pyrimidine}///KDCGOANMDULRCW-UHFFFAOYSA-N///{7H-Imidazo[4,} 5-d]pyrimidine///EINECS 204-421-2///MFCD00079221///AI3-50208///Imidazo[4,5-d]pyrimidine///51953-03-8///AC-907/25014050///3H-Imidazo(4,5-d)pyrimidine///7H-Imidazo[4,5-d]pyrimidine///3H-IMIDAZO[4,5-D]PYRIMIDINE///149297-77-8///3,7-Triazaindole///AC1L1ALN///bmse000454///SCHEMBL3157///ACMC-1C10Q///P55805_ALDRICH///P1655_SIGMA///CHEMBL302239///NSC753///SCHEMBL16858279///82580_FLUKA///CHEBI:35586///CHEBI:35588///CHEBI:35589///CTK0G9616///CTK4J5164///HMDB01366///7H-Imidazol[4,5-d]pyrimidine)///NSC-753///WLN: T56 BM DN FN HNJ///ZINC391913///ANW-17523///CI-279///SBB004288///ZINC00391913///AKOS006223506///AKOS015913555///AB03029///CS11899///MCULE-5098208325///QC-1484///AJ-21167///AK-46541///AN-43359///BR-46541///HE019832///HE301359///KB-80165///SC-09051///ST097427///ZB012117///AB0012579///DB-049810///KB-249886///LS-126410///4CH-007653///AM20080144///FT-0656827///LT03330124///P0541///ST24031575///3433-EP2269978A2///3433-EP2269985A2///3433-EP2269991A2///3433-EP2270008A1///3433-EP2270010A1///3433-EP2270015A1///3433-EP2270018A1///3433-EP2270505A1///3433-EP2272509A1///3433-EP2272517A1///3433-EP2272537A2///3433-EP2272813A2///3433-EP2272828A1///3433-EP2275395A2///3433-EP2275401A1///3433-EP2275411A2///3433-EP2275412A1///3433-EP2277876A1///3433-EP2279188A1///3433-EP2280000A1///3433-EP2280012A2///3433-EP2281563A1///3433-EP2281815A1///3433-EP2281818A1///3433-EP2281824A1///3433-EP2284150A2///3433-EP2284151A2///3433-EP2284152A2///3433-EP2284153A2///3433-EP2284155A2///3433-EP2284156A2///3433-EP2284157A1///3433-EP2284160A1///3433-EP2284164A2///3433-EP2284920A1///3433-EP2287140A2///3433-EP2287148A2///3433-EP2287150A2///3433-EP2289871A1///3433-EP2289890A1///3433-EP2289893A1///3433-EP2292586A2///3433-EP2292590A2///3433-EP2292593A2///3433-EP2292597A1///3433-EP2292604A2///3433-EP2292606A1///3433-EP2292614A1///3433-EP2292615A1///3433-EP2292617A1///3433-EP2292619A1///3433-EP2292630A1///3433-EP2295055A2///3433-EP2295416A2///3433-EP2295419A2///3433-EP2295429A1///3433-EP2295433A2///3433-EP2295441A2///3433-EP2295503A1///3433-EP2298732A1///3433-EP2298748A2///3433-EP2298755A1///3433-EP2298770A1///3433-EP2298780A1///3433-EP2301536A1///3433-EP2301538A1///3433-EP2301912A2///3433-EP2301913A1///3433-EP2301914A1///3433-EP2301916A2///3433-EP2301918A1///3433-EP2301928A1///3433-EP2301937A1///3433-EP2303883A1///3433-EP2305219A1///3433-EP2305250A1///3433-EP2305637A2///3433-EP2305640A2///3433-EP2305642A2///3433-EP2305643A1///3433-EP2305651A1///3433-EP2305668A1///3433-EP2305689A1///3433-EP2305808A1///3433-EP2308510A1///3433-EP2308562A2///3433-EP2308832A1///3433-EP2308833A2///3433-EP2308840A1///3433-EP2308848A1///3433-EP2308852A1///3433-EP2308854A1///3433-EP2308861A1///3433-EP2308863A1///3433-EP2311453A1///3433-EP2311455A1///3433-EP2311796A1///3433-EP2311797A1///3433-EP2311798A1///3433-EP2311799A1///3433-EP2311842A2///3433-EP2314588A1///3433-EP2314593A1///3433-EP2316452A1///3433-EP2316459A1///3433-EP2316470A2///3433-EP2316832A1///3433-EP2316833A1///3433-EP2316834A1///3433-EP2316974A1///3433-EP2371811A2///3433-EP2372804A1///3433-EP2374454A1///3433-EP2378585A1///3433-EP2380872A1///C15587///S-3174///72026-EP2308867A2///72026-EP2308870A2///103243-EP2301921A1///103243-EP2301926A1///138236-EP2292619A1///A804577///I14-4614///J-200113///1A6DB7C2-2EA6-42E1-B6EC-C3CC62C53D21///InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9///111055-93-7///273-25-6///273-26-7///915749-01-8",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
[312,2.9655383,7313670,43.33,"('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')","[(53.079433441162109, 3341.616455078125), (56.9656982421875, 53346.46484375), (72.377433776855469, 3832.7275390625), (84.9603271484375, 16154.9580078125), (88.80120849609375, 4720.3662109375), (91.054817199707031, 96415.0546875), (95.04962158203125, 19622.3984375), (97.028587341308594, 6290.3349609375), (117.89051055908203, 3967.3076171875), (122.06003570556641, 16449.486328125), (135.03150939941406, 7077.47802734375), (149.0234375, 28379.525390625), (150.05487060546875, 65496.66796875), (162.0655517578125, 6652.94091796875), (163.07476806640625, 5536.4580078125), (178.0501708984375, 86132.1875), (188.08232116699219, 15593.76953125), (189.089599609375, 31502.365234375), (190.09872436523438, 4558.6953125), (196.06295776367188, 7839.7890625), (200.08319091796875, 4437.0458984375), (207.05525207519531, 5644.421875), (208.99943542480469, 5578.76123046875), (212.08210754394531, 20589.9609375), (213.08926391601562, 62141.8046875), (224.02102661132812, 8482.873046875), (224.04010009765625, 12390.83984375), (224.05819702148438, 13972.806640625), (226.0498046875, 23641.8046875), (226.09751892089844, 17039.662109375), (228.07737731933594, 7255.82080078125), (239.08181762695312, 30595.62890625), (240.11312866210938, 221932.171875), (241.08528137207031, 43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OXGGYEZTRLRHHP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000344107,"OXGGYEZTRLRHHP-UHFFFAOYSA-N",172175,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","No description","C15H19N3O3",{"$nulls":3},"InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",289.1426415,"Untitled","InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N",0,0,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,172175,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","No description","C15H19N3O3",{"$nulls":3},"InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",289.1426415,"Untitled","InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N",0,0,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
[312,2.9655383,7313670,43.33,"('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')","[(53.079433441162109, 3341.616455078125), (56.9656982421875, 53346.46484375), (72.377433776855469, 3832.7275390625), (84.9603271484375, 16154.9580078125), (88.80120849609375, 4720.3662109375), (91.054817199707031, 96415.0546875), (95.04962158203125, 19622.3984375), (97.028587341308594, 6290.3349609375), (117.89051055908203, 3967.3076171875), (122.06003570556641, 16449.486328125), (135.03150939941406, 7077.47802734375), (149.0234375, 28379.525390625), (150.05487060546875, 65496.66796875), (162.0655517578125, 6652.94091796875), (163.07476806640625, 5536.4580078125), (178.0501708984375, 86132.1875), (188.08232116699219, 15593.76953125), (189.089599609375, 31502.365234375), (190.09872436523438, 4558.6953125), (196.06295776367188, 7839.7890625), (200.08319091796875, 4437.0458984375), (207.05525207519531, 5644.421875), (208.99943542480469, 5578.76123046875), (212.08210754394531, 20589.9609375), (213.08926391601562, 62141.8046875), (224.02102661132812, 8482.873046875), (224.04010009765625, 12390.83984375), (224.05819702148438, 13972.806640625), (226.0498046875, 23641.8046875), (226.09751892089844, 17039.662109375), (228.07737731933594, 7255.82080078125), (239.08181762695312, 30595.62890625), (240.11312866210938, 221932.171875), (241.08528137207031, 43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OXGGYEZTRLRHHP-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000344107,"OXGGYEZTRLRHHP-UHFFFAOYSA-N",172175,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","No description","C15H19N3O3",{"$nulls":3},"InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},289.1426415,"Untitled","InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N",0,0,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,172175,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","No description","C15H19N3O3",{"$nulls":3},"InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},289.1426415,"Untitled","InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N","InChI=1S/C15H19N3O3/c1-9(19)18-7-6-15(2)11-8-10(21-14(20)16-3)4-5-12(11)17-13(15)18/h4-5,8,13,17H,6-7H2,1-3H3,(H,16,20)","OXGGYEZTRLRHHP-UHFFFAOYSA-N",0,0,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,5179,"AN2","WaterND",-15343.56592,3683.818132,-4.165125794,0.005910538,"312.1726@7.89",0.044143916,7.89]
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butylamine///(2R,4S)-2-[(1R)-1-amino-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid///6-aminopenicilloyl-butylamine///CHEBI:55475",null,28983,"CHEBI:55475","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55475","An amide formed between 6-aminopenicillin and butylamine.","C12H23N3O3S",{"$nulls":3},"InChI=1S/C12H23N3O3S/c1-4-5-6-14-9(16)7(13)10-15-8(11(17)18)12(2,3)19-10/h7-8,10,15H,4-6,13H2,1-3H3,(H,14,16)(H,17,18)/t7-,8+,10-/m1/s1","FJEOKGAUBIDOBJ-KHQFGBGNSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",null,null,"CPD0-1378",289.1460126,"6APA-butylamine","InChI=1S/C12H23N3O3S/c1-4-5-6-14-9(16)7(13)10-15-8(11(17)18)12(2,3)19-10/h7-8,10,15H,4-6,13H2,1-3H3,(H,14,16)(H,17,18)","FJEOKGAUBIDOBJ-UHFFFAOYSA-N","InChI=1S/C12H23N3O3S/c1-4-5-6-14-9(16)7(13)10-15-8(11(17)18)12(2,3)19-10/h7-8,10,15H,4-6,13H2,1-3H3,(H,14,16)(H,17,18)/t7-,8+,10-/m1/s1","FJEOKGAUBIDOBJ-KHQFGBGNSA-N",0,1,0,44602456,"http://pubchem.ncbi.nlm.nih.gov/compound/44602456","chebi","6APA-butylamine///6APA-BA///6-aminopenicilloyl butylamine///(2R,4S)-2-[(1R)-1-amino-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid///6-aminopenicilloyl-butylamine///CHEBI:55475",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
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butylamine///(2R,4S)-2-[(1R)-1-amino-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid///6-aminopenicilloyl-butylamine///CHEBI:55475",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
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butylamine///(2R,4S)-2-[(1R)-1-amino-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid///6-aminopenicilloyl-butylamine///CHEBI:55475",null,28983,"CHEBI:55475","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55475","An amide formed between 6-aminopenicillin and butylamine.","C12H23N3O3S",{"$nulls":3},"InChI=1S/C12H23N3O3S/c1-4-5-6-14-9(16)7(13)10-15-8(11(17)18)12(2,3)19-10/h7-8,10,15H,4-6,13H2,1-3H3,(H,14,16)(H,17,18)/t7-,8+,10-/m1/s1","FJEOKGAUBIDOBJ-KHQFGBGNSA-N",{"$nulls":5},"CPD0-1075",289.1460126,"6APA-butylamine","InChI=1S/C12H23N3O3S/c1-4-5-6-14-9(16)7(13)10-15-8(11(17)18)12(2,3)19-10/h7-8,10,15H,4-6,13H2,1-3H3,(H,14,16)(H,17,18)","FJEOKGAUBIDOBJ-UHFFFAOYSA-N","InChI=1S/C12H23N3O3S/c1-4-5-6-14-9(16)7(13)10-15-8(11(17)18)12(2,3)19-10/h7-8,10,15H,4-6,13H2,1-3H3,(H,14,16)(H,17,18)/t7-,8+,10-/m1/s1","FJEOKGAUBIDOBJ-KHQFGBGNSA-N",0,1,0,44602456,"http://pubchem.ncbi.nlm.nih.gov/compound/44602456","chebi","6APA-butylamine///6APA-BA///6-aminopenicilloyl butylamine///(2R,4S)-2-[(1R)-1-amino-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid///6-aminopenicilloyl-butylamine///CHEBI:55475",null,5179,"AN2","WaterND",-15343.56592,3683.818132,-4.165125794,0.005910538,"312.1726@7.89",0.044143916,7.89]
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A fungicide developed mainly for the control of rice blast (Magnaporthe grisea), it has also been found to be effective against fungal diseases in soya beans and tomatoes.","C17H20FNO2",{"$nulls":3},"InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},289.1478071,"SCHEMBL164293","InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N","InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N",0,1,0,11629002,"http://pubchem.ncbi.nlm.nih.gov/compound/11629002","chebi","SCHEMBL164293///CHEBI:83266///AF-02",null,71504,"CHEBI:83266","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83266","A member of the class of quinolines that is quinoline which is substituted at positions 2 and 3 by methyl groups and at positions 4, 6, and 8 by acetoxy, tert-butyl, and fluorine, respectively. A fungicide developed mainly for the control of rice blast (Magnaporthe grisea), it has also been found to be effective against fungal diseases in soya beans and tomatoes.","C17H20FNO2",{"$nulls":3},"InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},289.1478071,"SCHEMBL164293","InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N","InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N",0,1,0,11629002,"http://pubchem.ncbi.nlm.nih.gov/compound/11629002","chebi","SCHEMBL164293///CHEBI:83266///AF-02",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
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A fungicide developed mainly for the control of rice blast (Magnaporthe grisea), it has also been found to be effective against fungal diseases in soya beans and tomatoes.","C17H20FNO2",{"$nulls":3},"InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},289.1478071,"SCHEMBL164293","InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N","InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N",0,1,0,11629002,"http://pubchem.ncbi.nlm.nih.gov/compound/11629002","chebi","SCHEMBL164293///CHEBI:83266///AF-02",null,71504,"CHEBI:83266","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83266","A member of the class of quinolines that is quinoline which is substituted at positions 2 and 3 by methyl groups and at positions 4, 6, and 8 by acetoxy, tert-butyl, and fluorine, respectively. A fungicide developed mainly for the control of rice blast (Magnaporthe grisea), it has also been found to be effective against fungal diseases in soya beans and tomatoes.","C17H20FNO2",{"$nulls":3},"InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},289.1478071,"SCHEMBL164293","InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N","InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N",0,1,0,11629002,"http://pubchem.ncbi.nlm.nih.gov/compound/11629002","chebi","SCHEMBL164293///CHEBI:83266///AF-02",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
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A fungicide developed mainly for the control of rice blast (Magnaporthe grisea), it has also been found to be effective against fungal diseases in soya beans and tomatoes.","C17H20FNO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",289.1478071,"SCHEMBL164293","InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N","InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N",0,1,0,11629002,"http://pubchem.ncbi.nlm.nih.gov/compound/11629002","chebi","SCHEMBL164293///CHEBI:83266///AF-02",null,71504,"CHEBI:83266","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83266","A member of the class of quinolines that is quinoline which is substituted at positions 2 and 3 by methyl groups and at positions 4, 6, and 8 by acetoxy, tert-butyl, and fluorine, respectively. A fungicide developed mainly for the control of rice blast (Magnaporthe grisea), it has also been found to be effective against fungal diseases in soya beans and tomatoes.","C17H20FNO2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",289.1478071,"SCHEMBL164293","InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N","InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3","LWLJEQHTPVPKSJ-UHFFFAOYSA-N",0,1,0,11629002,"http://pubchem.ncbi.nlm.nih.gov/compound/11629002","chebi","SCHEMBL164293///CHEBI:83266///AF-02",null,5179,"AN2","WaterND",-15343.56592,3683.818132,-4.165125794,0.005910538,"312.1726@7.89",0.044143916,7.89]
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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_CHWUVOOXHXXCEK-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.65E-3,"d":"1.65E-03"},"CHWUVOOXHXXCEK-UHFFFAOYSA-N",194148,"CHEBI:45389","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45389","No description","C30H25ClO8","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C30H25ClO8/c1-12-7-14(37-4)10-18(38-5)20(12)15-11-19(39-6)26(31)23-21(15)27(34)24-25(29(23)36)30(2,3)16-8-13(32)9-17(33)22(16)28(24)35/h7-11,32-33H,1-6H3","CHWUVOOXHXXCEK-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",548.1237954,"Untitled","InChI=1S/C30H25ClO8/c1-12-7-14(37-4)10-18(38-5)20(12)15-11-19(39-6)26(31)23-21(15)27(34)24-25(29(23)36)30(2,3)16-8-13(32)9-17(33)22(16)28(24)35/h7-11,32-33H,1-6H3","CHWUVOOXHXXCEK-UHFFFAOYSA-N","InChI=1S/C30H25ClO8/c1-12-7-14(37-4)10-18(38-5)20(12)15-11-19(39-6)26(31)23-21(15)27(34)24-25(29(23)36)30(2,3)16-8-13(32)9-17(33)22(16)28(24)35/h7-11,32-33H,1-6H3","CHWUVOOXHXXCEK-UHFFFAOYSA-N",0,0,0,114705,"http://pubchem.ncbi.nlm.nih.gov/compound/114705","chebi","(R)-Styrene oxide///R-Phenyloxirane///(R)-Phenyloxirane///(R)-(+)-Styrene oxide///20780-53-4///R-STYRENE 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description","C30H25ClO8","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C30H25ClO8/c1-12-7-14(37-4)10-18(38-5)20(12)15-11-19(39-6)26(31)23-21(15)27(34)24-25(29(23)36)30(2,3)16-8-13(32)9-17(33)22(16)28(24)35/h7-11,32-33H,1-6H3","CHWUVOOXHXXCEK-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",548.1237954,"Untitled","InChI=1S/C30H25ClO8/c1-12-7-14(37-4)10-18(38-5)20(12)15-11-19(39-6)26(31)23-21(15)27(34)24-25(29(23)36)30(2,3)16-8-13(32)9-17(33)22(16)28(24)35/h7-11,32-33H,1-6H3","CHWUVOOXHXXCEK-UHFFFAOYSA-N","InChI=1S/C30H25ClO8/c1-12-7-14(37-4)10-18(38-5)20(12)15-11-19(39-6)26(31)23-21(15)27(34)24-25(29(23)36)30(2,3)16-8-13(32)9-17(33)22(16)28(24)35/h7-11,32-33H,1-6H3","CHWUVOOXHXXCEK-UHFFFAOYSA-N",0,0,0,114705,"http://pubchem.ncbi.nlm.nih.gov/compound/114705","chebi","(R)-Styrene oxide///R-Phenyloxirane///(R)-Phenyloxirane///(R)-(+)-Styrene oxide///20780-53-4///R-STYRENE 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description","C30H25ClO8",{"$nulls":3},"InChI=1S/C30H25ClO8/c1-12-7-19(38-5)25(31)29(39-6)20(12)15-10-14(37-4)11-16-21(15)27(35)23-24(26(16)34)30(2,3)17-8-13(32)9-18(33)22(17)28(23)36/h7-11,32-33H,1-6H3","GBLRWZSSBFOWTF-UHFFFAOYSA-N",{"$nulls":6},548.1237954,"Untitled","InChI=1S/C30H25ClO8/c1-12-7-19(38-5)25(31)29(39-6)20(12)15-10-14(37-4)11-16-21(15)27(35)23-24(26(16)34)30(2,3)17-8-13(32)9-18(33)22(17)28(23)36/h7-11,32-33H,1-6H3","GBLRWZSSBFOWTF-UHFFFAOYSA-N","InChI=1S/C30H25ClO8/c1-12-7-19(38-5)25(31)29(39-6)20(12)15-10-14(37-4)11-16-21(15)27(35)23-24(26(16)34)30(2,3)17-8-13(32)9-18(33)22(17)28(23)36/h7-11,32-33H,1-6H3","GBLRWZSSBFOWTF-UHFFFAOYSA-N",0,0,0,114705,"http://pubchem.ncbi.nlm.nih.gov/compound/114705","chebi","(R)-Styrene oxide///R-Phenyloxirane///(R)-Phenyloxirane///(R)-(+)-Styrene oxide///20780-53-4///R-STYRENE OXIDE///(R)-(Epoxyethyl)benzene///(R)-2-phenyloxirane///(R)-Phenylethylene oxide///(2R)-2-phenyloxirane///Benzene, (epoxyethyl)-, (R)-///(R)-1,2-Epoxyethylbenzene///Oxirane, phenyl-, (2R)-///CCRIS 4093///CHEBI:45389///AWMVMTVKBNGEAK-QMMMGPOBSA-N///(R)-Styreneoxide///RSO///(R)-2-PHENYL-OXIRANE///2-Phenyloxirane #///PubChem5831///AC1L3FTN///(R)-(+)-Phenyloxirane///R)-(+)-Styrene Oxide///UNII-0HB27D5MRW///AC1Q70HK///0HB27D5MRW///MLS001066357///540099_ALDRICH///SCHEMBL1943997///CHEMBL1235743///78880_FLUKA///CTK3J3541///HMS2231G06///ZINC901251///ACT02372///ANW-24218///AR-1L3136///CP-525///OR5172///ZINC00901251///AKOS015900618///DB04499///RP08771///AK-79212///CJ-04533///HE000378///HE116174///KB-63306///LS-30064///LS-30065///SMR000471848///ZB015256///ST2408153///TL8001717///S0516///J-502525///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-QMMMGPOBSA-N",null,194237,"CHEBI:45389","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45389","No description","C30H25ClO8",{"$nulls":3},"InChI=1S/C30H25ClO8/c1-12-7-19(38-5)25(31)29(39-6)20(12)15-10-14(37-4)11-16-21(15)27(35)23-24(26(16)34)30(2,3)17-8-13(32)9-18(33)22(17)28(23)36/h7-11,32-33H,1-6H3","GBLRWZSSBFOWTF-UHFFFAOYSA-N",{"$nulls":6},548.1237954,"Untitled","InChI=1S/C30H25ClO8/c1-12-7-19(38-5)25(31)29(39-6)20(12)15-10-14(37-4)11-16-21(15)27(35)23-24(26(16)34)30(2,3)17-8-13(32)9-18(33)22(17)28(23)36/h7-11,32-33H,1-6H3","GBLRWZSSBFOWTF-UHFFFAOYSA-N","InChI=1S/C30H25ClO8/c1-12-7-19(38-5)25(31)29(39-6)20(12)15-10-14(37-4)11-16-21(15)27(35)23-24(26(16)34)30(2,3)17-8-13(32)9-18(33)22(17)28(23)36/h7-11,32-33H,1-6H3","GBLRWZSSBFOWTF-UHFFFAOYSA-N",0,0,0,114705,"http://pubchem.ncbi.nlm.nih.gov/compound/114705","chebi","(R)-Styrene oxide///R-Phenyloxirane///(R)-Phenyloxirane///(R)-(+)-Styrene oxide///20780-53-4///R-STYRENE OXIDE///(R)-(Epoxyethyl)benzene///(R)-2-phenyloxirane///(R)-Phenylethylene oxide///(2R)-2-phenyloxirane///Benzene, (epoxyethyl)-, (R)-///(R)-1,2-Epoxyethylbenzene///Oxirane, phenyl-, (2R)-///CCRIS 4093///CHEBI:45389///AWMVMTVKBNGEAK-QMMMGPOBSA-N///(R)-Styreneoxide///RSO///(R)-2-PHENYL-OXIRANE///2-Phenyloxirane #///PubChem5831///AC1L3FTN///(R)-(+)-Phenyloxirane///R)-(+)-Styrene Oxide///UNII-0HB27D5MRW///AC1Q70HK///0HB27D5MRW///MLS001066357///540099_ALDRICH///SCHEMBL1943997///CHEMBL1235743///78880_FLUKA///CTK3J3541///HMS2231G06///ZINC901251///ACT02372///ANW-24218///AR-1L3136///CP-525///OR5172///ZINC00901251///AKOS015900618///DB04499///RP08771///AK-79212///CJ-04533///HE000378///HE116174///KB-63306///LS-30064///LS-30065///SMR000471848///ZB015256///ST2408153///TL8001717///S0516///J-502525///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-QMMMGPOBSA-N",null,6133,"AN2","WaterND",-35397.16992,5788.208333,-6.115393207,0.000872584,"549.1423@4.20",0.014536989,4.2]
[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_ABNJCNGVZLNFJI-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000159313,"ABNJCNGVZLNFJI-UHFFFAOYSA-N",177044,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","No description","C29H24O11","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C29H24O11/c1-9-4-11-12(24-19(9)14(30)6-17(38-24)28(3)26(39-28)16-8-36-16)5-13-20(22(11)33)25(35)29(27(40-29)23(13)34)18-7-15(31)21(32)10(2)37-18/h4-6,10,16,18,21,26-27,32-33H,7-8H2,1-3H3","ABNJCNGVZLNFJI-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",548.1318616,"Untitled","InChI=1S/C29H24O11/c1-9-4-11-12(24-19(9)14(30)6-17(38-24)28(3)26(39-28)16-8-36-16)5-13-20(22(11)33)25(35)29(27(40-29)23(13)34)18-7-15(31)21(32)10(2)37-18/h4-6,10,16,18,21,26-27,32-33H,7-8H2,1-3H3","ABNJCNGVZLNFJI-UHFFFAOYSA-N","InChI=1S/C29H24O11/c1-9-4-11-12(24-19(9)14(30)6-17(38-24)28(3)26(39-28)16-8-36-16)5-13-20(22(11)33)25(35)29(27(40-29)23(13)34)18-7-15(31)21(32)10(2)37-18/h4-6,10,16,18,21,26-27,32-33H,7-8H2,1-3H3","ABNJCNGVZLNFJI-UHFFFAOYSA-N",0,0,0,7410,"http://pubchem.ncbi.nlm.nih.gov/compound/7410","chebi///wikidata///metacyc///hmdb","ACETOPHENONE///1-Phenylethanone///Methyl phenyl ketone///98-86-2///Acetylbenzene///Ethanone, 1-phenyl-///Phenyl methyl ketone///Acetophenon///Hypnone///Benzoyl methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,177044,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","No description","C29H24O11","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C29H24O11/c1-9-4-11-12(24-19(9)14(30)6-17(38-24)28(3)26(39-28)16-8-36-16)5-13-20(22(11)33)25(35)29(27(40-29)23(13)34)18-7-15(31)21(32)10(2)37-18/h4-6,10,16,18,21,26-27,32-33H,7-8H2,1-3H3","ABNJCNGVZLNFJI-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",548.1318616,"Untitled","InChI=1S/C29H24O11/c1-9-4-11-12(24-19(9)14(30)6-17(38-24)28(3)26(39-28)16-8-36-16)5-13-20(22(11)33)25(35)29(27(40-29)23(13)34)18-7-15(31)21(32)10(2)37-18/h4-6,10,16,18,21,26-27,32-33H,7-8H2,1-3H3","ABNJCNGVZLNFJI-UHFFFAOYSA-N","InChI=1S/C29H24O11/c1-9-4-11-12(24-19(9)14(30)6-17(38-24)28(3)26(39-28)16-8-36-16)5-13-20(22(11)33)25(35)29(27(40-29)23(13)34)18-7-15(31)21(32)10(2)37-18/h4-6,10,16,18,21,26-27,32-33H,7-8H2,1-3H3","ABNJCNGVZLNFJI-UHFFFAOYSA-N",0,0,0,7410,"http://pubchem.ncbi.nlm.nih.gov/compound/7410","chebi///wikidata///metacyc///hmdb","ACETOPHENONE///1-Phenylethanone///Methyl phenyl ketone///98-86-2///Acetylbenzene///Ethanone, 1-phenyl-///Phenyl methyl ketone///Acetophenon///Hypnone///Benzoyl methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,6133,"AN2","WaterND",-35397.16992,5788.208333,-6.115393207,0.000872584,"549.1423@4.20",0.014536989,4.2]
[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_5_MXOBHOLDACULIR-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.5e-05,"d":"7.50E-05"},"MXOBHOLDACULIR-UHFFFAOYSA-N",65098,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","A methyl ketone that is acetone in which one of the hydrogens of the methyl group has been replaced by a phenyl group.","C8H8O","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",120.0575149,"ACETOPHENONE","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",0,1,0,7410,"http://pubchem.ncbi.nlm.nih.gov/compound/7410","chebi///wikidata///metacyc///hmdb","ACETOPHENONE///1-Phenylethanone///Methyl phenyl ketone///98-86-2///Acetylbenzene///Ethanone, 1-phenyl-///Phenyl methyl ketone///Acetophenon///Hypnone///Benzoyl methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,65098,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","A methyl ketone that is acetone in which one of the hydrogens of the methyl group has been replaced by a phenyl group.","C8H8O","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",120.0575149,"ACETOPHENONE","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",0,1,0,7410,"http://pubchem.ncbi.nlm.nih.gov/compound/7410","chebi///wikidata///metacyc///hmdb","ACETOPHENONE///1-Phenylethanone///Methyl phenyl ketone///98-86-2///Acetylbenzene///Ethanone, 1-phenyl-///Phenyl methyl ketone///Acetophenon///Hypnone///Benzoyl methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,6133,"AN2","WaterND",-35397.16992,5788.208333,-6.115393207,0.000872584,"549.1423@4.20",0.014536989,4.2]
[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-JANNVIMPSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000177,"d":"1.77E-04"},"CEQVCLWWGAYCPR-JANNVIMPSA-N",14858,"CHEBI:81459","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81459","The (S)-enantiomer of styrene oxide.","C16H27N3O13P2","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"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-/m1/s1","CEQVCLWWGAYCPR-JANNVIMPSA-N",null,"C18030","http://www.genome.jp/dbget-bin/www_bget?C18030",null,null,"CPD-13773",531.1019112,"dTDP-(3-amino-2,3,6-trideoxy-alpha-D-arabino-hexopyranosyl) ester","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-/m1/s1","CEQVCLWWGAYCPR-JANNVIMPSA-N",0,1,0,46174036,"http://pubchem.ncbi.nlm.nih.gov/compound/46174036","chebi","dTDP-(3-amino-2,3,6-trideoxy-alpha-D-arabino-hexopyranosyl) ester///dTDP-2,6-dideoxy-D-kanosamine///CHEBI:81459///C18030",null,14858,"CHEBI:81459","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81459","The (S)-enantiomer of styrene oxide.","C16H27N3O13P2","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"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-/m1/s1","CEQVCLWWGAYCPR-JANNVIMPSA-N",null,"C18030","http://www.genome.jp/dbget-bin/www_bget?C18030",null,null,"CPD-13773",531.1019112,"dTDP-(3-amino-2,3,6-trideoxy-alpha-D-arabino-hexopyranosyl) ester","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-/m1/s1","CEQVCLWWGAYCPR-JANNVIMPSA-N",0,1,0,46174036,"http://pubchem.ncbi.nlm.nih.gov/compound/46174036","chebi","dTDP-(3-amino-2,3,6-trideoxy-alpha-D-arabino-hexopyranosyl) ester///dTDP-2,6-dideoxy-D-kanosamine///CHEBI:81459///C18030",null,6133,"AN2","WaterND",-35397.16992,5788.208333,-6.115393207,0.000872584,"549.1423@4.20",0.014536989,4.2]
[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-KUJJACLUSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000177,"d":"1.77E-04"},"CEQVCLWWGAYCPR-KUJJACLUSA-N",14854,"CHEBI:81495","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81495","The (S)-enantiomer of styrene oxide.","C16H27N3O13P2","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"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-KUJJACLUSA-N",null,"C18092","http://www.genome.jp/dbget-bin/www_bget?C18092",null,null,"CPD-11909",531.1019112,"dTDP-3-amino-2,3,6-trideoxy-L-allose","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-KUJJACLUSA-N",0,1,0,45479250,"http://pubchem.ncbi.nlm.nih.gov/compound/45479250","chebi///metacyc","dTDP-3-amino-2,3,6-trideoxy-L-allose///dTDP-L-ristosamine///dTDP-3-amino-2,3,6-trideoxy-L-ribo-hexose///CHEBI:81495///C18092",null,14854,"CHEBI:81495","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81495","The (S)-enantiomer of styrene oxide.","C16H27N3O13P2","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"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-KUJJACLUSA-N",null,"C18092","http://www.genome.jp/dbget-bin/www_bget?C18092",null,null,"CPD-11909",531.1019112,"dTDP-3-amino-2,3,6-trideoxy-L-allose","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-KUJJACLUSA-N",0,1,0,45479250,"http://pubchem.ncbi.nlm.nih.gov/compound/45479250","chebi///metacyc","dTDP-3-amino-2,3,6-trideoxy-L-allose///dTDP-L-ristosamine///dTDP-3-amino-2,3,6-trideoxy-L-ribo-hexose///CHEBI:81495///C18092",null,6133,"AN2","WaterND",-35397.16992,5788.208333,-6.115393207,0.000872584,"549.1423@4.20",0.014536989,4.2]
[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_MXOBHOLDACULIR-YIQYKESKSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.87e-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","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"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",531.1019112,"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","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"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",531.1019112,"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,"AN2","WaterND",-35397.16992,5788.208333,-6.115393207,0.000872584,"549.1423@4.20",0.014536989,4.2]
[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-WLKQUUANSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.772E-4,"CEQVCLWWGAYCPR-WLKQUUANSA-N",14833,"CHEBI:28617","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28617","A tolualdehyde compound with the methyl substituent at the 4-position.","C16H27N3O13P2","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"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-/m1/s1","CEQVCLWWGAYCPR-WLKQUUANSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758",null,null,"CPD-15731",531.1019112,"dTDP-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-/m1/s1","CEQVCLWWGAYCPR-WLKQUUANSA-N",0,1,0,90658863,"http://pubchem.ncbi.nlm.nih.gov/compound/90658863","metacyc","dTDP-L-daunosamine///dTDP-daunosamine",null,14833,"CHEBI:28617","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28617","A tolualdehyde compound with the methyl substituent at the 4-position.","C16H27N3O13P2","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"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-/m1/s1","CEQVCLWWGAYCPR-WLKQUUANSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758",null,null,"CPD-15731",531.1019112,"dTDP-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-/m1/s1","CEQVCLWWGAYCPR-WLKQUUANSA-N",0,1,0,90658863,"http://pubchem.ncbi.nlm.nih.gov/compound/90658863","metacyc","dTDP-L-daunosamine///dTDP-daunosamine",null,6133,"AN2","WaterND",-35397.16992,5788.208333,-6.115393207,0.000872584,"549.1423@4.20",0.014536989,4.2]
[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_MXOBHOLDACULIR-YSYAIHBFSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.87e-05,"d":"6.87E-05"},"MXOBHOLDACULIR-YSYAIHBFSA-N",78183,"CHEBI:28375","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28375","A dTDP-sugar having 3-amino-3,4,6-trideoxy-D-glucose as the sugar component.","C16H27N3O13P2","HMDB38997","http://www.hmdb.ca/metabolites/HMDB38997",null,"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-YSYAIHBFSA-N",{"$nulls":3},"LMFA05000672","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000672",null,531.1019112,"thymidine 5'-[3-(3-amino-3,4,6-trideoxy-D-glucopyranosyl) dihydrogen diphosphate]","InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)","MXOBHOLDACULIR-UHFFFAOYSA-N","InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,15?/m1/s1","MXOBHOLDACULIR-YSYAIHBFSA-N",0,1,0,443499,"http://pubchem.ncbi.nlm.nih.gov/compound/443499","chebi","thymidine 5'-[3-(3-amino-3,4,6-trideoxy-D-glucopyranosyl) dihydrogen diphosphate]///dTDP-3-amino-3,4,6-trideoxy-D-glucose///AC1L9ES5///CHEBI:28375///[(3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate",null,78183,"CHEBI:28375","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28375","A dTDP-sugar having 3-amino-3,4,6-trideoxy-D-glucose as the sugar component.","C16H27N3O13P2","HMDB38997","http://www.hmdb.ca/metabolites/HMDB38997",null,"InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,15?/m1/s1","MXOBHOLDACULIR-YSYAIHBFSA-N",{"$nulls":3},"LMFA05000672","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000672",null,531.1019112,"thymidine 5'-[3-(3-amino-3,4,6-trideoxy-D-glucopyranosyl) dihydrogen diphosphate]","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-YSYAIHBFSA-N",0,1,0,443499,"http://pubchem.ncbi.nlm.nih.gov/compound/443499","chebi","thymidine 5'-[3-(3-amino-3,4,6-trideoxy-D-glucopyranosyl) dihydrogen diphosphate]///dTDP-3-amino-3,4,6-trideoxy-D-glucose///AC1L9ES5///CHEBI:28375///[(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,"AN2","WaterND",-35397.16992,5788.208333,-6.115393207,0.000872584,"549.1423@4.20",0.014536989,4.2]
[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_5_CEQVCLWWGAYCPR-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000183526,"CEQVCLWWGAYCPR-UHFFFAOYSA-N",2358,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C8H8O","HMDB38997","http://www.hmdb.ca/metabolites/HMDB38997",null,"InChI=1S/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2","AGWFAJXETXIOEE-UHFFFAOYSA-N",{"$nulls":3},"LMFA05000672","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000672","CPD-10434",120.0575149,"7-Octene-3,5-diyn-1-ol","InChI=1S/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2","AGWFAJXETXIOEE-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2","AGWFAJXETXIOEE-UHFFFAOYSA-N",0,1,0,15503524,"http://pubchem.ncbi.nlm.nih.gov/compound/15503524","lipidmaps///hmdb","7-Octene-3,5-diyn-1-ol///114020-45-0///Lentialexin///ACMC-20mjk1///7-Octene-3,5-diyne-1-ol///oct-7-en-3,5-diyn-1-ol///SCHEMBL10616584///CTK0I1015",null,2358,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C8H8O","HMDB38997","http://www.hmdb.ca/metabolites/HMDB38997",null,"InChI=1S/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2","AGWFAJXETXIOEE-UHFFFAOYSA-N",{"$nulls":3},"LMFA05000672","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000672","CPD-10434",120.0575149,"7-Octene-3,5-diyn-1-ol","InChI=1S/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2","AGWFAJXETXIOEE-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2","AGWFAJXETXIOEE-UHFFFAOYSA-N",0,1,0,15503524,"http://pubchem.ncbi.nlm.nih.gov/compound/15503524","lipidmaps///hmdb","7-Octene-3,5-diyn-1-ol///114020-45-0///Lentialexin///ACMC-20mjk1///7-Octene-3,5-diyne-1-ol///oct-7-en-3,5-diyn-1-ol///SCHEMBL10616584///CTK0I1015",null,6133,"AN2","WaterND",-35397.16992,5788.208333,-6.115393207,0.000872584,"549.1423@4.20",0.014536989,4.2]
[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-WTPNQPAHSA-N.h5",3,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000177,"d":"1.77E-04"},"CEQVCLWWGAYCPR-WTPNQPAHSA-N",14850,"CHEBI:85417","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85417","A nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-daunosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).","C16H27N3O13P2","HMDB04072","http://www.hmdb.ca/metabolites/HMDB04072",null,"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-WTPNQPAHSA-N",null,"C05627","http://www.genome.jp/dbget-bin/www_bget?C05627",null,null,"CPD-1075",531.1019112,"dTDP-beta-L-daunosamine(1-)","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-WTPNQPAHSA-N",0,1,0,62453,"http://pubchem.ncbi.nlm.nih.gov/compound/62453","chebi","dTDP-beta-L-daunosamine",null,14850,"CHEBI:85417","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85417","A nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-daunosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).","C16H27N3O13P2","HMDB04072","http://www.hmdb.ca/metabolites/HMDB04072",null,"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-WTPNQPAHSA-N",null,"C05627","http://www.genome.jp/dbget-bin/www_bget?C05627",null,null,"CPD-1075",531.1019112,"dTDP-beta-L-daunosamine(1-)","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-WTPNQPAHSA-N",0,1,0,62453,"http://pubchem.ncbi.nlm.nih.gov/compound/62453","chebi","dTDP-beta-L-daunosamine",null,6133,"AN2","WaterND",-35397.16992,5788.208333,-6.115393207,0.000872584,"549.1423@4.20",0.014536989,4.2]
[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]",{"v":0.000177,"d":"1.77E-04"},"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","HMDB04072","http://www.hmdb.ca/metabolites/HMDB04072",null,"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",null,null,"CPD-1075",531.1019112,"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","HMDB04072","http://www.hmdb.ca/metabolites/HMDB04072",null,"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",null,null,"CPD-1075",531.1019112,"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,"AN2","WaterND",-35397.16992,5788.208333,-6.115393207,0.000872584,"549.1423@4.20",0.014536989,4.2]
[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]",{"v":0.00259,"d":"2.59E-03"},"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",{"$nulls":3},"InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3/t24-,26+/m0/s1","WXNJNHFYIWEHIL-AZGAKELHSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",526.1475117,"CHEBI:67642","InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3","WXNJNHFYIWEHIL-UHFFFAOYSA-N","InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3/t24-,26+/m0/s1","WXNJNHFYIWEHIL-AZGAKELHSA-N",0,1,0,5323535,"http://pubchem.ncbi.nlm.nih.gov/compound/5323535","chebi","CHEBI:67642///AC1NT3UO///CHEMBL1797782///tricin-4'-O-(erythro-beta-guaiacylglyceryl) ether///2-(4-{[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-one///2-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5,7-dihydroxychromen-4-one",null,138234,"CHEBI:67642","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67642","A flavonolignan isolated from the stems of natural product found in Sinocalamus affinis.","C27H26O11",{"$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",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",526.1475117,"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,"AN2","WaterND",-35397.16992,5788.208333,-6.115393207,0.000872584,"549.1423@4.20",0.014536989,4.2]
[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-AHWVRZQESA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00259,"d":"2.59E-03"},"WXNJNHFYIWEHIL-AHWVRZQESA-N",138254,"CHEBI:67643","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67643","A  flavonolignan isolated from the stems of Sinocalamus affinis.","C27H26O11",{"$nulls":3},"InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3/t24-,26-/m0/s1","WXNJNHFYIWEHIL-AHWVRZQESA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},526.1475117,"CHEBI:67643","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-AHWVRZQESA-N",0,1,0,21575482,"http://pubchem.ncbi.nlm.nih.gov/compound/21575482","chebi","CHEBI:67643///SALCOLIN B///Tricin 4'-O-(threo-beta-guaiacylglyceryl) ether///CHEMBL1224894///2-(4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-one///4'-[[(alphaS,betaS)-alpha-(Hydroxymethyl)-beta,4-dihydroxy-3-methoxyphenethyl]oxy]-3',5'-dimethoxy-5,7-dihydroxyflavone",null,138254,"CHEBI:67643","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67643","A  flavonolignan isolated from the stems of Sinocalamus affinis.","C27H26O11",{"$nulls":3},"InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3/t24-,26-/m0/s1","WXNJNHFYIWEHIL-AHWVRZQESA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},526.1475117,"CHEBI:67643","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-AHWVRZQESA-N",0,1,0,21575482,"http://pubchem.ncbi.nlm.nih.gov/compound/21575482","chebi","CHEBI:67643///SALCOLIN B///Tricin 4'-O-(threo-beta-guaiacylglyceryl) ether///CHEMBL1224894///2-(4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-one///4'-[[(alphaS,betaS)-alpha-(Hydroxymethyl)-beta,4-dihydroxy-3-methoxyphenethyl]oxy]-3',5'-dimethoxy-5,7-dihydroxyflavone",null,6133,"AN2","WaterND",-35397.16992,5788.208333,-6.115393207,0.000872584,"549.1423@4.20",0.014536989,4.2]
[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_GDEGZLSRUPNXAP-UHFFFAOYSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.005766209,"GDEGZLSRUPNXAP-UHFFFAOYSA-N",177505,"CHEBI:27434","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27434","No description","C27H26O11","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C27H26O11/c1-12-7-15(10-17(28)20(12)25(30)31)37-26(32)21-13(2)8-16(11-18(21)29)38-27(33)22-14(3)9-19(34-4)23(35-5)24(22)36-6/h7-11,28-29H,1-6H3,(H,30,31)","GDEGZLSRUPNXAP-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},526.1475117,"Untitled","InChI=1S/C27H26O11/c1-12-7-15(10-17(28)20(12)25(30)31)37-26(32)21-13(2)8-16(11-18(21)29)38-27(33)22-14(3)9-19(34-4)23(35-5)24(22)36-6/h7-11,28-29H,1-6H3,(H,30,31)","GDEGZLSRUPNXAP-UHFFFAOYSA-N","InChI=1S/C27H26O11/c1-12-7-15(10-17(28)20(12)25(30)31)37-26(32)21-13(2)8-16(11-18(21)29)38-27(33)22-14(3)9-19(34-4)23(35-5)24(22)36-6/h7-11,28-29H,1-6H3,(H,30,31)","GDEGZLSRUPNXAP-UHFFFAOYSA-N",0,0,0,10722,"http://pubchem.ncbi.nlm.nih.gov/compound/10722","chebi///hmdb","2-Methylbenzaldehyde///O-TOLUALDEHYDE///529-20-4///2-Tolualdehyde///o-Toluylaldehyde///2-Formyltoluene///o-Tolylaldehyde///o-Toluic aldehyde///o-Methylbenzaldehyde///Benzaldehyde, 2-methyl-///2-Methyl-Benzaldehyde///o-Methylbenazldehyde///Toluic aldehyde///UNII-Q7E5H6W6BG///NSC 103152///CCRIS 4735///CHEBI:27434///BTFQKIATRPGRBS-UHFFFAOYSA-N///EINECS 208-452-2///MFCD00003338///AI3-21918///DSSTox_CID_2051///DSSTox_RID_76470///DSSTox_GSID_22051///1334-78-7///CAS-529-20-4///o-Tolualdehyde, a///2-methyl benzaldehyde///PubChem15511///o-Tolualdehyde (8CI)///AC1Q2EVS///o-Tolualdehyde, stabilized///ACMC-209l2r///bmse000556///AC1L1VT5///O-METHYL BENZALDEHYDE///Q7E5H6W6BG///SCHEMBL58273///KSC178S2T///MLS002152916///W306801_ALDRICH///117552_ALDRICH///CHEMBL1487138///BDBM85648///CTK0H8929///HSDB 7690///TIMTEC-BB SBB040277///HMS3039B13///ZINC896726///EBD43108///STR03092///AKOS BBS-00003266///Tox21_201764///Tox21_303012///ANW-31585///LABOTEST-BB LT00932053///LABOTEST-BB LT03330800///LS-184///NSC103152///ZINC00896726///AKOS000119537///AS02777///CS19114///MCULE-2830937302///NSC-103152///PS-4581///NCGC00091709-01///NCGC00091709-02///NCGC00256526-01///NCGC00259313-01///AC-16954///AJ-24249///AK-65179///AN-45595///CJ-04496///KB-25071///OR025485///OR278972///SMR001224516///ZB015105///DB-021372///TR-018738///FT-0632309///ST24040883///T0566///Y6547///AZ0001-0313///A15625///C07214///W-109552///F2190-0586///UNII-ALC105UA3K component BTFQKIATRPGRBS-UHFFFAOYSA-N///InChI=1/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H",null,177505,"CHEBI:27434","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27434","No description","C27H26O11","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C27H26O11/c1-12-7-15(10-17(28)20(12)25(30)31)37-26(32)21-13(2)8-16(11-18(21)29)38-27(33)22-14(3)9-19(34-4)23(35-5)24(22)36-6/h7-11,28-29H,1-6H3,(H,30,31)","GDEGZLSRUPNXAP-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},526.1475117,"Untitled","InChI=1S/C27H26O11/c1-12-7-15(10-17(28)20(12)25(30)31)37-26(32)21-13(2)8-16(11-18(21)29)38-27(33)22-14(3)9-19(34-4)23(35-5)24(22)36-6/h7-11,28-29H,1-6H3,(H,30,31)","GDEGZLSRUPNXAP-UHFFFAOYSA-N","InChI=1S/C27H26O11/c1-12-7-15(10-17(28)20(12)25(30)31)37-26(32)21-13(2)8-16(11-18(21)29)38-27(33)22-14(3)9-19(34-4)23(35-5)24(22)36-6/h7-11,28-29H,1-6H3,(H,30,31)","GDEGZLSRUPNXAP-UHFFFAOYSA-N",0,0,0,10722,"http://pubchem.ncbi.nlm.nih.gov/compound/10722","chebi///hmdb","2-Methylbenzaldehyde///O-TOLUALDEHYDE///529-20-4///2-Tolualdehyde///o-Toluylaldehyde///2-Formyltoluene///o-Tolylaldehyde///o-Toluic aldehyde///o-Methylbenzaldehyde///Benzaldehyde, 2-methyl-///2-Methyl-Benzaldehyde///o-Methylbenazldehyde///Toluic aldehyde///UNII-Q7E5H6W6BG///NSC 103152///CCRIS 4735///CHEBI:27434///BTFQKIATRPGRBS-UHFFFAOYSA-N///EINECS 208-452-2///MFCD00003338///AI3-21918///DSSTox_CID_2051///DSSTox_RID_76470///DSSTox_GSID_22051///1334-78-7///CAS-529-20-4///o-Tolualdehyde, a///2-methyl benzaldehyde///PubChem15511///o-Tolualdehyde (8CI)///AC1Q2EVS///o-Tolualdehyde, stabilized///ACMC-209l2r///bmse000556///AC1L1VT5///O-METHYL BENZALDEHYDE///Q7E5H6W6BG///SCHEMBL58273///KSC178S2T///MLS002152916///W306801_ALDRICH///117552_ALDRICH///CHEMBL1487138///BDBM85648///CTK0H8929///HSDB 7690///TIMTEC-BB SBB040277///HMS3039B13///ZINC896726///EBD43108///STR03092///AKOS BBS-00003266///Tox21_201764///Tox21_303012///ANW-31585///LABOTEST-BB LT00932053///LABOTEST-BB LT03330800///LS-184///NSC103152///ZINC00896726///AKOS000119537///AS02777///CS19114///MCULE-2830937302///NSC-103152///PS-4581///NCGC00091709-01///NCGC00091709-02///NCGC00256526-01///NCGC00259313-01///AC-16954///AJ-24249///AK-65179///AN-45595///CJ-04496///KB-25071///OR025485///OR278972///SMR001224516///ZB015105///DB-021372///TR-018738///FT-0632309///ST24040883///T0566///Y6547///AZ0001-0313///A15625///C07214///W-109552///F2190-0586///UNII-ALC105UA3K component BTFQKIATRPGRBS-UHFFFAOYSA-N///InChI=1/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H",null,6133,"AN2","WaterND",-35397.16992,5788.208333,-6.115393207,0.000872584,"549.1423@4.20",0.014536989,4.2]
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It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract.///The sodium salt of cephalexin.///The anion resulting from the removal of a proton from the carboxylic acid group of cephalexin.","C16H17N3O4S","HMDB14707","http://www.hmdb.ca/metabolites/HMDB14707",null,"InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1","ZAIPMKNFIOOWCQ-UEKVPHQBSA-N",null,"C08099///C06895","http://www.genome.jp/dbget-bin/www_bget?C08099///http://www.genome.jp/dbget-bin/www_bget?C06895",null,null,"CPD-9227",347.093977,"cephalexin","InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)","ZAIPMKNFIOOWCQ-UHFFFAOYSA-N","InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1","ZAIPMKNFIOOWCQ-UEKVPHQBSA-N",0,1,0,27447,"http://pubchem.ncbi.nlm.nih.gov/compound/27447","chebi///wikidata///metacyc///hmdb","cephalexin///Cefalexin///Ceporexin///Cephacillin///Celexin///Cepexin///Keflex///Cefalexina///Cefalexine///Cefalexinum///Cepastar///Cephalexine///Ceporexine///Palitrex///Ceforal///Keflet///Cephalexinum///Cephanasten///Sencephalin///Alcephin///Alsporin///Cefadin///Cefalin///Cefaloto///Cefovit///Ceporex///Felexin///Keforal///Larixin///Lonflex///Madlexin///Oriphex///Ospexin///Pyassan///Sanaxin///Sepexin///Servispor///Sialexin///Sporicef///Sporidex///Tepaxin///Uphalexin///Alexin///Cephin///Ibilex///Keftab///Nufex///Syncl///Voxxim///Winlex",null,152013,"CHEBI:3534///CHEBI:3535///CHEBI:59392///CHEBI:59390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3534///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3535///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59392///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59390","The hydrate of cephalexin.///A semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract.///The sodium salt of cephalexin.///The anion resulting from the removal of a proton from the carboxylic acid group of cephalexin.","C16H17N3O4S","HMDB14707","http://www.hmdb.ca/metabolites/HMDB14707",null,"InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1","ZAIPMKNFIOOWCQ-UEKVPHQBSA-N",null,"C08099///C06895","http://www.genome.jp/dbget-bin/www_bget?C08099///http://www.genome.jp/dbget-bin/www_bget?C06895",null,null,"CPD-9227",347.093977,"cephalexin","InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)","ZAIPMKNFIOOWCQ-UHFFFAOYSA-N","InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1","ZAIPMKNFIOOWCQ-UEKVPHQBSA-N",0,1,0,27447,"http://pubchem.ncbi.nlm.nih.gov/compound/27447","chebi///wikidata///metacyc///hmdb","cephalexin///Cefalexin///Ceporexin///Cephacillin///Celexin///Cepexin///Keflex///Cefalexina///Cefalexine///Cefalexinum///Cepastar///Cephalexine///Ceporexine///Palitrex///Ceforal///Keflet///Cephalexinum///Cephanasten///Sencephalin///Alcephin///Alsporin///Cefadin///Cefalin///Cefaloto///Cefovit///Ceporex///Felexin///Keforal///Larixin///Lonflex///Madlexin///Oriphex///Ospexin///Pyassan///Sanaxin///Sepexin///Servispor///Sialexin///Sporicef///Sporidex///Tepaxin///Uphalexin///Alexin///Cephin///Ibilex///Keftab///Nufex///Syncl///Voxxim///Winlex",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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02223820///AC1LHZ43///Oprea1_724434///Oprea1_791816///cid_846277///CHEMBL1427879///STOCK1S-69357///BDBM38238///HMS2355F21///ZINC8578764///STK189850///AKOS000565952///AKOS001670290///MCULE-6094790011///MLS-0034175.0002///MLS-0466692.0001///AI-020/37280125///4-[[2-[(4-keto-6-methyl-1H-pyrimidin-2-yl)thio]acetyl]amino]benzoic acid ethyl ester///4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester///ethyl 4-({[(4-hydroxy-6-methyl-2-pyrimidinyl)sulfanyl]acetyl}amino)benzoate///ethyl 4-({[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate///ethyl 4-[2-[(6-methyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]ethanoylamino]benzoate",null,76252,"CHEBI:109107","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:109107","No description","C16H17N3O4S",{"$nulls":3},"InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)","MPTMBWCEQLUCHP-UHFFFAOYSA-N",{"$nulls":6},347.093977,"MLS000110189","InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)","MPTMBWCEQLUCHP-UHFFFAOYSA-N","InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)","MPTMBWCEQLUCHP-UHFFFAOYSA-N",0,1,0,846277,"http://pubchem.ncbi.nlm.nih.gov/compound/846277","chebi","MLS000110189///SMR000106120///ethyl 4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate///BAS 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description","C16H17N3O4S","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N",{"$nulls":6},347.093977,"PFI-1","InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N","InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N",0,1,0,71271629,"http://pubchem.ncbi.nlm.nih.gov/compound/71271629","chebi","PFI-1///1403764-72-6///2-Methoxy-N-(3-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinazolin-6-Yl)benzenesulfonamide///CHEMBL2179387///QCR-192///HY-16586///PFI 1///GTPL7523///SCHEMBL14721611///AOB2223///SYN1223///SYN3009///4e96///BDBM50399434///ZINC86003193///AKOS024458163///CS-1362///AK474025///BC600344///DA-45320///HE226119///PFI-1 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description","C16H17N3O4S","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N",{"$nulls":6},347.093977,"PFI-1","InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N","InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N",0,1,0,71271629,"http://pubchem.ncbi.nlm.nih.gov/compound/71271629","chebi","PFI-1///1403764-72-6///2-Methoxy-N-(3-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinazolin-6-Yl)benzenesulfonamide///CHEMBL2179387///QCR-192///HY-16586///PFI 1///GTPL7523///SCHEMBL14721611///AOB2223///SYN1223///SYN3009///4e96///BDBM50399434///ZINC86003193///AKOS024458163///CS-1362///AK474025///BC600344///DA-45320///HE226119///PFI-1 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respectively.","C17H18ClN3O3","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N",{"$nulls":5},"CPD-17102",347.1036691,"MLS000417134","InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N","InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N",0,1,0,4780145,"http://pubchem.ncbi.nlm.nih.gov/compound/4780145","chebi","MLS000417134///SMR000264366///T5343767///1-(2-chloro-4-nitrophenyl)-4-(2-methoxyphenyl)piperazine///ZINC05637897///AC1NGUE6///CHEMBL1516552///BDBM79697///cid_4780145///HMS2583J09///ZINC5637897///MCULE-4132128760///AB00551983-02///1-(2-chloro-4-nitro-phenyl)-4-(2-methoxyphenyl)piperazine///1-(2-chloranyl-4-nitro-phenyl)-4-(2-methoxyphenyl)piperazine",null,4438,"CHEBI:104889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:104889","A member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively.","C17H18ClN3O3","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N",{"$nulls":5},"CPD-17102",347.1036691,"MLS000417134","InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N","InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N",0,1,0,4780145,"http://pubchem.ncbi.nlm.nih.gov/compound/4780145","chebi","MLS000417134///SMR000264366///T5343767///1-(2-chloro-4-nitrophenyl)-4-(2-methoxyphenyl)piperazine///ZINC05637897///AC1NGUE6///CHEMBL1516552///BDBM79697///cid_4780145///HMS2583J09///ZINC5637897///MCULE-4132128760///AB00551983-02///1-(2-chloro-4-nitro-phenyl)-4-(2-methoxyphenyl)piperazine///1-(2-chloranyl-4-nitro-phenyl)-4-(2-methoxyphenyl)piperazine",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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respectively.","C17H18ClN3O3","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H18ClN3O3/c1-12(22)20-6-8-21(9-7-20)15-5-4-13(11-14(15)18)19-17(23)16-3-2-10-24-16/h2-5,10-11H,6-9H2,1H3,(H,19,23)","MEACCDYDYGCTLV-UHFFFAOYSA-N",{"$nulls":5},"CPD-17102",347.1036691,"ZINC04865964","InChI=1S/C17H18ClN3O3/c1-12(22)20-6-8-21(9-7-20)15-5-4-13(11-14(15)18)19-17(23)16-3-2-10-24-16/h2-5,10-11H,6-9H2,1H3,(H,19,23)","MEACCDYDYGCTLV-UHFFFAOYSA-N","InChI=1S/C17H18ClN3O3/c1-12(22)20-6-8-21(9-7-20)15-5-4-13(11-14(15)18)19-17(23)16-3-2-10-24-16/h2-5,10-11H,6-9H2,1H3,(H,19,23)","MEACCDYDYGCTLV-UHFFFAOYSA-N",0,1,0,2993823,"http://pubchem.ncbi.nlm.nih.gov/compound/2993823","chebi","ZINC04865964///AC1MGZ0Y///Ambcb9010026///MLS001162572///CHEMBL1310489///HMS2985A03///ZINC4865964///AKOS004006258///MCULE-1150843812///SMR000670390///N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]furan-2-carboxamide",null,73272,"CHEBI:107172","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:107172","A member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively.","C17H18ClN3O3","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H18ClN3O3/c1-12(22)20-6-8-21(9-7-20)15-5-4-13(11-14(15)18)19-17(23)16-3-2-10-24-16/h2-5,10-11H,6-9H2,1H3,(H,19,23)","MEACCDYDYGCTLV-UHFFFAOYSA-N",{"$nulls":5},"CPD-17102",347.1036691,"ZINC04865964","InChI=1S/C17H18ClN3O3/c1-12(22)20-6-8-21(9-7-20)15-5-4-13(11-14(15)18)19-17(23)16-3-2-10-24-16/h2-5,10-11H,6-9H2,1H3,(H,19,23)","MEACCDYDYGCTLV-UHFFFAOYSA-N","InChI=1S/C17H18ClN3O3/c1-12(22)20-6-8-21(9-7-20)15-5-4-13(11-14(15)18)19-17(23)16-3-2-10-24-16/h2-5,10-11H,6-9H2,1H3,(H,19,23)","MEACCDYDYGCTLV-UHFFFAOYSA-N",0,1,0,2993823,"http://pubchem.ncbi.nlm.nih.gov/compound/2993823","chebi","ZINC04865964///AC1MGZ0Y///Ambcb9010026///MLS001162572///CHEMBL1310489///HMS2985A03///ZINC4865964///AKOS004006258///MCULE-1150843812///SMR000670390///N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]furan-2-carboxamide",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C14H21NO7S","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1","OHPVYKXTRACOSQ-ZJUUUORDSA-N",{"$nulls":5},"CPD-8132",347.103873,"Untitled","InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3","OHPVYKXTRACOSQ-UHFFFAOYSA-N","InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1","OHPVYKXTRACOSQ-ZJUUUORDSA-N",0,0,0,7969,"http://pubchem.ncbi.nlm.nih.gov/compound/7969","chebi///wikidata///metacyc///hmdb","Benzenethiol///THIOPHENOL///Phenyl mercaptan///Mercaptobenzene///108-98-5///Phenylmercaptan///Phenylthiol///Phenol, thio-///Thiofenol///RCRA waste number P014///USAF XR-19///Thiofenol [Czech]///Benzene, mercapto-///NSC 6953///RCRA waste no. 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monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.///The 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid.","C20H17N3OS",{"$nulls":3},"InChI=1S/C20H17N3OS/c1-24-16-5-2-4-14(10-16)15-7-8-19-18(11-15)20(23-13-22-19)21-12-17-6-3-9-25-17/h2-11,13H,12H2,1H3,(H,21,22,23)","ACIBITXFBJEMDM-UHFFFAOYSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586",null,null,"3-OXOADIPATE-ENOL-LACTONE",347.1092332,"CHEMBL565654","InChI=1S/C20H17N3OS/c1-24-16-5-2-4-14(10-16)15-7-8-19-18(11-15)20(23-13-22-19)21-12-17-6-3-9-25-17/h2-11,13H,12H2,1H3,(H,21,22,23)","ACIBITXFBJEMDM-UHFFFAOYSA-N","InChI=1S/C20H17N3OS/c1-24-16-5-2-4-14(10-16)15-7-8-19-18(11-15)20(23-13-22-19)21-12-17-6-3-9-25-17/h2-11,13H,12H2,1H3,(H,21,22,23)","ACIBITXFBJEMDM-UHFFFAOYSA-N",0,1,0,3235398,"http://pubchem.ncbi.nlm.nih.gov/compound/3235398","chebi","CHEMBL565654///6-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine///NCGC00012821///AC1MM9SZ///MLS002276462///HMS2202F23///HMS3357A06///PCOP-948415///BDBM50302980///NCGC00012821-02///SMR001318003",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061237335205078, 2904.509765625), (66.14459228515625, 2800.801025390625), (67.054916381835938, 3681.272705078125), (70.872489929199219, 3221.425537109375), (77.340629577636719, 3704.404052734375), (91.054695129394531, 3809.1123046875), (95.049713134765625, 19942.8203125), (98.976043701171875, 4272.74169921875), (107.0498046875, 5454.7236328125), (120.04463195800781, 3336.01611328125), (121.02909088134766, 3661.580810546875), (125.92824554443359, 3815.80419921875), (130.06494140625, 5930.31298828125), (136.040283203125, 4710.82421875), (137.02369689941406, 6451.8037109375), (137.05900573730469, 3271.13134765625), (138.03138732910156, 7265.2509765625), (144.08103942871094, 6362.73779296875), (145.90570068359375, 3351.39013671875), (147.04443359375, 4219.23388671875), (150.05528259277344, 31890.880859375), (151.03915405273438, 18608.30078125), (154.06336975097656, 3091.904052734375), (156.71315002441406, 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(228.06533813476562, 27740.494140625), (229.03779602050781, 4248.41357421875), (230.08079528808594, 5618.2451171875), (232.06045532226562, 18420.544921875), (240.06552124023438, 20690.9375), (241.07333374023438, 79170.0546875), (242.04521179199219, 6313.08251953125), (242.08125305175781, 65545.59375), (243.05307006835938, 5853.3232421875), (243.08467102050781, 5660.39306640625), (244.06098937988281, 78948.359375), (245.0657958984375, 4205.2412109375), (255.05215454101562, 6437.38037109375), (256.06057739257812, 26288.017578125), (257.06842041015625, 14124.0712890625), (258.07681274414062, 66972.890625), (259.08352661132812, 39697.984375), (260.05648803710938, 13059.927734375), (269.06866455078125, 32617.373046875), (270.07568359375, 39178.51171875), (271.08404541015625, 7827.755859375), (272.05548095703125, 137638.578125), (273.06192016601562, 34261.22265625), (278.00567626953125, 4467.10693359375), (283.9844970703125, 17164.150390625), (286.07131958007812, 356137.59375), (287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ITVQAKZNYJEWKS-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.002126418,"ITVQAKZNYJEWKS-UHFFFAOYSA-N",51259,"CHEBI:82191","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82191","A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.///The 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid.","C14H16F3N3O4",{"$nulls":3},"InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3","ITVQAKZNYJEWKS-UHFFFAOYSA-N",null,"C19065","http://www.genome.jp/dbget-bin/www_bget?C19065",null,null,"3-OXOADIPATE-ENOL-LACTONE",347.1092907,"PROFLURALIN","InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3","ITVQAKZNYJEWKS-UHFFFAOYSA-N","InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3","ITVQAKZNYJEWKS-UHFFFAOYSA-N",0,1,0,33500,"http://pubchem.ncbi.nlm.nih.gov/compound/33500","chebi///wikidata","PROFLURALIN///Profluraline///Pregard///Tolban///26399-36-0///Caswell No. 271BB///CGA 10832///SGA 10832///Profluraline [ISO-French]///Benzenamine, N-(cyclopropylmethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)-///Profluralin [ANSI:BSI:ISO]///CHEBI:82191///HSDB 3923///B 4576///EINECS 247-656-6///ER5461///EPA Pesticide Chemical Code 106601///BRN 2179006///GA-10832///AI3-62694///N-Cyclopropylmethyl-N-n-propyl-4-trifluoromethyl-2,6-dinitroaniline///N-Cyclopropylmethyl-2,6-dinitro-N-propyl-4-trifluoromethylaniline///N-(Cyclopropylmethyl)-2,6-dinitro-n-propyl-4-(trifluoromethyl)aniline///N-(Cyclopropylmethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)benzenamine///N-(Cyclopropylmethyl)-alpha,alpha,alpha-trifluoro-2,6-dinitro-N-propyl-p-toluidine///p-Toluidine, N-(cyclopropylmethyl)-.alpha.,.alpha.,.alpha.-trifluoro-2,6-dinitro-N-propyl-///p-Toluidine, N-(cyclopropylmethyl)-2,6-dinitro-N-propyl-alpha,alpha,alpha-trifluoro-///p-Toluidine, N-(cyclopropylmethyl)-alpha,alpha,alpha-trifluoro-2,6-dinitro-N-propyl-///AC1L1PQK///DSSTox_CID_24559///DSSTox_RID_80312///DSSTox_GSID_44559///SCHEMBL54045///UNII-36W2L722UX///45633_RIEDEL///CHEMBL1256764///45633_FLUKA///ITVQAKZNYJEWKS-UHFFFAOYSA-N///36W2L722UX///ZINC5315716///Tox21_301566///ER 5461///NCGC00255881-01///CG-10832///OR069286///OR250245///CAS-26399-36-0///LS-154347///C19065///11096-25-6///12676-46-9///52002-14-9",null,51259,"CHEBI:82191","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82191","A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.///The 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid.","C14H16F3N3O4",{"$nulls":3},"InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3","ITVQAKZNYJEWKS-UHFFFAOYSA-N",null,"C19065","http://www.genome.jp/dbget-bin/www_bget?C19065",null,null,"3-OXOADIPATE-ENOL-LACTONE",347.1092907,"PROFLURALIN","InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3","ITVQAKZNYJEWKS-UHFFFAOYSA-N","InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3","ITVQAKZNYJEWKS-UHFFFAOYSA-N",0,1,0,33500,"http://pubchem.ncbi.nlm.nih.gov/compound/33500","chebi///wikidata","PROFLURALIN///Profluraline///Pregard///Tolban///26399-36-0///Caswell No. 271BB///CGA 10832///SGA 10832///Profluraline [ISO-French]///Benzenamine, N-(cyclopropylmethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)-///Profluralin [ANSI:BSI:ISO]///CHEBI:82191///HSDB 3923///B 4576///EINECS 247-656-6///ER5461///EPA Pesticide Chemical Code 106601///BRN 2179006///GA-10832///AI3-62694///N-Cyclopropylmethyl-N-n-propyl-4-trifluoromethyl-2,6-dinitroaniline///N-Cyclopropylmethyl-2,6-dinitro-N-propyl-4-trifluoromethylaniline///N-(Cyclopropylmethyl)-2,6-dinitro-n-propyl-4-(trifluoromethyl)aniline///N-(Cyclopropylmethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)benzenamine///N-(Cyclopropylmethyl)-alpha,alpha,alpha-trifluoro-2,6-dinitro-N-propyl-p-toluidine///p-Toluidine, N-(cyclopropylmethyl)-.alpha.,.alpha.,.alpha.-trifluoro-2,6-dinitro-N-propyl-///p-Toluidine, N-(cyclopropylmethyl)-2,6-dinitro-N-propyl-alpha,alpha,alpha-trifluoro-///p-Toluidine, N-(cyclopropylmethyl)-alpha,alpha,alpha-trifluoro-2,6-dinitro-N-propyl-///AC1L1PQK///DSSTox_CID_24559///DSSTox_RID_80312///DSSTox_GSID_44559///SCHEMBL54045///UNII-36W2L722UX///45633_RIEDEL///CHEMBL1256764///45633_FLUKA///ITVQAKZNYJEWKS-UHFFFAOYSA-N///36W2L722UX///ZINC5315716///Tox21_301566///ER 5461///NCGC00255881-01///CG-10832///OR069286///OR250245///CAS-26399-36-0///LS-154347///C19065///11096-25-6///12676-46-9///52002-14-9",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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major species at pH 7.3.///A muconic semialdehyde having a hydroxy substituent at the 2-position.","C17H18FN3O2S",{"$nulls":3},"InChI=1S/C17H18FN3O2S/c1-20(2)9-5-10-21(16(22)13-7-4-11-23-13)17-19-15-12(18)6-3-8-14(15)24-17/h3-4,6-8,11H,5,9-10H2,1-2H3","CJOWVGDYVAIVBQ-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181","LMFA01030970","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030970","CPD-7038",347.110376,"F2019-1305","InChI=1S/C17H18FN3O2S/c1-20(2)9-5-10-21(16(22)13-7-4-11-23-13)17-19-15-12(18)6-3-8-14(15)24-17/h3-4,6-8,11H,5,9-10H2,1-2H3","CJOWVGDYVAIVBQ-UHFFFAOYSA-N","InChI=1S/C17H18FN3O2S/c1-20(2)9-5-10-21(16(22)13-7-4-11-23-13)17-19-15-12(18)6-3-8-14(15)24-17/h3-4,6-8,11H,5,9-10H2,1-2H3","CJOWVGDYVAIVBQ-UHFFFAOYSA-N",0,1,0,7208855,"http://pubchem.ncbi.nlm.nih.gov/compound/7208855","chebi","F2019-1305///AC1OHCD3///CHEMBL1623408///ZINC4359762///AKOS001906623///CCG-168518///MCULE-7223973203///N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)furan-2-carboxamide",null,16024,"CHEBI:103914","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:103914","The conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3.///A muconic semialdehyde having a hydroxy substituent at the 2-position.","C17H18FN3O2S",{"$nulls":3},"InChI=1S/C17H18FN3O2S/c1-20(2)9-5-10-21(16(22)13-7-4-11-23-13)17-19-15-12(18)6-3-8-14(15)24-17/h3-4,6-8,11H,5,9-10H2,1-2H3","CJOWVGDYVAIVBQ-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181","LMFA01030970","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030970","CPD-7038",347.110376,"F2019-1305","InChI=1S/C17H18FN3O2S/c1-20(2)9-5-10-21(16(22)13-7-4-11-23-13)17-19-15-12(18)6-3-8-14(15)24-17/h3-4,6-8,11H,5,9-10H2,1-2H3","CJOWVGDYVAIVBQ-UHFFFAOYSA-N","InChI=1S/C17H18FN3O2S/c1-20(2)9-5-10-21(16(22)13-7-4-11-23-13)17-19-15-12(18)6-3-8-14(15)24-17/h3-4,6-8,11H,5,9-10H2,1-2H3","CJOWVGDYVAIVBQ-UHFFFAOYSA-N",0,1,0,7208855,"http://pubchem.ncbi.nlm.nih.gov/compound/7208855","chebi","F2019-1305///AC1OHCD3///CHEMBL1623408///ZINC4359762///AKOS001906623///CCG-168518///MCULE-7223973203///N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)furan-2-carboxamide",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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major species at pH 7.3.///A muconic semialdehyde having a hydroxy substituent at the 2-position.","C19H22ClNOS",{"$nulls":3},"InChI=1S/C19H22ClNOS/c1-2-3-5-14-12-16(14)18(13-7-9-15(20)10-8-13)21-19(22)17-6-4-11-23-17/h4,6-11,14,16,18H,2-3,5,12H2,1H3,(H,21,22)/t14-,16-,18+/m1/s1","QKLOHIAMQQCGHP-KYJSFNMBSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMFA01030970","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030970",null,347.111063,"MLS000563797","InChI=1S/C19H22ClNOS/c1-2-3-5-14-12-16(14)18(13-7-9-15(20)10-8-13)21-19(22)17-6-4-11-23-17/h4,6-11,14,16,18H,2-3,5,12H2,1H3,(H,21,22)","QKLOHIAMQQCGHP-UHFFFAOYSA-N","InChI=1S/C19H22ClNOS/c1-2-3-5-14-12-16(14)18(13-7-9-15(20)10-8-13)21-19(22)17-6-4-11-23-17/h4,6-11,14,16,18H,2-3,5,12H2,1H3,(H,21,22)/t14-,16-,18+/m1/s1","QKLOHIAMQQCGHP-KYJSFNMBSA-N",0,1,0,3247435,"http://pubchem.ncbi.nlm.nih.gov/compound/3247435","chebi","MLS000563797///SMR000388761///N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide///CMLD1_000019///AC1MN06Q///CHEMBL1533923///BDBM31363///cid_3247435///REGID_for_CID_3247435///HMS2218L03///N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]-2-thiophenecarboxamide",null,100832,"CHEBI:107068","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:107068","The conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3.///A muconic semialdehyde having a hydroxy substituent at the 2-position.","C19H22ClNOS",{"$nulls":3},"InChI=1S/C19H22ClNOS/c1-2-3-5-14-12-16(14)18(13-7-9-15(20)10-8-13)21-19(22)17-6-4-11-23-17/h4,6-11,14,16,18H,2-3,5,12H2,1H3,(H,21,22)/t14-,16-,18+/m1/s1","QKLOHIAMQQCGHP-KYJSFNMBSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMFA01030970","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030970",null,347.111063,"MLS000563797","InChI=1S/C19H22ClNOS/c1-2-3-5-14-12-16(14)18(13-7-9-15(20)10-8-13)21-19(22)17-6-4-11-23-17/h4,6-11,14,16,18H,2-3,5,12H2,1H3,(H,21,22)","QKLOHIAMQQCGHP-UHFFFAOYSA-N","InChI=1S/C19H22ClNOS/c1-2-3-5-14-12-16(14)18(13-7-9-15(20)10-8-13)21-19(22)17-6-4-11-23-17/h4,6-11,14,16,18H,2-3,5,12H2,1H3,(H,21,22)/t14-,16-,18+/m1/s1","QKLOHIAMQQCGHP-KYJSFNMBSA-N",0,1,0,3247435,"http://pubchem.ncbi.nlm.nih.gov/compound/3247435","chebi","MLS000563797///SMR000388761///N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]thiophene-2-carboxamide///CMLD1_000019///AC1MN06Q///CHEMBL1533923///BDBM31363///cid_3247435///REGID_for_CID_3247435///HMS2218L03///N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]-2-thiophenecarboxamide",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C16H14N2O4S",{"$nulls":3},"InChI=1S/C16H14N2O4S/c1-22-16(19)12-5-8-15-17-14(10-18(15)9-12)11-3-6-13(7-4-11)23(2,20)21/h3-10H,1-2H3","HRYONIHVKTWMKB-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},330.0674279,"methyl 2-[4-(methylsulfonyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate","InChI=1S/C16H14N2O4S/c1-22-16(19)12-5-8-15-17-14(10-18(15)9-12)11-3-6-13(7-4-11)23(2,20)21/h3-10H,1-2H3","HRYONIHVKTWMKB-UHFFFAOYSA-N","InChI=1S/C16H14N2O4S/c1-22-16(19)12-5-8-15-17-14(10-18(15)9-12)11-3-6-13(7-4-11)23(2,20)21/h3-10H,1-2H3","HRYONIHVKTWMKB-UHFFFAOYSA-N",0,1,0,1482203,"http://pubchem.ncbi.nlm.nih.gov/compound/1482203","chebi","methyl 2-[4-(methylsulfonyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate///6X-0864///ZINC01395474///AC1LS4H6///MLS000720769///SCHEMBL2128760///CHEMBL1489710///HMS2733A24///ZINC1395474///AKOS005099527///MCULE-8416705548///SMR000336761///methyl 2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine-6-carboxylate///866051-21-0",null,44081,"CHEBI:122090","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:122090","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C16H14N2O4S",{"$nulls":3},"InChI=1S/C16H14N2O4S/c1-22-16(19)12-5-8-15-17-14(10-18(15)9-12)11-3-6-13(7-4-11)23(2,20)21/h3-10H,1-2H3","HRYONIHVKTWMKB-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},330.0674279,"methyl 2-[4-(methylsulfonyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate","InChI=1S/C16H14N2O4S/c1-22-16(19)12-5-8-15-17-14(10-18(15)9-12)11-3-6-13(7-4-11)23(2,20)21/h3-10H,1-2H3","HRYONIHVKTWMKB-UHFFFAOYSA-N","InChI=1S/C16H14N2O4S/c1-22-16(19)12-5-8-15-17-14(10-18(15)9-12)11-3-6-13(7-4-11)23(2,20)21/h3-10H,1-2H3","HRYONIHVKTWMKB-UHFFFAOYSA-N",0,1,0,1482203,"http://pubchem.ncbi.nlm.nih.gov/compound/1482203","chebi","methyl 2-[4-(methylsulfonyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate///6X-0864///ZINC01395474///AC1LS4H6///MLS000720769///SCHEMBL2128760///CHEMBL1489710///HMS2733A24///ZINC1395474///AKOS005099527///MCULE-8416705548///SMR000336761///methyl 2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine-6-carboxylate///866051-21-0",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C12H14N2O9",{"$nulls":3},"InChI=1S/C12H14N2O9/c15-2-3-1-14(12(21)13-3)10-6(18)8-7(23-10)4(16)5(17)9(22-8)11(19)20/h1-2,4-10,16-18H,(H,13,21)(H,19,20)","MCEHHDMQJDREQZ-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",330.06993,"Untitled","InChI=1S/C12H14N2O9/c15-2-3-1-14(12(21)13-3)10-6(18)8-7(23-10)4(16)5(17)9(22-8)11(19)20/h1-2,4-10,16-18H,(H,13,21)(H,19,20)","MCEHHDMQJDREQZ-UHFFFAOYSA-N","InChI=1S/C12H14N2O9/c15-2-3-1-14(12(21)13-3)10-6(18)8-7(23-10)4(16)5(17)9(22-8)11(19)20/h1-2,4-10,16-18H,(H,13,21)(H,19,20)","MCEHHDMQJDREQZ-UHFFFAOYSA-N",0,0,0,204482,"http://pubchem.ncbi.nlm.nih.gov/compound/204482","metacyc","Ethylphosphonic acid///6779-09-5///Phosphonic acid, ethyl-///GATNOFPXSDHULC-UHFFFAOYSA-N///ETHYLPHOSPHONATE///Ethanephosphonic acid///Phosphate analogue, 6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 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(287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AASHGHDGOQHZOR-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.002525329,"AASHGHDGOQHZOR-UHFFFAOYSA-N",169473,"CHEBI:82454","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82454","No description","C12H14N2O9",{"$nulls":3},"InChI=1S/C12H14N2O9/c15-3-1-2-14(12(21)13-3)10-6(18)8-7(23-10)4(16)5(17)9(22-8)11(19)20/h1-2,4-10,16-18H,(H,19,20)(H,13,15,21)","AASHGHDGOQHZOR-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},330.06993,"Untitled","InChI=1S/C12H14N2O9/c15-3-1-2-14(12(21)13-3)10-6(18)8-7(23-10)4(16)5(17)9(22-8)11(19)20/h1-2,4-10,16-18H,(H,19,20)(H,13,15,21)","AASHGHDGOQHZOR-UHFFFAOYSA-N","InChI=1S/C12H14N2O9/c15-3-1-2-14(12(21)13-3)10-6(18)8-7(23-10)4(16)5(17)9(22-8)11(19)20/h1-2,4-10,16-18H,(H,19,20)(H,13,15,21)","AASHGHDGOQHZOR-UHFFFAOYSA-N",0,0,0,13361,"http://pubchem.ncbi.nlm.nih.gov/compound/13361","chebi","Phosphonic acid dimethyl///Dimethoxyphosphinylradical",null,169473,"CHEBI:82454","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82454","No description","C12H14N2O9",{"$nulls":3},"InChI=1S/C12H14N2O9/c15-3-1-2-14(12(21)13-3)10-6(18)8-7(23-10)4(16)5(17)9(22-8)11(19)20/h1-2,4-10,16-18H,(H,19,20)(H,13,15,21)","AASHGHDGOQHZOR-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},330.06993,"Untitled","InChI=1S/C12H14N2O9/c15-3-1-2-14(12(21)13-3)10-6(18)8-7(23-10)4(16)5(17)9(22-8)11(19)20/h1-2,4-10,16-18H,(H,19,20)(H,13,15,21)","AASHGHDGOQHZOR-UHFFFAOYSA-N","InChI=1S/C12H14N2O9/c15-3-1-2-14(12(21)13-3)10-6(18)8-7(23-10)4(16)5(17)9(22-8)11(19)20/h1-2,4-10,16-18H,(H,19,20)(H,13,15,21)","AASHGHDGOQHZOR-UHFFFAOYSA-N",0,0,0,13361,"http://pubchem.ncbi.nlm.nih.gov/compound/13361","chebi","Phosphonic acid dimethyl///Dimethoxyphosphinylradical",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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Antibiotic isolated from Penicillium chrysogenum.","C13H18N2O4S2",{"$nulls":3},"InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1","QULKGELYPOJSLP-WCABBAIRSA-N",null,"C17405","http://www.genome.jp/dbget-bin/www_bget?C17405",{"$nulls":3},330.0707991,"ALMECILLIN","InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)","QULKGELYPOJSLP-UHFFFAOYSA-N","InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1","QULKGELYPOJSLP-WCABBAIRSA-N",0,1,0,71365,"http://pubchem.ncbi.nlm.nih.gov/compound/71365","chebi","ALMECILLIN///Penicillin O///Penicillin AT///Allylthiomethylpenicillin///Almecilline///Almecillinum///Almecilina///Allylmercaptomethylpenicillin///Allylmercaptomethylpenicillinic acid///Almezillin///Cer-O-Cillin///Almecillin [INN]///Almecillina [DCIT]///CHEBI:51207///87-09-2///Almecilina [INN-Spanish]///Almecilline [INN-French]///Almecillinum [INN-Latin]///UNII-6246WH0S1O///BRN 0044307///(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(prop-2-en-1-ylsulfanyl)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid///(2S,5R,6R)-6-{[(allylsulfanyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid///6beta-[(prop-2-en-1-ylsulfanyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid///(2S,5R,6R)-6-(2-(Allylthio)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carbonsaeure///3,3-Dimethyl-7-oxo-6-(((2-propenylthio)acetyl)amino)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid///4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(((2-propenylthio)acetyl)amino)-///6-(2-(Allylthio)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid///Almecillina///Epitope ID:140784///AC1L2G0T///SCHEMBL34108///CHEMBL2105909///CTK3E8703///C13H18N2O4S2///6246WH0S1O///ZINC4214768///HE399387///LS-149859///C17405///(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-prop-2-enylsulfanylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid///4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[[2-(2-propenylthio)acetyl]amino]-, (2S,5R,6R)-",null,103278,"CHEBI:51207","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51207","A penicillin where the side-chain N-acyl group is specified as allylmercaptoacetyl. Antibiotic isolated from Penicillium chrysogenum.","C13H18N2O4S2",{"$nulls":3},"InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1","QULKGELYPOJSLP-WCABBAIRSA-N",null,"C17405","http://www.genome.jp/dbget-bin/www_bget?C17405",{"$nulls":3},330.0707991,"ALMECILLIN","InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)","QULKGELYPOJSLP-UHFFFAOYSA-N","InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1","QULKGELYPOJSLP-WCABBAIRSA-N",0,1,0,71365,"http://pubchem.ncbi.nlm.nih.gov/compound/71365","chebi","ALMECILLIN///Penicillin O///Penicillin AT///Allylthiomethylpenicillin///Almecilline///Almecillinum///Almecilina///Allylmercaptomethylpenicillin///Allylmercaptomethylpenicillinic acid///Almezillin///Cer-O-Cillin///Almecillin [INN]///Almecillina [DCIT]///CHEBI:51207///87-09-2///Almecilina [INN-Spanish]///Almecilline [INN-French]///Almecillinum [INN-Latin]///UNII-6246WH0S1O///BRN 0044307///(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(prop-2-en-1-ylsulfanyl)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid///(2S,5R,6R)-6-{[(allylsulfanyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid///6beta-[(prop-2-en-1-ylsulfanyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid///(2S,5R,6R)-6-(2-(Allylthio)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carbonsaeure///3,3-Dimethyl-7-oxo-6-(((2-propenylthio)acetyl)amino)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid///4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(((2-propenylthio)acetyl)amino)-///6-(2-(Allylthio)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid///Almecillina///Epitope ID:140784///AC1L2G0T///SCHEMBL34108///CHEMBL2105909///CTK3E8703///C13H18N2O4S2///6246WH0S1O///ZINC4214768///HE399387///LS-149859///C17405///(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-prop-2-enylsulfanylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid///4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[[2-(2-propenylthio)acetyl]amino]-, (2S,5R,6R)-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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chloride",null,164594,"CHEBI:18721","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18721","No description","C13H18N2O4S2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9?,11-/m1/s1","QULKGELYPOJSLP-RFSSFMFUSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",330.0707991,"Untitled","InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)","QULKGELYPOJSLP-UHFFFAOYSA-N","InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9?,11-/m1/s1","QULKGELYPOJSLP-RFSSFMFUSA-N",0,0,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi///wikidata///metacyc///hmdb","3-Chloro-1,2-propanediol///3-Chloropropane-1,2-diol///alpha-Chlorohydrin///96-24-2///Chlorodeoxyglycerol///Glycerol alpha-monochlorohydrin///Epibloc///1,2-Propanediol, 3-chloro-///3-Chloropropylene glycol///3-Chloropropanediol///Glycerol chlorohydrin///a-chlorohydrin///Monochlorohydrin///1-Chloro-2,3-propanediol///1-Chloropropane-2,3-diol///Chloropropanediol///Glyceryl chloride///1-Chloro-2,3-dihydroxypropane///alpha-Chlorohydrine///2,3-Dihydroxypropyl chloride///Chlorhydrin///Glycerin epichlorohydrin///Monochlorhydrin///Glycerol 3-chlorohydrin///3-CHLORO-1,2-DIHYDROXYPROPANE///1-Chloro-1-deoxyglycerol///3-MCPD///u 5897///.alpha.-Chlorohydrin///1,2-Dihydroxy-3-chloropropane///alpha-Monochlorohydrin///1,2-Propanediol, 3-dichloro-///3-Chloro-1,2-propylene glycol///Caswell No. 214A///(RS)-3-chloro-1,2-propanediol///U-5897///Glyceryl alpha-chlorohydrin///Glyceryl-alpha-chlorohydrin///3-Chloro-1,2-propandiol///3-chloro-propane-1,2-diol///Glycerin alpha-monochlorhydrin///3-Monochloro-1,2-propanediol///CCRIS 4607///CHEBI:18721///HSDB 2052///SSZWWUDQMAHNAQ-UHFFFAOYSA-N///(+-)-2,3-Dihydroxychloropropane///EINECS 202-492-4///UN2689///beta,beta'-Dihydroxyisopropyl 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S-configuration.","C10H19O10P","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C10H19O10P/c1-7(12)17-5-10(20-8(2)13)6-19-21(15,16)18-4-9(14)3-11/h9-11,14H,3-6H2,1-2H3,(H,15,16)/t9-,10+/m0/s1","ZAKBPRIDLSBYQQ-VHSXEESVSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",330.0715834,"1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)","InChI=1S/C10H19O10P/c1-7(12)17-5-10(20-8(2)13)6-19-21(15,16)18-4-9(14)3-11/h9-11,14H,3-6H2,1-2H3,(H,15,16)","ZAKBPRIDLSBYQQ-UHFFFAOYSA-N","InChI=1S/C10H19O10P/c1-7(12)17-5-10(20-8(2)13)6-19-21(15,16)18-4-9(14)3-11/h9-11,14H,3-6H2,1-2H3,(H,15,16)/t9-,10+/m0/s1","ZAKBPRIDLSBYQQ-VHSXEESVSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi","PG///phosphatidylglycerol",null,152001,"CHEBI:64961","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64961","A phosphatidylglycerol in which the phosphatidyl moiety has R-configuration and the glycerol moiety has S-configuration.","C10H19O10P","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C10H19O10P/c1-7(12)17-5-10(20-8(2)13)6-19-21(15,16)18-4-9(14)3-11/h9-11,14H,3-6H2,1-2H3,(H,15,16)/t9-,10+/m0/s1","ZAKBPRIDLSBYQQ-VHSXEESVSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",330.0715834,"1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)","InChI=1S/C10H19O10P/c1-7(12)17-5-10(20-8(2)13)6-19-21(15,16)18-4-9(14)3-11/h9-11,14H,3-6H2,1-2H3,(H,15,16)","ZAKBPRIDLSBYQQ-UHFFFAOYSA-N","InChI=1S/C10H19O10P/c1-7(12)17-5-10(20-8(2)13)6-19-21(15,16)18-4-9(14)3-11/h9-11,14H,3-6H2,1-2H3,(H,15,16)/t9-,10+/m0/s1","ZAKBPRIDLSBYQQ-VHSXEESVSA-N",0,1,0,7290,"http://pubchem.ncbi.nlm.nih.gov/compound/7290","chebi","PG///phosphatidylglycerol",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)14(20)12-10(18)7-11(23-2)13(19)17(12)24-16/h3-7,18-19,21H,1-2H3","UQNDTCXLDRQEEY-UHFFFAOYSA-N",{"$nulls":3},"LMPK12113158","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113158",null,330.0739528,"3,5,8-Trihydroxy-7,4'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)14(20)12-10(18)7-11(23-2)13(19)17(12)24-16/h3-7,18-19,21H,1-2H3","UQNDTCXLDRQEEY-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)14(20)12-10(18)7-11(23-2)13(19)17(12)24-16/h3-7,18-19,21H,1-2H3","UQNDTCXLDRQEEY-UHFFFAOYSA-N",0,1,0,5488504,"http://pubchem.ncbi.nlm.nih.gov/compound/5488504","lipidmaps","3,5,8-Trihydroxy-7,4'-dimethoxyflavone///Herbacetin 7,4'-dimethyl ether///3,5,8-Trihydroxy-4',7-dimethoxyflavone///70703-48-9///THDMF///AC1NUQL5///CTK5D2854///LMPK12113158///HE193225///3,5,8-trihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one///4H-1-Benzopyran-4-one, 3,5,8-trihydroxy-7-methoxy-2-(4-methoxyphenyl)-///4H-1-Benzopyran-4-one,3,5,8-trihydroxy-7-methoxy-2-(4-methoxyphenyl)-",null,123409,"CHEBI:18663","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18663","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)14(20)12-10(18)7-11(23-2)13(19)17(12)24-16/h3-7,18-19,21H,1-2H3","UQNDTCXLDRQEEY-UHFFFAOYSA-N",{"$nulls":3},"LMPK12113158","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113158",null,330.0739528,"3,5,8-Trihydroxy-7,4'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)14(20)12-10(18)7-11(23-2)13(19)17(12)24-16/h3-7,18-19,21H,1-2H3","UQNDTCXLDRQEEY-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)14(20)12-10(18)7-11(23-2)13(19)17(12)24-16/h3-7,18-19,21H,1-2H3","UQNDTCXLDRQEEY-UHFFFAOYSA-N",0,1,0,5488504,"http://pubchem.ncbi.nlm.nih.gov/compound/5488504","lipidmaps","3,5,8-Trihydroxy-7,4'-dimethoxyflavone///Herbacetin 7,4'-dimethyl 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major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-8-3-4-9(10(18)5-8)13-6-11(19)15-14(24-13)7-12(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","UHYVAPYNGGLLQO-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105","LMPK12111287","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111287","CPD-741",330.0739528,"Tamaridone","InChI=1S/C17H14O7/c1-22-8-3-4-9(10(18)5-8)13-6-11(19)15-14(24-13)7-12(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","UHYVAPYNGGLLQO-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-3-4-9(10(18)5-8)13-6-11(19)15-14(24-13)7-12(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","UHYVAPYNGGLLQO-UHFFFAOYSA-N",0,1,0,15345466,"http://pubchem.ncbi.nlm.nih.gov/compound/15345466","lipidmaps","Tamaridone///LMPK12111287///156648-82-7",null,121258,"CHEBI:18080///CHEBI:58372","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18080///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58372","A monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-8-3-4-9(10(18)5-8)13-6-11(19)15-14(24-13)7-12(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","UHYVAPYNGGLLQO-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105","LMPK12111287","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111287","CPD-741",330.0739528,"Tamaridone","InChI=1S/C17H14O7/c1-22-8-3-4-9(10(18)5-8)13-6-11(19)15-14(24-13)7-12(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","UHYVAPYNGGLLQO-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-3-4-9(10(18)5-8)13-6-11(19)15-14(24-13)7-12(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","UHYVAPYNGGLLQO-UHFFFAOYSA-N",0,1,0,15345466,"http://pubchem.ncbi.nlm.nih.gov/compound/15345466","lipidmaps","Tamaridone///LMPK12111287///156648-82-7",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","WRZOUWHPDDOJNR-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105","LMPK12050402","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050402","CPD-741",330.0739528,"Iristectorigenin A","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","WRZOUWHPDDOJNR-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","WRZOUWHPDDOJNR-UHFFFAOYSA-N",0,1,0,5488781,"http://pubchem.ncbi.nlm.nih.gov/compound/5488781","lipidmaps","Iristectorigenin A///Iristectorigenin///3',5,7-Trihydroxy-4',6-dimethoxyisoflavone///5,7,3'-Trihydroxy-6,4'-dimethoxyisoflavone///4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-///86849-77-6///5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one///AC1NUQVE///IRISTECTORIGENINA///Iristectorigenin (9CI)///CHEMBL486825///SCHEMBL6337637///LMPK12050402///HE205117///LS-39596///5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one///4H-1-BENZOPYRAN-4-ONE,5,7-DIHYDROXY-3-(3-HYDROXY-4-METHOXYPHENYL)-6-METHOXY-///37744-62-0",null,136742,"CHEBI:18080///CHEBI:58372","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18080///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58372","A monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","WRZOUWHPDDOJNR-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105","LMPK12050402","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050402","CPD-741",330.0739528,"Iristectorigenin A","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","WRZOUWHPDDOJNR-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","WRZOUWHPDDOJNR-UHFFFAOYSA-N",0,1,0,5488781,"http://pubchem.ncbi.nlm.nih.gov/compound/5488781","lipidmaps","Iristectorigenin A///Iristectorigenin///3',5,7-Trihydroxy-4',6-dimethoxyisoflavone///5,7,3'-Trihydroxy-6,4'-dimethoxyisoflavone///4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-///86849-77-6///5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one///AC1NUQVE///IRISTECTORIGENINA///Iristectorigenin (9CI)///CHEMBL486825///SCHEMBL6337637///LMPK12050402///HE205117///LS-39596///5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one///4H-1-BENZOPYRAN-4-ONE,5,7-DIHYDROXY-3-(3-HYDROXY-4-METHOXYPHENYL)-6-METHOXY-///37744-62-0",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HORABUFWIBXDQQ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000574118,"HORABUFWIBXDQQ-UHFFFAOYSA-N",43265,null,null,"No description","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-12-5-8(6-13(23-2)15(12)20)17-16(21)14(19)10-4-3-9(18)7-11(10)24-17/h3-7,18,20-21H,1-2H3","HORABUFWIBXDQQ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111579","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111579",null,330.0739528,"Laurentinol","InChI=1S/C17H14O7/c1-22-12-5-8(6-13(23-2)15(12)20)17-16(21)14(19)10-4-3-9(18)7-11(10)24-17/h3-7,18,20-21H,1-2H3","HORABUFWIBXDQQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-5-8(6-13(23-2)15(12)20)17-16(21)14(19)10-4-3-9(18)7-11(10)24-17/h3-7,18,20-21H,1-2H3","HORABUFWIBXDQQ-UHFFFAOYSA-N",0,1,0,15895793,"http://pubchem.ncbi.nlm.nih.gov/compound/15895793","lipidmaps","Laurentinol///LMPK12111579",null,43265,null,null,"No description","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-12-5-8(6-13(23-2)15(12)20)17-16(21)14(19)10-4-3-9(18)7-11(10)24-17/h3-7,18,20-21H,1-2H3","HORABUFWIBXDQQ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111579","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111579",null,330.0739528,"Laurentinol","InChI=1S/C17H14O7/c1-22-12-5-8(6-13(23-2)15(12)20)17-16(21)14(19)10-4-3-9(18)7-11(10)24-17/h3-7,18,20-21H,1-2H3","HORABUFWIBXDQQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-5-8(6-13(23-2)15(12)20)17-16(21)14(19)10-4-3-9(18)7-11(10)24-17/h3-7,18,20-21H,1-2H3","HORABUFWIBXDQQ-UHFFFAOYSA-N",0,1,0,15895793,"http://pubchem.ncbi.nlm.nih.gov/compound/15895793","lipidmaps","Laurentinol///LMPK12111579",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JCMPRFCVZKOFIT-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000293676,"JCMPRFCVZKOFIT-UHFFFAOYSA-N",53433,"CHEBI:22899","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:22899","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N",{"$nulls":6},330.0739528,"Bisdechlorogeodin","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N",0,1,0,168966,"http://pubchem.ncbi.nlm.nih.gov/compound/168966","chebi","Bisdechlorogeodin///Bis-dechlorogeodin///CHEBI:22899///3209-31-2///Spiro(benzofuran-2(3H),1'-(2,5)cyclohexadiene)-2'-carboxylic acid, 4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-, methyl ester///4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-spiro(benzofuran-2(3H),1'-(2,5)cyclohexadiene)-2'-carboxylic acid methyl ester///methyl 4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate///Dechlorogeodin///AmbotzLS-1102///AC1Q5YMA///AC1L52VU///CHEMBL512514///59092-96-5///AR-1L5480///C3368-A///HE062475///HE334875///methyl 4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate///methyl 4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylatato///METHYL 4-HYDROXY-6'-METHOXY-6-METHYL-3,4'-DIOXOSPIRO[1-BENZOFURAN-2,1'-CYCLOHEXANE]-2',5'-DIENE-2'-CARBOXYLATE",null,53433,"CHEBI:22899","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:22899","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N",{"$nulls":6},330.0739528,"Bisdechlorogeodin","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N",0,1,0,168966,"http://pubchem.ncbi.nlm.nih.gov/compound/168966","chebi","Bisdechlorogeodin///Bis-dechlorogeodin///CHEBI:22899///3209-31-2///Spiro(benzofuran-2(3H),1'-(2,5)cyclohexadiene)-2'-carboxylic acid, 4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-, methyl ester///4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-spiro(benzofuran-2(3H),1'-(2,5)cyclohexadiene)-2'-carboxylic acid methyl ester///methyl 4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate///Dechlorogeodin///AmbotzLS-1102///AC1Q5YMA///AC1L52VU///CHEMBL512514///59092-96-5///AR-1L5480///C3368-A///HE062475///HE334875///methyl 4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate///methyl 4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylatato///METHYL 4-HYDROXY-6'-METHOXY-6-METHYL-3,4'-DIOXOSPIRO[1-BENZOFURAN-2,1'-CYCLOHEXANE]-2',5'-DIENE-2'-CARBOXYLATE",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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It has been isolated from the fungus Aspergillus oryzae.","C17H14O7","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)17-16(21)15(20)12-10(24-17)7-11(23-2)13(18)14(12)19/h3-7,18-19,21H,1-2H3","JLFOFYBNCNKHOL-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516","LMPK12112872","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112872","KOJIC-ACID",330.0739528,"3,5,6-Trihydroxy-7,4'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)17-16(21)15(20)12-10(24-17)7-11(23-2)13(18)14(12)19/h3-7,18-19,21H,1-2H3","JLFOFYBNCNKHOL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)17-16(21)15(20)12-10(24-17)7-11(23-2)13(18)14(12)19/h3-7,18-19,21H,1-2H3","JLFOFYBNCNKHOL-UHFFFAOYSA-N",0,1,0,5322058,"http://pubchem.ncbi.nlm.nih.gov/compound/5322058","lipidmaps","3,5,6-Trihydroxy-7,4'-dimethoxyflavone///3,5,6-Trihydroxy-4',7'-dimethoxyflavone///3,5,6-Thdmof///AC1NT15C///LMPK12112872///HE193194///3,5,6-trihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one///4H-1-Benzopyran-4-one, 3,5,6-trihydroxy-2-(4-methoxyphenyl)-///99499-82-8",null,55582,"CHEBI:43572","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43572","A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C17H14O7","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)17-16(21)15(20)12-10(24-17)7-11(23-2)13(18)14(12)19/h3-7,18-19,21H,1-2H3","JLFOFYBNCNKHOL-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516","LMPK12112872","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112872","KOJIC-ACID",330.0739528,"3,5,6-Trihydroxy-7,4'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)17-16(21)15(20)12-10(24-17)7-11(23-2)13(18)14(12)19/h3-7,18-19,21H,1-2H3","JLFOFYBNCNKHOL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)17-16(21)15(20)12-10(24-17)7-11(23-2)13(18)14(12)19/h3-7,18-19,21H,1-2H3","JLFOFYBNCNKHOL-UHFFFAOYSA-N",0,1,0,5322058,"http://pubchem.ncbi.nlm.nih.gov/compound/5322058","lipidmaps","3,5,6-Trihydroxy-7,4'-dimethoxyflavone///3,5,6-Trihydroxy-4',7'-dimethoxyflavone///3,5,6-Thdmof///AC1NT15C///LMPK12112872///HE193194///3,5,6-trihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one///4H-1-Benzopyran-4-one, 3,5,6-trihydroxy-2-(4-methoxyphenyl)-///99499-82-8",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C17H14O7/c18-7-1-3-9-5-6-10-11(4-2-8-19)14(21)17(24)16(23)12(10)15(22)13(9)20/h1-7,19,21,23-24H,8H2,(H,20,22)/b3-1+,4-2+","DGZLOXRFKKMNBH-ZPUQHVIOSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",330.0739528,"Untitled","InChI=1S/C17H14O7/c18-7-1-3-9-5-6-10-11(4-2-8-19)14(21)17(24)16(23)12(10)15(22)13(9)20/h1-7,19,21,23-24H,8H2,(H,20,22)","DGZLOXRFKKMNBH-UHFFFAOYSA-N","InChI=1S/C17H14O7/c18-7-1-3-9-5-6-10-11(4-2-8-19)14(21)17(24)16(23)12(10)15(22)13(9)20/h1-7,19,21,23-24H,8H2,(H,20,22)/b3-1+,4-2+","DGZLOXRFKKMNBH-ZPUQHVIOSA-N",0,0,0,3840,"http://pubchem.ncbi.nlm.nih.gov/compound/3840","chebi///wikidata///metacyc///hmdb","kojic 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description","C17H14O7","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C17H14O7/c18-7-1-3-9-5-6-10-11(4-2-8-19)14(21)17(24)16(23)12(10)15(22)13(9)20/h1-7,19,21,23-24H,8H2,(H,20,22)/b3-1+,4-2+","DGZLOXRFKKMNBH-ZPUQHVIOSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",330.0739528,"Untitled","InChI=1S/C17H14O7/c18-7-1-3-9-5-6-10-11(4-2-8-19)14(21)17(24)16(23)12(10)15(22)13(9)20/h1-7,19,21,23-24H,8H2,(H,20,22)","DGZLOXRFKKMNBH-UHFFFAOYSA-N","InChI=1S/C17H14O7/c18-7-1-3-9-5-6-10-11(4-2-8-19)14(21)17(24)16(23)12(10)15(22)13(9)20/h1-7,19,21,23-24H,8H2,(H,20,22)/b3-1+,4-2+","DGZLOXRFKKMNBH-ZPUQHVIOSA-N",0,0,0,3840,"http://pubchem.ncbi.nlm.nih.gov/compound/3840","chebi///wikidata///metacyc///hmdb","kojic 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(Beilstein Handbook Reference)///T5832731///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one Solution///C65A72E0-0E46-4AF4-AA68-178ECA2E5FCC///I14-19021///F0001-1307///Kojic acid pound>>5-hydroxy-2-(hydroxymethyl)-4h-pyran-4-on///InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2///123712-78-7",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LRUIASUJJNMESX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000269292,"LRUIASUJJNMESX-UHFFFAOYSA-N",70306,"CHEBI:89118","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89118","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C17H14O7","HMDB29188///HMDB02432","http://www.hmdb.ca/metabolites/HMDB29188///http://www.hmdb.ca/metabolites/HMDB02432",null,"InChI=1S/C17H14O7/c1-22-12-5-8(3-4-9(12)18)11-6-10(19)15-13(24-11)7-14(23-2)16(20)17(15)21/h3-7,18,20-21H,1-2H3","LRUIASUJJNMESX-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111237","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111237","CPD-14103",330.0739528,"6-Hydroxyluteolin 7,3'-dimethyl ether","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-9(12)18)11-6-10(19)15-13(24-11)7-14(23-2)16(20)17(15)21/h3-7,18,20-21H,1-2H3","LRUIASUJJNMESX-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-9(12)18)11-6-10(19)15-13(24-11)7-14(23-2)16(20)17(15)21/h3-7,18,20-21H,1-2H3","LRUIASUJJNMESX-UHFFFAOYSA-N",0,1,0,10359254,"http://pubchem.ncbi.nlm.nih.gov/compound/10359254","lipidmaps","6-Hydroxyluteolin 7,3'-dimethyl ether///5,6,4'-Trihydroxy-7,3'-dimethoxyflavone///SCHEMBL6238427///LMPK12111237///ZINC14644839///5,6-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one///MCULE-9424290348///3',7-dimethoxy-5,6,4'-trihydroxyflavone///4',5,6-Trihydroxy-3',7-dimethoxyflavone///NP-011958",null,70306,"CHEBI:89118","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89118","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C17H14O7","HMDB29188///HMDB02432","http://www.hmdb.ca/metabolites/HMDB29188///http://www.hmdb.ca/metabolites/HMDB02432",null,"InChI=1S/C17H14O7/c1-22-12-5-8(3-4-9(12)18)11-6-10(19)15-13(24-11)7-14(23-2)16(20)17(15)21/h3-7,18,20-21H,1-2H3","LRUIASUJJNMESX-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111237","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111237","CPD-14103",330.0739528,"6-Hydroxyluteolin 7,3'-dimethyl ether","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-9(12)18)11-6-10(19)15-13(24-11)7-14(23-2)16(20)17(15)21/h3-7,18,20-21H,1-2H3","LRUIASUJJNMESX-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-9(12)18)11-6-10(19)15-13(24-11)7-14(23-2)16(20)17(15)21/h3-7,18,20-21H,1-2H3","LRUIASUJJNMESX-UHFFFAOYSA-N",0,1,0,10359254,"http://pubchem.ncbi.nlm.nih.gov/compound/10359254","lipidmaps","6-Hydroxyluteolin 7,3'-dimethyl ether///5,6,4'-Trihydroxy-7,3'-dimethoxyflavone///SCHEMBL6238427///LMPK12111237///ZINC14644839///5,6-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one///MCULE-9424290348///3',7-dimethoxy-5,6,4'-trihydroxyflavone///4',5,6-Trihydroxy-3',7-dimethoxyflavone///NP-011958",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(228.06533813476562, 27740.494140625), (229.03779602050781, 4248.41357421875), (230.08079528808594, 5618.2451171875), (232.06045532226562, 18420.544921875), (240.06552124023438, 20690.9375), (241.07333374023438, 79170.0546875), (242.04521179199219, 6313.08251953125), (242.08125305175781, 65545.59375), (243.05307006835938, 5853.3232421875), (243.08467102050781, 5660.39306640625), (244.06098937988281, 78948.359375), (245.0657958984375, 4205.2412109375), (255.05215454101562, 6437.38037109375), (256.06057739257812, 26288.017578125), (257.06842041015625, 14124.0712890625), (258.07681274414062, 66972.890625), (259.08352661132812, 39697.984375), (260.05648803710938, 13059.927734375), (269.06866455078125, 32617.373046875), (270.07568359375, 39178.51171875), (271.08404541015625, 7827.755859375), (272.05548095703125, 137638.578125), (273.06192016601562, 34261.22265625), (278.00567626953125, 4467.10693359375), (283.9844970703125, 17164.150390625), (286.07131958007812, 356137.59375), (287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OBPTWCJIAIXDRP-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.08328E-4,"OBPTWCJIAIXDRP-UHFFFAOYSA-N",85637,"CHEBI:89118","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89118","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C17H14O7","HMDB29188///HMDB02432","http://www.hmdb.ca/metabolites/HMDB29188///http://www.hmdb.ca/metabolites/HMDB02432",null,"InChI=1S/C17H14O7/c1-22-12-5-3-4-8(18)15(12)13-7-10(20)14-9(19)6-11(21)16(23-2)17(14)24-13/h3-7,18-19,21H,1-2H3","OBPTWCJIAIXDRP-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181","LMPK12111310","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111310","CPD-14103",330.0739528,"5,7,2'-Trihydroxy-8,6'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-12-5-3-4-8(18)15(12)13-7-10(20)14-9(19)6-11(21)16(23-2)17(14)24-13/h3-7,18-19,21H,1-2H3","OBPTWCJIAIXDRP-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-5-3-4-8(18)15(12)13-7-10(20)14-9(19)6-11(21)16(23-2)17(14)24-13/h3-7,18-19,21H,1-2H3","OBPTWCJIAIXDRP-UHFFFAOYSA-N",0,1,0,5322060,"http://pubchem.ncbi.nlm.nih.gov/compound/5322060","lipidmaps","5,7,2'-Trihydroxy-8,6'-dimethoxyflavone///AC1NT15I///SCHEMBL8814605///LMPK12111310///ZINC14644424///MCULE-7679878342///NP-016425///5,7-dihydroxy-2-(2-hydroxy-6-methoxyphenyl)-8-methoxychromen-4-one///2-(2-Hydroxy-6-methoxyphenyl)-5,7-dihydroxy-8-methoxy-4H-1-benzopyran-4-one",null,85637,"CHEBI:89118","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89118","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C17H14O7","HMDB29188///HMDB02432","http://www.hmdb.ca/metabolites/HMDB29188///http://www.hmdb.ca/metabolites/HMDB02432",null,"InChI=1S/C17H14O7/c1-22-12-5-3-4-8(18)15(12)13-7-10(20)14-9(19)6-11(21)16(23-2)17(14)24-13/h3-7,18-19,21H,1-2H3","OBPTWCJIAIXDRP-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181","LMPK12111310","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111310","CPD-14103",330.0739528,"5,7,2'-Trihydroxy-8,6'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-12-5-3-4-8(18)15(12)13-7-10(20)14-9(19)6-11(21)16(23-2)17(14)24-13/h3-7,18-19,21H,1-2H3","OBPTWCJIAIXDRP-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-5-3-4-8(18)15(12)13-7-10(20)14-9(19)6-11(21)16(23-2)17(14)24-13/h3-7,18-19,21H,1-2H3","OBPTWCJIAIXDRP-UHFFFAOYSA-N",0,1,0,5322060,"http://pubchem.ncbi.nlm.nih.gov/compound/5322060","lipidmaps","5,7,2'-Trihydroxy-8,6'-dimethoxyflavone///AC1NT15I///SCHEMBL8814605///LMPK12111310///ZINC14644424///MCULE-7679878342///NP-016425///5,7-dihydroxy-2-(2-hydroxy-6-methoxyphenyl)-8-methoxychromen-4-one///2-(2-Hydroxy-6-methoxyphenyl)-5,7-dihydroxy-8-methoxy-4H-1-benzopyran-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061237335205078, 2904.509765625), (66.14459228515625, 2800.801025390625), (67.054916381835938, 3681.272705078125), (70.872489929199219, 3221.425537109375), (77.340629577636719, 3704.404052734375), (91.054695129394531, 3809.1123046875), (95.049713134765625, 19942.8203125), (98.976043701171875, 4272.74169921875), (107.0498046875, 5454.7236328125), (120.04463195800781, 3336.01611328125), (121.02909088134766, 3661.580810546875), (125.92824554443359, 3815.80419921875), (130.06494140625, 5930.31298828125), (136.040283203125, 4710.82421875), (137.02369689941406, 6451.8037109375), (137.05900573730469, 3271.13134765625), (138.03138732910156, 7265.2509765625), (144.08103942871094, 6362.73779296875), (145.90570068359375, 3351.39013671875), (147.04443359375, 4219.23388671875), (150.05528259277344, 31890.880859375), (151.03915405273438, 18608.30078125), (154.06336975097656, 3091.904052734375), (156.71315002441406, 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(228.06533813476562, 27740.494140625), (229.03779602050781, 4248.41357421875), (230.08079528808594, 5618.2451171875), (232.06045532226562, 18420.544921875), (240.06552124023438, 20690.9375), (241.07333374023438, 79170.0546875), (242.04521179199219, 6313.08251953125), (242.08125305175781, 65545.59375), (243.05307006835938, 5853.3232421875), (243.08467102050781, 5660.39306640625), (244.06098937988281, 78948.359375), (245.0657958984375, 4205.2412109375), (255.05215454101562, 6437.38037109375), (256.06057739257812, 26288.017578125), (257.06842041015625, 14124.0712890625), (258.07681274414062, 66972.890625), (259.08352661132812, 39697.984375), (260.05648803710938, 13059.927734375), (269.06866455078125, 32617.373046875), (270.07568359375, 39178.51171875), (271.08404541015625, 7827.755859375), (272.05548095703125, 137638.578125), (273.06192016601562, 34261.22265625), (278.00567626953125, 4467.10693359375), (283.9844970703125, 17164.150390625), (286.07131958007812, 356137.59375), (287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JEIHCEATBDDAQS-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000248393,"JEIHCEATBDDAQS-UHFFFAOYSA-N",53975,"CHEBI:16964","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16964","A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position.","C17H14O7","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C17H14O7/c1-7-10(19)6-12-13(14(7)21)15(22)17(23-2)16(24-12)8-3-4-9(18)11(20)5-8/h3-6,18-21H,1-2H3","JEIHCEATBDDAQS-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088","LMPK12112722","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112722","CPD-254",330.0739528,"6-C-Methylquercetin 3-methyl ether","InChI=1S/C17H14O7/c1-7-10(19)6-12-13(14(7)21)15(22)17(23-2)16(24-12)8-3-4-9(18)11(20)5-8/h3-6,18-21H,1-2H3","JEIHCEATBDDAQS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-7-10(19)6-12-13(14(7)21)15(22)17(23-2)16(24-12)8-3-4-9(18)11(20)5-8/h3-6,18-21H,1-2H3","JEIHCEATBDDAQS-UHFFFAOYSA-N",0,1,0,44259678,"http://pubchem.ncbi.nlm.nih.gov/compound/44259678","lipidmaps","6-C-Methylquercetin 3-methyl ether///LMPK12112722///2-(3,4-Dihydroxyphenyl)-3-methoxy-5,7-dihydroxy-6-methyl-4H-1-benzopyran-4-one",null,53975,"CHEBI:16964","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16964","A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position.","C17H14O7","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C17H14O7/c1-7-10(19)6-12-13(14(7)21)15(22)17(23-2)16(24-12)8-3-4-9(18)11(20)5-8/h3-6,18-21H,1-2H3","JEIHCEATBDDAQS-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088","LMPK12112722","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112722","CPD-254",330.0739528,"6-C-Methylquercetin 3-methyl 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5-position.","C17H14O7","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3","BYGRZBWUKYXRHL-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088","LMPK12111424","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111424","CPD-254",330.0739528,"5,8,2'-Trihydroxy-6,7-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3","BYGRZBWUKYXRHL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3","BYGRZBWUKYXRHL-UHFFFAOYSA-N",0,1,0,156993,"http://pubchem.ncbi.nlm.nih.gov/compound/156993","lipidmaps","5,8,2'-Trihydroxy-6,7-dimethoxyflavone///77056-21-4///5,8-dihydroxy-2-(2-hydroxyphenyl)-6,7-dimethoxychromen-4-one///AC1L4H6N///AC1Q46BA///ZINC5998600///LMPK12111424///6,7-Dimethoxy-2',5,8-trihydroxyflavone///HE205213///KB-291744///4H-1-Benzopyran-4-one,5,8-dihydroxy-2- -6,7-dimethoxy-///4H-1-Benzopyran-4-one, 5,8-dihydroxy-2-(2-hydroxyphenyl)-6,7-dimethoxy-///4H-1-BENZOPYRAN-4-ONE,5,8-DIHYDROXY-2-(2-HYDROXYPHENYL)-6,7-DIMETHOXY -",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6-11-13(17-9(23-6)5-10(19)24-17)14(20)7-3-4-8(18)16(22-2)12(7)15(11)21/h3-4,6,9,17-18H,5H2,1-2H3/t6-,9-,17+/m1/s1","VQAHDQIOJTXEAY-WEWYWXMASA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-11-13(17-9(23-6)5-10(19)24-17)14(20)7-3-4-8(18)16(22-2)12(7)15(11)21/h3-4,6,9,17-18H,5H2,1-2H3","VQAHDQIOJTXEAY-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-11-13(17-9(23-6)5-10(19)24-17)14(20)7-3-4-8(18)16(22-2)12(7)15(11)21/h3-4,6,9,17-18H,5H2,1-2H3/t6-,9-,17+/m1/s1","VQAHDQIOJTXEAY-WEWYWXMASA-N",0,0,0,168481,"http://pubchem.ncbi.nlm.nih.gov/compound/168481","chebi","methyl methylsulfamate///Sulfamic acid, methyl-, methyl ester///methylsulfamic acid, methyl ester///26118-69-4///methyl N-methylsulfamate///AC1Q6XVQ///AC1L51XU///SCHEMBL284362///CHEBI:51873///CTK4F7103///AR-1L5725///Sulfamic acid,N-methyl-, methyl ester",null,168958,"CHEBI:51873","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51873","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6-11-13(17-9(23-6)5-10(19)24-17)14(20)7-3-4-8(18)16(22-2)12(7)15(11)21/h3-4,6,9,17-18H,5H2,1-2H3/t6-,9-,17+/m1/s1","VQAHDQIOJTXEAY-WEWYWXMASA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-11-13(17-9(23-6)5-10(19)24-17)14(20)7-3-4-8(18)16(22-2)12(7)15(11)21/h3-4,6,9,17-18H,5H2,1-2H3","VQAHDQIOJTXEAY-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-11-13(17-9(23-6)5-10(19)24-17)14(20)7-3-4-8(18)16(22-2)12(7)15(11)21/h3-4,6,9,17-18H,5H2,1-2H3/t6-,9-,17+/m1/s1","VQAHDQIOJTXEAY-WEWYWXMASA-N",0,0,0,168481,"http://pubchem.ncbi.nlm.nih.gov/compound/168481","chebi","methyl methylsulfamate///Sulfamic acid, methyl-, methyl ester///methylsulfamic acid, methyl ester///26118-69-4///methyl 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description","C17H14O7","HMDB00251","http://www.hmdb.ca/metabolites/HMDB00251",null,"InChI=1S/C17H14O7/c1-6-13(19)11-12(17(24-3)14(6)20)16(22)10-8(15(11)21)4-7(23-2)5-9(10)18/h4-5,18-20H,1-3H3","ZDNSTRKFXBMLND-UHFFFAOYSA-N",null,"C00245","http://www.genome.jp/dbget-bin/www_bget?C00245",null,null,"TAURINE",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-13(19)11-12(17(24-3)14(6)20)16(22)10-8(15(11)21)4-7(23-2)5-9(10)18/h4-5,18-20H,1-3H3","ZDNSTRKFXBMLND-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-13(19)11-12(17(24-3)14(6)20)16(22)10-8(15(11)21)4-7(23-2)5-9(10)18/h4-5,18-20H,1-3H3","ZDNSTRKFXBMLND-UHFFFAOYSA-N",0,0,0,1123,"http://pubchem.ncbi.nlm.nih.gov/compound/1123","chebi///msmls///wikidata///metacyc///hmdb","taurine///2-aminoethanesulfonic acid///107-35-7///L-Taurine///tauphon///2-Aminoethylsulfonic acid///2-Sulfoethylamine///Ethanesulfonic acid, 2-amino-///O-Due///Aminoethanesulfonic acid///aminoethylsulfonic acid///beta-Aminoethylsulfonic acid///taufon///2-aminoethane-1-sulfonic acid///Taurinum [Latin]///Taurina [Spanish]///Aminoethylsulfonate///Taurine [INN]///b-Aminoethylsulfonate///1-Aminoethane-2-sulfonic acid///FEMA No. 3813///2-Aminoethylsulfonate///CCRIS 4721///AI3-18307///beta-Aminoethylsulfonate///NCI-C60606///b-Aminoethylsulfonic acid///NSC32428///UNII-1EQV5MLY3D///1-Aminoethane-2-sulfonate///2-aminoethane sulfonic acid///2-aminoethanesulfonate///C2H7NO3S///.beta.-Aminoethylsulfonic acid///CHEBI:15891///XOAAWQZATWQOTB-UHFFFAOYSA-N///EINECS 203-483-8///NSC 32428///107-35-7, 2-Aminoethanesulfonic acid///NCGC00015997-06///DSSTox_CID_1304///DSSTox_RID_76069///DSSTox_GSID_21304///91105-79-2///CAS-107-35-7///SMR000326743///TAU///Taukard///Taurina///Taurinum",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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Isolated from  Mimosa diplotricha, it exhibits cytotoxic activity against human cancer cell lines.","C17H14O7","HMDB00251","http://www.hmdb.ca/metabolites/HMDB00251",null,"InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3","LLXQONIKJLTKCF-UHFFFAOYSA-N",null,"C00245","http://www.genome.jp/dbget-bin/www_bget?C00245","LMPK12111608","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111608","TAURINE",330.0739528,"7,3',4'-Trihydroxy-3,8-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3","LLXQONIKJLTKCF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3","LLXQONIKJLTKCF-UHFFFAOYSA-N",0,1,0,44258704,"http://pubchem.ncbi.nlm.nih.gov/compound/44258704","chebi///lipidmaps","7,3',4'-Trihydroxy-3,8-dimethoxyflavone///CHEBI:69452///LMPK12111608///2-(3,4-dihydroxyphenyl)-7-hydroxy-3,8-dimethoxy-4H-chromen-4-one",null,68857,"CHEBI:69452","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69452","A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 7, 3' and 4' and methoxy groups at positions 3 and 8. Isolated from  Mimosa diplotricha, it exhibits cytotoxic activity against human cancer cell lines.","C17H14O7","HMDB00251","http://www.hmdb.ca/metabolites/HMDB00251",null,"InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3","LLXQONIKJLTKCF-UHFFFAOYSA-N",null,"C00245","http://www.genome.jp/dbget-bin/www_bget?C00245","LMPK12111608","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111608","TAURINE",330.0739528,"7,3',4'-Trihydroxy-3,8-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3","LLXQONIKJLTKCF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3","LLXQONIKJLTKCF-UHFFFAOYSA-N",0,1,0,44258704,"http://pubchem.ncbi.nlm.nih.gov/compound/44258704","chebi///lipidmaps","7,3',4'-Trihydroxy-3,8-dimethoxyflavone///CHEBI:69452///LMPK12111608///2-(3,4-dihydroxyphenyl)-7-hydroxy-3,8-dimethoxy-4H-chromen-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CCHPJCPXKXVLAS-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.942336E-3,"CCHPJCPXKXVLAS-UHFFFAOYSA-N",14212,"CHEBI:27913","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27913",null,"C17H14O7","HMDB06293","http://www.hmdb.ca/metabolites/HMDB06293",null,"InChI=1S/C17H14O7/c1-22-16-10(18)9-11(19)17(23-2)14(8-6-4-3-5-7-8)24-15(9)12(20)13(16)21/h3-7,18,20-21H,1-2H3","CCHPJCPXKXVLAS-UHFFFAOYSA-N",null,"C02045","http://www.genome.jp/dbget-bin/www_bget?C02045","LMPK12113299","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113299","ERYTHRULOSE",330.0739528,"5,7,8-Trihydroxy-3,6-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-10(18)9-11(19)17(23-2)14(8-6-4-3-5-7-8)24-15(9)12(20)13(16)21/h3-7,18,20-21H,1-2H3","CCHPJCPXKXVLAS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-10(18)9-11(19)17(23-2)14(8-6-4-3-5-7-8)24-15(9)12(20)13(16)21/h3-7,18,20-21H,1-2H3","CCHPJCPXKXVLAS-UHFFFAOYSA-N",0,1,0,44260048,"http://pubchem.ncbi.nlm.nih.gov/compound/44260048","lipidmaps","5,7,8-Trihydroxy-3,6-dimethoxyflavone///LMPK12113299",null,14212,"CHEBI:27913","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27913",null,"C17H14O7","HMDB06293","http://www.hmdb.ca/metabolites/HMDB06293",null,"InChI=1S/C17H14O7/c1-22-16-10(18)9-11(19)17(23-2)14(8-6-4-3-5-7-8)24-15(9)12(20)13(16)21/h3-7,18,20-21H,1-2H3","CCHPJCPXKXVLAS-UHFFFAOYSA-N",null,"C02045","http://www.genome.jp/dbget-bin/www_bget?C02045","LMPK12113299","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113299","ERYTHRULOSE",330.0739528,"5,7,8-Trihydroxy-3,6-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-10(18)9-11(19)17(23-2)14(8-6-4-3-5-7-8)24-15(9)12(20)13(16)21/h3-7,18,20-21H,1-2H3","CCHPJCPXKXVLAS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-10(18)9-11(19)17(23-2)14(8-6-4-3-5-7-8)24-15(9)12(20)13(16)21/h3-7,18,20-21H,1-2H3","CCHPJCPXKXVLAS-UHFFFAOYSA-N",0,1,0,44260048,"http://pubchem.ncbi.nlm.nih.gov/compound/44260048","lipidmaps","5,7,8-Trihydroxy-3,6-dimethoxyflavone///LMPK12113299",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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threose.","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-22-16-12(21)7-14-15(17(16)23-2)11(20)6-13(24-14)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","YSPUEGILIMCUPB-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111234","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111234","THREOSE",330.0739528,"6-Hydroxyluteolin 5,6-dimethyl ether","InChI=1S/C17H14O7/c1-22-16-12(21)7-14-15(17(16)23-2)11(20)6-13(24-14)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","YSPUEGILIMCUPB-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-12(21)7-14-15(17(16)23-2)11(20)6-13(24-14)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","YSPUEGILIMCUPB-UHFFFAOYSA-N",0,1,0,5379095,"http://pubchem.ncbi.nlm.nih.gov/compound/5379095","lipidmaps","6-Hydroxyluteolin 5,6-dimethyl ether///5,6-Dimethoxy-7,3',4'-trihydroxyflavone///AC1NTE3D///SCHEMBL8064387///YSPUEGILIMCUPB-UHFFFAOYSA-N///LMPK12111234///2-(3,4-dihydroxyphenyl)-7-hydroxy-5,6-dimethoxychromen-4-one///2-(3,4-Dihydroxyphenyl)-7-hydroxy-5,6-dimethoxy-4H-chromen-4-one #",null,150253,"CHEBI:28587","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28587","The D-stereoisomer of threose.","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-22-16-12(21)7-14-15(17(16)23-2)11(20)6-13(24-14)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","YSPUEGILIMCUPB-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111234","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111234","THREOSE",330.0739528,"6-Hydroxyluteolin 5,6-dimethyl ether","InChI=1S/C17H14O7/c1-22-16-12(21)7-14-15(17(16)23-2)11(20)6-13(24-14)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","YSPUEGILIMCUPB-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-12(21)7-14-15(17(16)23-2)11(20)6-13(24-14)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","YSPUEGILIMCUPB-UHFFFAOYSA-N",0,1,0,5379095,"http://pubchem.ncbi.nlm.nih.gov/compound/5379095","lipidmaps","6-Hydroxyluteolin 5,6-dimethyl ether///5,6-Dimethoxy-7,3',4'-trihydroxyflavone///AC1NTE3D///SCHEMBL8064387///YSPUEGILIMCUPB-UHFFFAOYSA-N///LMPK12111234///2-(3,4-dihydroxyphenyl)-7-hydroxy-5,6-dimethoxychromen-4-one///2-(3,4-Dihydroxyphenyl)-7-hydroxy-5,6-dimethoxy-4H-chromen-4-one #",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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group.","C17H14O7","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C17H14O7/c1-20-15-10(18)3-2-8-14(15)21-6-17(19)9-4-12-13(23-7-22-12)5-11(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3","MWQPAELXDZZOEN-UHFFFAOYSA-N",{"$nulls":3},"LMPK12070136","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12070136","CPD-8132",330.0739528,"Tephrocarpin","InChI=1S/C17H14O7/c1-20-15-10(18)3-2-8-14(15)21-6-17(19)9-4-12-13(23-7-22-12)5-11(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3","MWQPAELXDZZOEN-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-20-15-10(18)3-2-8-14(15)21-6-17(19)9-4-12-13(23-7-22-12)5-11(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3","MWQPAELXDZZOEN-UHFFFAOYSA-N",0,1,0,44257490,"http://pubchem.ncbi.nlm.nih.gov/compound/44257490","lipidmaps","Tephrocarpin///3,6a-Dihydroxy-4-methoxy-8,9-methylenedioxypterocarpan///LMPK12070136///PL072583///17-METHOXY-5,7,11,19-TETRAOXAPENTACYCLO[10.8.0.0(2),(1)?.0?,?.0(1)(3),(1)?]ICOSA-2,4(8),9,13(18),14,16-HEXAENE-1,16-DIOL",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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0.00054857990946]",0.000182629,"PAGBIWRSIJRQBS-UHFFFAOYSA-N",91761,{"$nulls":3},"C17H14O7","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C17H14O7/c1-22-12-7-13(23-2)16(21)17-15(12)9(6-14(20)24-17)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","PAGBIWRSIJRQBS-UHFFFAOYSA-N",{"$nulls":3},"LMPK12100054","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12100054",null,330.0739528,"8,3',4'-Trihydroxy-5,7-dimethoxy-4-phenylcoumarin","InChI=1S/C17H14O7/c1-22-12-7-13(23-2)16(21)17-15(12)9(6-14(20)24-17)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","PAGBIWRSIJRQBS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-7-13(23-2)16(21)17-15(12)9(6-14(20)24-17)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","PAGBIWRSIJRQBS-UHFFFAOYSA-N",0,1,0,14309739,"http://pubchem.ncbi.nlm.nih.gov/compound/14309739","lipidmaps","8,3',4'-Trihydroxy-5,7-dimethoxy-4-phenylcoumarin///LMPK12100054///4-(3,4-Dihydroxyphenyl)-5,7-dimethoxy-8-hydroxy-2H-1-benzopyran-2-one",null,91761,{"$nulls":3},"C17H14O7","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C17H14O7/c1-22-12-7-13(23-2)16(21)17-15(12)9(6-14(20)24-17)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","PAGBIWRSIJRQBS-UHFFFAOYSA-N",{"$nulls":3},"LMPK12100054","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12100054",null,330.0739528,"8,3',4'-Trihydroxy-5,7-dimethoxy-4-phenylcoumarin","InChI=1S/C17H14O7/c1-22-12-7-13(23-2)16(21)17-15(12)9(6-14(20)24-17)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","PAGBIWRSIJRQBS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-7-13(23-2)16(21)17-15(12)9(6-14(20)24-17)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","PAGBIWRSIJRQBS-UHFFFAOYSA-N",0,1,0,14309739,"http://pubchem.ncbi.nlm.nih.gov/compound/14309739","lipidmaps","8,3',4'-Trihydroxy-5,7-dimethoxy-4-phenylcoumarin///LMPK12100054///4-(3,4-Dihydroxyphenyl)-5,7-dimethoxy-8-hydroxy-2H-1-benzopyran-2-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6(24-2)12-11(20)5-9-14(16(12)22)17(23)13-8(15(9)21)3-7(18)4-10(13)19/h3-6,18-20,22H,1-2H3/t6-/m1/s1","YUVCACNTQJHROF-ZCFIWIBFSA-N",{"$nulls":6},330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6(24-2)12-11(20)5-9-14(16(12)22)17(23)13-8(15(9)21)3-7(18)4-10(13)19/h3-6,18-20,22H,1-2H3","YUVCACNTQJHROF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6(24-2)12-11(20)5-9-14(16(12)22)17(23)13-8(15(9)21)3-7(18)4-10(13)19/h3-6,18-20,22H,1-2H3/t6-/m1/s1","YUVCACNTQJHROF-ZCFIWIBFSA-N",0,0,0,5460672,"http://pubchem.ncbi.nlm.nih.gov/compound/5460672","chebi","L-Threose///(2R,3S)-2,3,4-trihydroxybutanal///95-44-3///L-threo-tetrose///UNII-MHH79K1BVR///L-Threofuranose///l(+)-threose///Threose, L-///AC1NUTJM///Butanal, 2,3,4-trihydroxy-, (2R,3S)-rel-///MHH79K1BVR///SCHEMBL117909///T7642_SIGMA///CHEBI:21405///CTK5H7758///ZINC1760171///EINECS 202-419-6///6454AC///WURCS=1.0/1,0/[o21h]///AJ-31568///AK122597///CJ-29771///OR036853///OR380352///KB-206496///J-200002///F49E7756-40E6-4325-AABD-CAE8087B66F9///UNII-B74AT64234 component YTBSYETUWUMLBZ-IMJSIDKUSA-N///473-94-9///547-71-7",null,184639,"CHEBI:21405","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21405","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6(24-2)12-11(20)5-9-14(16(12)22)17(23)13-8(15(9)21)3-7(18)4-10(13)19/h3-6,18-20,22H,1-2H3/t6-/m1/s1","YUVCACNTQJHROF-ZCFIWIBFSA-N",{"$nulls":6},330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6(24-2)12-11(20)5-9-14(16(12)22)17(23)13-8(15(9)21)3-7(18)4-10(13)19/h3-6,18-20,22H,1-2H3","YUVCACNTQJHROF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6(24-2)12-11(20)5-9-14(16(12)22)17(23)13-8(15(9)21)3-7(18)4-10(13)19/h3-6,18-20,22H,1-2H3/t6-/m1/s1","YUVCACNTQJHROF-ZCFIWIBFSA-N",0,0,0,5460672,"http://pubchem.ncbi.nlm.nih.gov/compound/5460672","chebi","L-Threose///(2R,3S)-2,3,4-trihydroxybutanal///95-44-3///L-threo-tetrose///UNII-MHH79K1BVR///L-Threofuranose///l(+)-threose///Threose, L-///AC1NUTJM///Butanal, 2,3,4-trihydroxy-, (2R,3S)-rel-///MHH79K1BVR///SCHEMBL117909///T7642_SIGMA///CHEBI:21405///CTK5H7758///ZINC1760171///EINECS 202-419-6///6454AC///WURCS=1.0/1,0/[o21h]///AJ-31568///AK122597///CJ-29771///OR036853///OR380352///KB-206496///J-200002///F49E7756-40E6-4325-AABD-CAE8087B66F9///UNII-B74AT64234 component YTBSYETUWUMLBZ-IMJSIDKUSA-N///473-94-9///547-71-7",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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a major in vivo degradation product of ascorbate.","C17H14O7","HMDB30696","http://www.hmdb.ca/metabolites/HMDB30696",null,"InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","SYGUVOLSUJYPPS-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111444","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111444","CPD-10434",330.0739528,"Demethoxysudachitin","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","SYGUVOLSUJYPPS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","SYGUVOLSUJYPPS-UHFFFAOYSA-N",0,1,0,3083845,"http://pubchem.ncbi.nlm.nih.gov/compound/3083845","lipidmaps///hmdb","Demethoxysudachitin///Desmethoxysudachitin///CHEMBL476120///5,7,4'-Trihydroxy-6,8-dimethoxyflavone///4323-80-2///5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-chromen-4-one///3'-Demethoxysudachitin///AC1MJ1EF///SCHEMBL2180082///CTK1D6036///BDBM50412280///LMPK12111444///4',5,7-Trihydroxy-6,8-dimethoxyflavone///5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxychromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-phenyl)-6,8-dimethoxy-chromen-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-",null,117368,"CHEBI:21405","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21405","The L-stereoisomer of threose; a major in vivo degradation product of ascorbate.","C17H14O7","HMDB30696","http://www.hmdb.ca/metabolites/HMDB30696",null,"InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","SYGUVOLSUJYPPS-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111444","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111444","CPD-10434",330.0739528,"Demethoxysudachitin","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","SYGUVOLSUJYPPS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","SYGUVOLSUJYPPS-UHFFFAOYSA-N",0,1,0,3083845,"http://pubchem.ncbi.nlm.nih.gov/compound/3083845","lipidmaps///hmdb","Demethoxysudachitin///Desmethoxysudachitin///CHEMBL476120///5,7,4'-Trihydroxy-6,8-dimethoxyflavone///4323-80-2///5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-chromen-4-one///3'-Demethoxysudachitin///AC1MJ1EF///SCHEMBL2180082///CTK1D6036///BDBM50412280///LMPK12111444///4',5,7-Trihydroxy-6,8-dimethoxyflavone///5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxychromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-phenyl)-6,8-dimethoxy-chromen-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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ethyl.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3","MYMGKIQXYXSRIJ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112641","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112641","CPD-14947",330.0739528,"Rhamnazin","InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3","MYMGKIQXYXSRIJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3","MYMGKIQXYXSRIJ-UHFFFAOYSA-N",0,1,0,5320945,"http://pubchem.ncbi.nlm.nih.gov/compound/5320945","lipidmaps///wikidata///metacyc","Rhamnazin///3',7-Dimethylquercetin///7,3'-Dimethylquercetin///552-54-5///7,3'-Di-O-methylquercetin///UNII-276CK9GP9Y///CHEMBL457148///NSC678106///3,4',5-Trihydroxy-3',7-dimethoxyflavone///3,5,4'-Trihydroxy-7,3'-dimethoxyflavone///Flavone, 3,4',5-trihydroxy-3',7-dimethoxy-///Rhamnacine///Ambap552-54-5///SCHEMBL39443///3',7-Di-O-methyl Quercetin///276CK9GP9Y///AC1NT012///quercetin 7,3'-dimethyl ether///Quercetin 3',7-Dimethyl ether///CTK5A3296///MYMGKIQXYXSRIJ-UHFFFAOYSA-N///ZINC6403375///BDBM50292355///LMPK12112641///NSC-678106///3,4'-Trihydroxy-7,3'-dimethoxyflavone///HE062477///HE351956///NCI60_027977///C.I. 75700///FT-0667551///3,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONE///3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one///3,5-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one///3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one///3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-///Flavone, 3,4',5-trihydroxy-3',7-dimethoxy-3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one -->",null,78399,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3","MYMGKIQXYXSRIJ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112641","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112641","CPD-14947",330.0739528,"Rhamnazin","InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3","MYMGKIQXYXSRIJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3","MYMGKIQXYXSRIJ-UHFFFAOYSA-N",0,1,0,5320945,"http://pubchem.ncbi.nlm.nih.gov/compound/5320945","lipidmaps///wikidata///metacyc","Rhamnazin///3',7-Dimethylquercetin///7,3'-Dimethylquercetin///552-54-5///7,3'-Di-O-methylquercetin///UNII-276CK9GP9Y///CHEMBL457148///NSC678106///3,4',5-Trihydroxy-3',7-dimethoxyflavone///3,5,4'-Trihydroxy-7,3'-dimethoxyflavone///Flavone, 3,4',5-trihydroxy-3',7-dimethoxy-///Rhamnacine///Ambap552-54-5///SCHEMBL39443///3',7-Di-O-methyl Quercetin///276CK9GP9Y///AC1NT012///quercetin 7,3'-dimethyl ether///Quercetin 3',7-Dimethyl ether///CTK5A3296///MYMGKIQXYXSRIJ-UHFFFAOYSA-N///ZINC6403375///BDBM50292355///LMPK12112641///NSC-678106///3,4'-Trihydroxy-7,3'-dimethoxyflavone///HE062477///HE351956///NCI60_027977///C.I. 75700///FT-0667551///3,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONE///3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one///3,5-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one///3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one///3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-///Flavone, 3,4',5-trihydroxy-3',7-dimethoxy-3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one -->",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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methanol.","C17H14O7","HMDB30480","http://www.hmdb.ca/metabolites/HMDB30480",null,"InChI=1S/C17H14O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h6,16,20H,2-5H2,1H3/t16-,17-/m1/s1","OQLKWHFMUPJCJY-IAGOWNOFSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181","LMFA01050400","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050400","CPD-7038",330.0739528,"UNII-U3L0HCE5OI","InChI=1S/C17H14O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h6,16,20H,2-5H2,1H3","OQLKWHFMUPJCJY-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h6,16,20H,2-5H2,1H3/t16-,17-/m1/s1","OQLKWHFMUPJCJY-IAGOWNOFSA-N",0,1,0,10903619,"http://pubchem.ncbi.nlm.nih.gov/compound/10903619","hmdb","UNII-U3L0HCE5OI///U3L0HCE5OI///6885-57-0///EINECS 229-989-9///BRN 1440986///BIA4313///ZINC402709///ZINC00402709///ZB012915///(3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0;{2,9}.0;{3,7}.0;{13,17}]nonadeca-1,9,11,13(17)-tetraene-16,18-dione",null,89338,"CHEBI:36532///CHEBI:19315","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19315","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C17H14O7","HMDB30480","http://www.hmdb.ca/metabolites/HMDB30480",null,"InChI=1S/C17H14O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h6,16,20H,2-5H2,1H3/t16-,17-/m1/s1","OQLKWHFMUPJCJY-IAGOWNOFSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181","LMFA01050400","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050400","CPD-7038",330.0739528,"UNII-U3L0HCE5OI","InChI=1S/C17H14O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h6,16,20H,2-5H2,1H3","OQLKWHFMUPJCJY-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h6,16,20H,2-5H2,1H3/t16-,17-/m1/s1","OQLKWHFMUPJCJY-IAGOWNOFSA-N",0,1,0,10903619,"http://pubchem.ncbi.nlm.nih.gov/compound/10903619","hmdb","UNII-U3L0HCE5OI///U3L0HCE5OI///6885-57-0///EINECS 229-989-9///BRN 1440986///BIA4313///ZINC402709///ZINC00402709///ZB012915///(3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0;{2,9}.0;{3,7}.0;{13,17}]nonadeca-1,9,11,13(17)-tetraene-16,18-dione",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C17H14O7","HMDB02601","http://www.hmdb.ca/metabolites/HMDB02601",null,"InChI=1S/C17H14O7/c1-22-16-11(19)9-10(18)12(20)14(8-6-4-3-5-7-8)24-15(9)17(23-2)13(16)21/h3-7,19-21H,1-2H3","OAFYQEVUFFOPBR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12113292","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113292",null,330.0739528,"3,5,7-Trihydroxy-6,8-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-11(19)9-10(18)12(20)14(8-6-4-3-5-7-8)24-15(9)17(23-2)13(16)21/h3-7,19-21H,1-2H3","OAFYQEVUFFOPBR-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-11(19)9-10(18)12(20)14(8-6-4-3-5-7-8)24-15(9)17(23-2)13(16)21/h3-7,19-21H,1-2H3","OAFYQEVUFFOPBR-UHFFFAOYSA-N",0,1,0,15290459,"http://pubchem.ncbi.nlm.nih.gov/compound/15290459","lipidmaps","3,5,7-Trihydroxy-6,8-dimethoxyflavone///4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-6,8-dimethoxy-2-phenyl-///SCHEMBL4627830///CTK1B8681///LMPK12113292///HE193215///33183-51-6",null,85344,"CHEBI:36532///CHEBI:19315","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19315","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C17H14O7","HMDB02601","http://www.hmdb.ca/metabolites/HMDB02601",null,"InChI=1S/C17H14O7/c1-22-16-11(19)9-10(18)12(20)14(8-6-4-3-5-7-8)24-15(9)17(23-2)13(16)21/h3-7,19-21H,1-2H3","OAFYQEVUFFOPBR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12113292","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113292",null,330.0739528,"3,5,7-Trihydroxy-6,8-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-11(19)9-10(18)12(20)14(8-6-4-3-5-7-8)24-15(9)17(23-2)13(16)21/h3-7,19-21H,1-2H3","OAFYQEVUFFOPBR-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-11(19)9-10(18)12(20)14(8-6-4-3-5-7-8)24-15(9)17(23-2)13(16)21/h3-7,19-21H,1-2H3","OAFYQEVUFFOPBR-UHFFFAOYSA-N",0,1,0,15290459,"http://pubchem.ncbi.nlm.nih.gov/compound/15290459","lipidmaps","3,5,7-Trihydroxy-6,8-dimethoxyflavone///4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-6,8-dimethoxy-2-phenyl-///SCHEMBL4627830///CTK1B8681///LMPK12113292///HE193215///33183-51-6",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(228.06533813476562, 27740.494140625), (229.03779602050781, 4248.41357421875), (230.08079528808594, 5618.2451171875), (232.06045532226562, 18420.544921875), (240.06552124023438, 20690.9375), (241.07333374023438, 79170.0546875), (242.04521179199219, 6313.08251953125), (242.08125305175781, 65545.59375), (243.05307006835938, 5853.3232421875), (243.08467102050781, 5660.39306640625), (244.06098937988281, 78948.359375), (245.0657958984375, 4205.2412109375), (255.05215454101562, 6437.38037109375), (256.06057739257812, 26288.017578125), (257.06842041015625, 14124.0712890625), (258.07681274414062, 66972.890625), (259.08352661132812, 39697.984375), (260.05648803710938, 13059.927734375), (269.06866455078125, 32617.373046875), (270.07568359375, 39178.51171875), (271.08404541015625, 7827.755859375), (272.05548095703125, 137638.578125), (273.06192016601562, 34261.22265625), (278.00567626953125, 4467.10693359375), (283.9844970703125, 17164.150390625), (286.07131958007812, 356137.59375), (287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WPCVRWVBBXIRMA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.37e-05,"d":"4.37E-05"},"WPCVRWVBBXIRMA-UHFFFAOYSA-N",135924,"CHEBI:27904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27904","The D-enantiomer of erythrose.","C17H14O7","HMDB30475","http://www.hmdb.ca/metabolites/HMDB30475",null,"InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3","WPCVRWVBBXIRMA-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",null,null,"ERYTHROSE",330.0739528,"1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR-cis)-","InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3","WPCVRWVBBXIRMA-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3","WPCVRWVBBXIRMA-UHFFFAOYSA-N",0,1,0,23670,"http://pubchem.ncbi.nlm.nih.gov/compound/23670","hmdb","1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR-cis)-///1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a.alpha.,9,10,10a.alpha.-hexahydro-5-methoxy-///CCRIS 4936///HSDB 3456///EINECS 230-643-4///AC1L2MTL///Ambotz7241-98-7///SCHEMBL935567///WPCVRWVBBXIRMA-UHFFFAOYSA-N///(7AR,cis)3,4,7a,9,10,10a-hexahydro-5-methoxy-1H,12H-furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)chromene-1,12-dione///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione, 3,4,7a-alpha,9,10,10a-alpha-hexahydro-5-methoxy-///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione,3,4,7aalpha,9,10,10aalpha-hexahydro-5-methoxy-///1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR,10aS)-///3,4,7aalpha,9,10,10aalpha-Hexahydro-5-methoxy-1H,12H-furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)-benzopyran-1,12-dione///LS-70762///PL006318///FT-0621935///3B1-007657///11-METHOXY-6,8,16,20-TETRAOXAPENTACYCLO[10.8.0.0(2),?.0(3),?.0(1)(3),(1)?]ICOSA-1,9,11,13(18)-TETRAENE-17,19-DIONE///11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0;{2,9}.0;{3,7}.0;{13,18}]icosa-1,9,11,13(18)-tetraene-17,19-dione///11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0?,?.0?,?.0??,??]icosa-1,9,11,13(18)-tetraene-17,19-dione///5-Methoxy-3,4,7a,9,10,10a-hexahydro-1H,12H-furo[3',2':4,5]furo[2,3-H]pyrano[3,4-c]chromene-1,12-dione #",null,135924,"CHEBI:27904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27904","The D-enantiomer of erythrose.","C17H14O7","HMDB30475","http://www.hmdb.ca/metabolites/HMDB30475",null,"InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3","WPCVRWVBBXIRMA-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",null,null,"ERYTHROSE",330.0739528,"1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR-cis)-","InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3","WPCVRWVBBXIRMA-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3","WPCVRWVBBXIRMA-UHFFFAOYSA-N",0,1,0,23670,"http://pubchem.ncbi.nlm.nih.gov/compound/23670","hmdb","1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR-cis)-///1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a.alpha.,9,10,10a.alpha.-hexahydro-5-methoxy-///CCRIS 4936///HSDB 3456///EINECS 230-643-4///AC1L2MTL///Ambotz7241-98-7///SCHEMBL935567///WPCVRWVBBXIRMA-UHFFFAOYSA-N///(7AR,cis)3,4,7a,9,10,10a-hexahydro-5-methoxy-1H,12H-furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)chromene-1,12-dione///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione, 3,4,7a-alpha,9,10,10a-alpha-hexahydro-5-methoxy-///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione,3,4,7aalpha,9,10,10aalpha-hexahydro-5-methoxy-///1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR,10aS)-///3,4,7aalpha,9,10,10aalpha-Hexahydro-5-methoxy-1H,12H-furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)-benzopyran-1,12-dione///LS-70762///PL006318///FT-0621935///3B1-007657///11-METHOXY-6,8,16,20-TETRAOXAPENTACYCLO[10.8.0.0(2),?.0(3),?.0(1)(3),(1)?]ICOSA-1,9,11,13(18)-TETRAENE-17,19-DIONE///11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0;{2,9}.0;{3,7}.0;{13,18}]icosa-1,9,11,13(18)-tetraene-17,19-dione///11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0?,?.0?,?.0??,??]icosa-1,9,11,13(18)-tetraene-17,19-dione///5-Methoxy-3,4,7a,9,10,10a-hexahydro-1H,12H-furo[3',2':4,5]furo[2,3-H]pyrano[3,4-c]chromene-1,12-dione #",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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erythrose.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-16-14(21)13(20)12-10(19)7-11(24-15(12)17(16)23-2)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","DAUMHRNXYGHXIC-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111445","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111445","ERYTHROSE",330.0739528,"Thymusin","InChI=1S/C17H14O7/c1-22-16-14(21)13(20)12-10(19)7-11(24-15(12)17(16)23-2)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","DAUMHRNXYGHXIC-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-14(21)13(20)12-10(19)7-11(24-15(12)17(16)23-2)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","DAUMHRNXYGHXIC-UHFFFAOYSA-N",0,1,0,628895,"http://pubchem.ncbi.nlm.nih.gov/compound/628895","lipidmaps","Thymusin///CHEMBL478426///5,6,4'-Trihydroxy-7,8-dimethoxyflavone///AC1LCG22///DAUMHRNXYGHXIC-UHFFFAOYSA-N///BDBM50412277///LMPK12111445///5,6-dihydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one///5,6-Dihydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxy-4H-chromen-4-one #",null,20160,"CHEBI:27904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27904","The D-enantiomer of erythrose.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-16-14(21)13(20)12-10(19)7-11(24-15(12)17(16)23-2)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","DAUMHRNXYGHXIC-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111445","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111445","ERYTHROSE",330.0739528,"Thymusin","InChI=1S/C17H14O7/c1-22-16-14(21)13(20)12-10(19)7-11(24-15(12)17(16)23-2)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","DAUMHRNXYGHXIC-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-14(21)13(20)12-10(19)7-11(24-15(12)17(16)23-2)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","DAUMHRNXYGHXIC-UHFFFAOYSA-N",0,1,0,628895,"http://pubchem.ncbi.nlm.nih.gov/compound/628895","lipidmaps","Thymusin///CHEMBL478426///5,6,4'-Trihydroxy-7,8-dimethoxyflavone///AC1LCG22///DAUMHRNXYGHXIC-UHFFFAOYSA-N///BDBM50412277///LMPK12111445///5,6-dihydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one///5,6-Dihydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxy-4H-chromen-4-one #",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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acid.","C17H14O7","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1","JCMPRFCVZKOFIT-KRWDZBQOSA-N",null,"C03036","http://www.genome.jp/dbget-bin/www_bget?C03036",null,null,"CPD-1901",330.0739528,"(+)-Bisdechlorogeodin","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1","JCMPRFCVZKOFIT-KRWDZBQOSA-N",0,1,0,6857342,"http://pubchem.ncbi.nlm.nih.gov/compound/6857342","chebi///metacyc","(+)-Bisdechlorogeodin///(2S)-bisdechlorogeodin///methyl (2S)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate///AC1OAGF2///CHEBI:15390///59092-96-5///ZINC6069874///C03036///methyl 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acid.","C17H14O7","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1","JCMPRFCVZKOFIT-KRWDZBQOSA-N",null,"C03036","http://www.genome.jp/dbget-bin/www_bget?C03036",null,null,"CPD-1901",330.0739528,"(+)-Bisdechlorogeodin","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1","JCMPRFCVZKOFIT-KRWDZBQOSA-N",0,1,0,6857342,"http://pubchem.ncbi.nlm.nih.gov/compound/6857342","chebi///metacyc","(+)-Bisdechlorogeodin///(2S)-bisdechlorogeodin///methyl (2S)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate///AC1OAGF2///CHEBI:15390///59092-96-5///ZINC6069874///C03036///methyl 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acid.","C17H14O7","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)14(20)17(23-2)15(21)16(12)24-11/h3-7,19-21H,1-2H3","ADYFNEZQEKBCJL-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMPK12111446","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111446",null,330.0739528,"5,6,8-Trihydroxy-7,4'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)14(20)17(23-2)15(21)16(12)24-11/h3-7,19-21H,1-2H3","ADYFNEZQEKBCJL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)14(20)17(23-2)15(21)16(12)24-11/h3-7,19-21H,1-2H3","ADYFNEZQEKBCJL-UHFFFAOYSA-N",0,1,0,14396676,"http://pubchem.ncbi.nlm.nih.gov/compound/14396676","lipidmaps","5,6,8-Trihydroxy-7,4'-dimethoxyflavone///CHEMBL2235238///LMPK12111446",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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Isolated from Combretum quadrangulare, it exhibits antineoplastic activity.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","ZSPZNFOLWQEVQJ-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMPK12112761","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112761",null,330.0739528,"33429-83-3","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","ZSPZNFOLWQEVQJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","ZSPZNFOLWQEVQJ-UHFFFAOYSA-N",0,1,0,5380905,"http://pubchem.ncbi.nlm.nih.gov/compound/5380905","chebi///lipidmaps","33429-83-3///Quercetin 3,4'-dimethyl ether///5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-4-one///NSC-106970///5,7,3'-Trihydroxy-3,4'-dimethoxyflavone///CHEBI:70008///QUERCETIN-3,4'-DIMETHYL ETHER///3,4'-dimethoxy-3',5,7-trihydroxyflavone///3,4'-dimethoxy-5,7,3'-trihydroxyflavone///ST50331607///5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one///NSC106970///3-O-Methyltamarixetin///AC1NTGVE///3,4'-Dimethylquercetin///CHEMBL309263///SCHEMBL1250534///ACon1_001466///CTK8B6591///ZSPZNFOLWQEVQJ-UHFFFAOYSA-N///ZINC5640267///ANW-53714///DNC014672///LMPK12112761///ZINC05640267///AKOS015999068///MCULE-6705029917///NSC 106970///VA11635///NCGC00180476-01///4CN-0828///AJ-54449///AK-88797///Flavone,5,7-trihydroxy-3,4'-dimethoxy-///HE005683///HE205091///3',5,7-Trihydroxy-3,4'-dimethoxyflavone///KB-244289///ST2405975///TC-142459///3,4'-Dimethoxy-3',5,7-trihydroxy flavone///FT-0614335///W2790///FLAVONE,5,7-TRIHYDROXY-3,4-DIMETHOXY///A821770///3-methoxy-2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-4-one///5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-1-benzopyran-4-one///5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-chromen-4-one///5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-",null,156654,"CHEBI:70008","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70008","A dimethoxyflavone that is the 3,4'-dimethyl ether derivative of quercetin. Isolated from Combretum quadrangulare, it exhibits antineoplastic activity.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","ZSPZNFOLWQEVQJ-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMPK12112761","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112761",null,330.0739528,"33429-83-3","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","ZSPZNFOLWQEVQJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","ZSPZNFOLWQEVQJ-UHFFFAOYSA-N",0,1,0,5380905,"http://pubchem.ncbi.nlm.nih.gov/compound/5380905","chebi///lipidmaps","33429-83-3///Quercetin 3,4'-dimethyl ether///5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-4-one///NSC-106970///5,7,3'-Trihydroxy-3,4'-dimethoxyflavone///CHEBI:70008///QUERCETIN-3,4'-DIMETHYL ETHER///3,4'-dimethoxy-3',5,7-trihydroxyflavone///3,4'-dimethoxy-5,7,3'-trihydroxyflavone///ST50331607///5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one///NSC106970///3-O-Methyltamarixetin///AC1NTGVE///3,4'-Dimethylquercetin///CHEMBL309263///SCHEMBL1250534///ACon1_001466///CTK8B6591///ZSPZNFOLWQEVQJ-UHFFFAOYSA-N///ZINC5640267///ANW-53714///DNC014672///LMPK12112761///ZINC05640267///AKOS015999068///MCULE-6705029917///NSC 106970///VA11635///NCGC00180476-01///4CN-0828///AJ-54449///AK-88797///Flavone,5,7-trihydroxy-3,4'-dimethoxy-///HE005683///HE205091///3',5,7-Trihydroxy-3,4'-dimethoxyflavone///KB-244289///ST2405975///TC-142459///3,4'-Dimethoxy-3',5,7-trihydroxy flavone///FT-0614335///W2790///FLAVONE,5,7-TRIHYDROXY-3,4-DIMETHOXY///A821770///3-methoxy-2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-4-one///5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-1-benzopyran-4-one///5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-chromen-4-one///5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WPCVRWVBBXIRMA-WNWIJWBNSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.37e-05,"d":"4.37E-05"},"WPCVRWVBBXIRMA-WNWIJWBNSA-N",135927,"CHEBI:80705","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80705","A  hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively.","C17H14O7","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1","WPCVRWVBBXIRMA-WNWIJWBNSA-N",null,"C16754","http://www.genome.jp/dbget-bin/www_bget?C16754","LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397","CPD-10179",330.0739528,"7241-98-7","InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3","WPCVRWVBBXIRMA-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1","WPCVRWVBBXIRMA-WNWIJWBNSA-N",0,1,0,2724362,"http://pubchem.ncbi.nlm.nih.gov/compound/2724362","chebi///metacyc","7241-98-7///ST50405314///1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione,3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR,10aS)-///CCRIS 4936///HSDB 3456///EINECS 230-643-4///UNII-2MS0D8WA29///46326U_SUPELCO///A0263_SIGMA///2MS0D8WA29///34033_RIEDEL///34033_FLUKA///CHEBI:80705///(7AR,cis)3,4,7a,9,10,10a-hexahydro-5-methoxy-1H,12H-furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)chromene-1,12-dione///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione, 3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR,10aS)-///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione, 3,4,7a-alpha,9,10,10a-alpha-hexahydro-5-methoxy-///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione,3,4,7aalpha,9,10,10aalpha-hexahydro-5-methoxy-///3,4,7aalpha,9,10,10aalpha-Hexahydro-5-methoxy-1H,12H-furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)-benzopyran-1,12-dione///ZINC2029390///ZINC02029390///VA10189///C16754///(12aS,9aR)-7-methoxy-5,12a,9a-trihydro-6H,11H,12H-pyrano[3'',4''-4',3']chromen o[8',7'-4,5]furano[2,3-b]oxolane-2,3-dione///(7aR,10aS)-3,4,7a,9,10,10a-Hexahydro-5-methoxy-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione",null,135927,"CHEBI:80705","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80705","A  hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively.","C17H14O7","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1","WPCVRWVBBXIRMA-WNWIJWBNSA-N",null,"C16754","http://www.genome.jp/dbget-bin/www_bget?C16754","LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397","CPD-10179",330.0739528,"7241-98-7","InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3","WPCVRWVBBXIRMA-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1","WPCVRWVBBXIRMA-WNWIJWBNSA-N",0,1,0,2724362,"http://pubchem.ncbi.nlm.nih.gov/compound/2724362","chebi///metacyc","7241-98-7///ST50405314///1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione,3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR,10aS)-///CCRIS 4936///HSDB 3456///EINECS 230-643-4///UNII-2MS0D8WA29///46326U_SUPELCO///A0263_SIGMA///2MS0D8WA29///34033_RIEDEL///34033_FLUKA///CHEBI:80705///(7AR,cis)3,4,7a,9,10,10a-hexahydro-5-methoxy-1H,12H-furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)chromene-1,12-dione///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione, 3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR,10aS)-///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione, 3,4,7a-alpha,9,10,10a-alpha-hexahydro-5-methoxy-///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione,3,4,7aalpha,9,10,10aalpha-hexahydro-5-methoxy-///3,4,7aalpha,9,10,10aalpha-Hexahydro-5-methoxy-1H,12H-furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)-benzopyran-1,12-dione///ZINC2029390///ZINC02029390///VA10189///C16754///(12aS,9aR)-7-methoxy-5,12a,9a-trihydro-6H,11H,12H-pyrano[3'',4''-4',3']chromen o[8',7'-4,5]furano[2,3-b]oxolane-2,3-dione///(7aR,10aS)-3,4,7a,9,10,10a-Hexahydro-5-methoxy-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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respectively.","C17H14O7","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C17H14O7/c1-22-14-5-8(3-4-9(14)18)13-7-11(20)15-10(19)6-12(21)16(23-2)17(15)24-13/h3-7,18-19,21H,1-2H3","XHBFGFPZSKMOQP-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676","LMPK12111400","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111400","CPD-16714",330.0739528,"Hypolaetin 8,3'-dimethyl ether","InChI=1S/C17H14O7/c1-22-14-5-8(3-4-9(14)18)13-7-11(20)15-10(19)6-12(21)16(23-2)17(15)24-13/h3-7,18-19,21H,1-2H3","XHBFGFPZSKMOQP-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-14-5-8(3-4-9(14)18)13-7-11(20)15-10(19)6-12(21)16(23-2)17(15)24-13/h3-7,18-19,21H,1-2H3","XHBFGFPZSKMOQP-UHFFFAOYSA-N",0,1,0,14825849,"http://pubchem.ncbi.nlm.nih.gov/compound/14825849","lipidmaps","Hypolaetin 8,3'-dimethyl 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ether","InChI=1S/C17H14O7/c1-22-14-5-8(3-4-9(14)18)13-7-11(20)15-10(19)6-12(21)16(23-2)17(15)24-13/h3-7,18-19,21H,1-2H3","XHBFGFPZSKMOQP-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-14-5-8(3-4-9(14)18)13-7-11(20)15-10(19)6-12(21)16(23-2)17(15)24-13/h3-7,18-19,21H,1-2H3","XHBFGFPZSKMOQP-UHFFFAOYSA-N",0,1,0,14825849,"http://pubchem.ncbi.nlm.nih.gov/compound/14825849","lipidmaps","Hypolaetin 8,3'-dimethyl ether///5,7,4'-Trihydroxy-8,3'-dimethoxyflavone///LMPK12111400///4',5,7-Trihydroxy-3',8-dimethoxyflavone",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YYEWFJTXAQPADA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000487,"d":"4.87E-04"},"YYEWFJTXAQPADA-UHFFFAOYSA-N",151543,"CHEBI:86371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86371","A omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively.","C17H14O7","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C17H14O7/c1-22-13-6-12-14(16(21)17(13)23-2)15(20)9(7-24-12)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","YYEWFJTXAQPADA-UHFFFAOYSA-N",{"$nulls":3},"LMPK12050411","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050411","CPD-16714",330.0739528,"6-Methoxyorobol 7-methyl ether","InChI=1S/C17H14O7/c1-22-13-6-12-14(16(21)17(13)23-2)15(20)9(7-24-12)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","YYEWFJTXAQPADA-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-6-12-14(16(21)17(13)23-2)15(20)9(7-24-12)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","YYEWFJTXAQPADA-UHFFFAOYSA-N",0,1,0,13845971,"http://pubchem.ncbi.nlm.nih.gov/compound/13845971","lipidmaps","6-Methoxyorobol 7-methyl ether///5,3',4'-Trihydroxy-6,7-dimethoxyisoflavone///LMPK12050411",null,151543,"CHEBI:86371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86371","A omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively.","C17H14O7","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C17H14O7/c1-22-13-6-12-14(16(21)17(13)23-2)15(20)9(7-24-12)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","YYEWFJTXAQPADA-UHFFFAOYSA-N",{"$nulls":3},"LMPK12050411","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050411","CPD-16714",330.0739528,"6-Methoxyorobol 7-methyl ether","InChI=1S/C17H14O7/c1-22-13-6-12-14(16(21)17(13)23-2)15(20)9(7-24-12)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","YYEWFJTXAQPADA-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-6-12-14(16(21)17(13)23-2)15(20)9(7-24-12)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","YYEWFJTXAQPADA-UHFFFAOYSA-N",0,1,0,13845971,"http://pubchem.ncbi.nlm.nih.gov/compound/13845971","lipidmaps","6-Methoxyorobol 7-methyl ether///5,3',4'-Trihydroxy-6,7-dimethoxyisoflavone///LMPK12050411",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(228.06533813476562, 27740.494140625), (229.03779602050781, 4248.41357421875), (230.08079528808594, 5618.2451171875), (232.06045532226562, 18420.544921875), (240.06552124023438, 20690.9375), (241.07333374023438, 79170.0546875), (242.04521179199219, 6313.08251953125), (242.08125305175781, 65545.59375), (243.05307006835938, 5853.3232421875), (243.08467102050781, 5660.39306640625), (244.06098937988281, 78948.359375), (245.0657958984375, 4205.2412109375), (255.05215454101562, 6437.38037109375), (256.06057739257812, 26288.017578125), (257.06842041015625, 14124.0712890625), (258.07681274414062, 66972.890625), (259.08352661132812, 39697.984375), (260.05648803710938, 13059.927734375), (269.06866455078125, 32617.373046875), (270.07568359375, 39178.51171875), (271.08404541015625, 7827.755859375), (272.05548095703125, 137638.578125), (273.06192016601562, 34261.22265625), (278.00567626953125, 4467.10693359375), (283.9844970703125, 17164.150390625), (286.07131958007812, 356137.59375), (287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AOFQCVDYMNHCKD-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000247,"d":"2.47E-04"},"AOFQCVDYMNHCKD-UHFFFAOYSA-N",4163,"CHEBI:21288","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21288","The L-enantiomer of erythrose.","C17H14O7","HMDB37351","http://www.hmdb.ca/metabolites/HMDB37351",null,"InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3","AOFQCVDYMNHCKD-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112730","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112730",null,330.0739528,"Caryatin","InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3","AOFQCVDYMNHCKD-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3","AOFQCVDYMNHCKD-UHFFFAOYSA-N",0,1,0,5489501,"http://pubchem.ncbi.nlm.nih.gov/compound/5489501","lipidmaps///hmdb","Caryatin///3,5-Di-O-methylquercetin///1486-66-4///3,5-DIMETHOXY-7,3',4'-TRIHYDROXYFLAVONE///AC1NURA6///3,5-O-dimethylquercetin///CHEMBL2043331///SCHEMBL11149169///CTK8H0144///ZINC5998787///LMPK12112730///2-(3,4-Dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-4H-1-benzopyran-4-one///HE181174///2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxychromen-4-one///4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-///4H-1-BENZOPYRAN-4-ONE,2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-3,5-DIMETHOXY-",null,4163,"CHEBI:21288","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21288","The L-enantiomer of erythrose.","C17H14O7","HMDB37351","http://www.hmdb.ca/metabolites/HMDB37351",null,"InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3","AOFQCVDYMNHCKD-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112730","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112730",null,330.0739528,"Caryatin","InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3","AOFQCVDYMNHCKD-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3","AOFQCVDYMNHCKD-UHFFFAOYSA-N",0,1,0,5489501,"http://pubchem.ncbi.nlm.nih.gov/compound/5489501","lipidmaps///hmdb","Caryatin///3,5-Di-O-methylquercetin///1486-66-4///3,5-DIMETHOXY-7,3',4'-TRIHYDROXYFLAVONE///AC1NURA6///3,5-O-dimethylquercetin///CHEMBL2043331///SCHEMBL11149169///CTK8H0144///ZINC5998787///LMPK12112730///2-(3,4-Dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-4H-1-benzopyran-4-one///HE181174///2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxychromen-4-one///4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-///4H-1-BENZOPYRAN-4-ONE,2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-3,5-DIMETHOXY-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061237335205078, 2904.509765625), (66.14459228515625, 2800.801025390625), (67.054916381835938, 3681.272705078125), (70.872489929199219, 3221.425537109375), (77.340629577636719, 3704.404052734375), (91.054695129394531, 3809.1123046875), (95.049713134765625, 19942.8203125), (98.976043701171875, 4272.74169921875), (107.0498046875, 5454.7236328125), (120.04463195800781, 3336.01611328125), (121.02909088134766, 3661.580810546875), (125.92824554443359, 3815.80419921875), (130.06494140625, 5930.31298828125), (136.040283203125, 4710.82421875), (137.02369689941406, 6451.8037109375), (137.05900573730469, 3271.13134765625), (138.03138732910156, 7265.2509765625), (144.08103942871094, 6362.73779296875), (145.90570068359375, 3351.39013671875), (147.04443359375, 4219.23388671875), (150.05528259277344, 31890.880859375), (151.03915405273438, 18608.30078125), (154.06336975097656, 3091.904052734375), (156.71315002441406, 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(228.06533813476562, 27740.494140625), (229.03779602050781, 4248.41357421875), (230.08079528808594, 5618.2451171875), (232.06045532226562, 18420.544921875), (240.06552124023438, 20690.9375), (241.07333374023438, 79170.0546875), (242.04521179199219, 6313.08251953125), (242.08125305175781, 65545.59375), (243.05307006835938, 5853.3232421875), (243.08467102050781, 5660.39306640625), (244.06098937988281, 78948.359375), (245.0657958984375, 4205.2412109375), (255.05215454101562, 6437.38037109375), (256.06057739257812, 26288.017578125), (257.06842041015625, 14124.0712890625), (258.07681274414062, 66972.890625), (259.08352661132812, 39697.984375), (260.05648803710938, 13059.927734375), (269.06866455078125, 32617.373046875), (270.07568359375, 39178.51171875), (271.08404541015625, 7827.755859375), (272.05548095703125, 137638.578125), (273.06192016601562, 34261.22265625), (278.00567626953125, 4467.10693359375), (283.9844970703125, 17164.150390625), (286.07131958007812, 356137.59375), (287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DDNPCXHBFYJXBJ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.34E-4,"d":"8.34E-04"},"DDNPCXHBFYJXBJ-UHFFFAOYSA-N",20998,"CHEBI:21288","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21288","The L-enantiomer of erythrose.","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","DDNPCXHBFYJXBJ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112867","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112867",null,330.0739528,"4',5,7-Trihydroxy-3,6-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","DDNPCXHBFYJXBJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","DDNPCXHBFYJXBJ-UHFFFAOYSA-N",0,1,0,5352032,"http://pubchem.ncbi.nlm.nih.gov/compound/5352032","gnps///lipidmaps","4',5,7-Trihydroxy-3,6-dimethoxyflavone///22697-65-0///5,7,4'-Trihydroxy-3,6-dimethoxyflavone///CHEMBL351607///6-Methoxykaempferol 3-methyl ether///NSC271638///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-///trihydroxy-flavone///AC1NS1ME///SCHEMBL1156264///3,6-Dimethoxy-5,7,4'-///CTK4E9963///3,6-DIMETHOXY KAEMPFEROL///6-Methoxykaempferol 3-methylether///ZINC3870887///9212AF///BDBM50292535///LMPK12112867///MFCD17166988///ZINC03870887///AKOS025287972///MCULE-8905546954///NSC 271638///NSC-271638///HE205099///NP-008926///5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-phenyl)-3,6-dimethoxy-chromen-4-one///5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-chromen-4-one///5,7-Dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one",null,20998,"CHEBI:21288","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21288","The L-enantiomer of erythrose.","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","DDNPCXHBFYJXBJ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112867","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112867",null,330.0739528,"4',5,7-Trihydroxy-3,6-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","DDNPCXHBFYJXBJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","DDNPCXHBFYJXBJ-UHFFFAOYSA-N",0,1,0,5352032,"http://pubchem.ncbi.nlm.nih.gov/compound/5352032","gnps///lipidmaps","4',5,7-Trihydroxy-3,6-dimethoxyflavone///22697-65-0///5,7,4'-Trihydroxy-3,6-dimethoxyflavone///CHEMBL351607///6-Methoxykaempferol 3-methyl ether///NSC271638///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-///trihydroxy-flavone///AC1NS1ME///SCHEMBL1156264///3,6-Dimethoxy-5,7,4'-///CTK4E9963///3,6-DIMETHOXY KAEMPFEROL///6-Methoxykaempferol 3-methylether///ZINC3870887///9212AF///BDBM50292535///LMPK12112867///MFCD17166988///ZINC03870887///AKOS025287972///MCULE-8905546954///NSC 271638///NSC-271638///HE205099///NP-008926///5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-phenyl)-3,6-dimethoxy-chromen-4-one///5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-chromen-4-one///5,7-Dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-11-4-3-8(5-13(11)23-2)12-6-9(18)15-14(24-12)7-10(19)16(20)17(15)21/h3-7,19-21H,1-2H3","FYJMAQSQFBHWFI-UHFFFAOYSA-N",null,"C02022","http://www.genome.jp/dbget-bin/www_bget?C02022",null,null,"D-ERYTHRULOSE",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-13(11)23-2)12-6-9(18)15-14(24-12)7-10(19)16(20)17(15)21/h3-7,19-21H,1-2H3","FYJMAQSQFBHWFI-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-13(11)23-2)12-6-9(18)15-14(24-12)7-10(19)16(20)17(15)21/h3-7,19-21H,1-2H3","FYJMAQSQFBHWFI-UHFFFAOYSA-N",0,0,0,5460177,"http://pubchem.ncbi.nlm.nih.gov/compound/5460177","chebi///metacyc","D-Erythrulose///D-glycero-Tetrulose///496-55-9///(R)-1,3,4-Trihydroxybutan-2-one///(3R)-1,3,4-trihydroxybutan-2-one///UNII-09058VOU0Z///09058VOU0Z///Glycerotetrulose///D-Threulose///Erythrulose, D-///Erythrulose, 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3H-tautomer of purine.///The 1H-tautomer of purine.///The 7H-tautomer of purine.///The 9H-tautomer of 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hydroxylamine.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3","RNXZPKOEJUFJON-UHFFFAOYSA-N",null,"C17670","http://www.genome.jp/dbget-bin/www_bget?C17670",null,null,"CPD0-1378",330.0739528,"Aurantio-obtusin","InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3","RNXZPKOEJUFJON-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3","RNXZPKOEJUFJON-UHFFFAOYSA-N",0,1,0,155011,"http://pubchem.ncbi.nlm.nih.gov/compound/155011","chebi","Aurantio-obtusin///AURANTIOOBTUSIN///67979-25-3///CHEBI:37386///1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione///1,3,7-TRIHYDROXY-2,8-DIMETHOXY-6-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE///AC1L4DG3///CHEMBL461288///SCHEMBL3189231///ZINC6070307///9104AF///AN-38276///BT000518///PL001995///PL066711///FT-0662337///C17670///Q-100765///1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione///1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-anthracene-9,10-dione///9,10-Anthracenedione, 1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-",null,108276,"CHEBI:37386","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37386","A hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3","RNXZPKOEJUFJON-UHFFFAOYSA-N",null,"C17670","http://www.genome.jp/dbget-bin/www_bget?C17670",null,null,"CPD0-1378",330.0739528,"Aurantio-obtusin","InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3","RNXZPKOEJUFJON-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3","RNXZPKOEJUFJON-UHFFFAOYSA-N",0,1,0,155011,"http://pubchem.ncbi.nlm.nih.gov/compound/155011","chebi","Aurantio-obtusin///AURANTIOOBTUSIN///67979-25-3///CHEBI:37386///1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione///1,3,7-TRIHYDROXY-2,8-DIMETHOXY-6-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE///AC1L4DG3///CHEMBL461288///SCHEMBL3189231///ZINC6070307///9104AF///AN-38276///BT000518///PL001995///PL066711///FT-0662337///C17670///Q-100765///1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione///1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-anthracene-9,10-dione///9,10-Anthracenedione, 1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(228.06533813476562, 27740.494140625), (229.03779602050781, 4248.41357421875), (230.08079528808594, 5618.2451171875), (232.06045532226562, 18420.544921875), (240.06552124023438, 20690.9375), (241.07333374023438, 79170.0546875), (242.04521179199219, 6313.08251953125), (242.08125305175781, 65545.59375), (243.05307006835938, 5853.3232421875), (243.08467102050781, 5660.39306640625), (244.06098937988281, 78948.359375), (245.0657958984375, 4205.2412109375), (255.05215454101562, 6437.38037109375), (256.06057739257812, 26288.017578125), (257.06842041015625, 14124.0712890625), (258.07681274414062, 66972.890625), (259.08352661132812, 39697.984375), (260.05648803710938, 13059.927734375), (269.06866455078125, 32617.373046875), (270.07568359375, 39178.51171875), (271.08404541015625, 7827.755859375), (272.05548095703125, 137638.578125), (273.06192016601562, 34261.22265625), (278.00567626953125, 4467.10693359375), (283.9844970703125, 17164.150390625), (286.07131958007812, 356137.59375), (287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MNXNLFUKHPLPES-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00118,"d":"1.18E-03"},"MNXNLFUKHPLPES-UHFFFAOYSA-N",75810,"CHEBI:75494","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75494","A hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine.","C17H14O7","HMDB38659","http://www.hmdb.ca/metabolites/HMDB38659",null,"InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3","MNXNLFUKHPLPES-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD0-1378",330.0739528,"cicerin","InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3","MNXNLFUKHPLPES-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3","MNXNLFUKHPLPES-UHFFFAOYSA-N",0,1,0,46881084,"http://pubchem.ncbi.nlm.nih.gov/compound/46881084","hmdb","cicerin///(3R,3S)-onogenin///CHEMBL1088034///5,7-dihydroxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4-one",null,75810,"CHEBI:75494","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75494","A hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine.","C17H14O7","HMDB38659","http://www.hmdb.ca/metabolites/HMDB38659",null,"InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3","MNXNLFUKHPLPES-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD0-1378",330.0739528,"cicerin","InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3","MNXNLFUKHPLPES-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3","MNXNLFUKHPLPES-UHFFFAOYSA-N",0,1,0,46881084,"http://pubchem.ncbi.nlm.nih.gov/compound/46881084","hmdb","cicerin///(3R,3S)-onogenin///CHEMBL1088034///5,7-dihydroxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061237335205078, 2904.509765625), (66.14459228515625, 2800.801025390625), (67.054916381835938, 3681.272705078125), (70.872489929199219, 3221.425537109375), (77.340629577636719, 3704.404052734375), (91.054695129394531, 3809.1123046875), (95.049713134765625, 19942.8203125), (98.976043701171875, 4272.74169921875), (107.0498046875, 5454.7236328125), (120.04463195800781, 3336.01611328125), (121.02909088134766, 3661.580810546875), (125.92824554443359, 3815.80419921875), (130.06494140625, 5930.31298828125), (136.040283203125, 4710.82421875), (137.02369689941406, 6451.8037109375), (137.05900573730469, 3271.13134765625), (138.03138732910156, 7265.2509765625), (144.08103942871094, 6362.73779296875), (145.90570068359375, 3351.39013671875), (147.04443359375, 4219.23388671875), (150.05528259277344, 31890.880859375), (151.03915405273438, 18608.30078125), (154.06336975097656, 3091.904052734375), (156.71315002441406, 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(228.06533813476562, 27740.494140625), (229.03779602050781, 4248.41357421875), (230.08079528808594, 5618.2451171875), (232.06045532226562, 18420.544921875), (240.06552124023438, 20690.9375), (241.07333374023438, 79170.0546875), (242.04521179199219, 6313.08251953125), (242.08125305175781, 65545.59375), (243.05307006835938, 5853.3232421875), (243.08467102050781, 5660.39306640625), (244.06098937988281, 78948.359375), (245.0657958984375, 4205.2412109375), (255.05215454101562, 6437.38037109375), (256.06057739257812, 26288.017578125), (257.06842041015625, 14124.0712890625), (258.07681274414062, 66972.890625), (259.08352661132812, 39697.984375), (260.05648803710938, 13059.927734375), (269.06866455078125, 32617.373046875), (270.07568359375, 39178.51171875), (271.08404541015625, 7827.755859375), (272.05548095703125, 137638.578125), (273.06192016601562, 34261.22265625), (278.00567626953125, 4467.10693359375), (283.9844970703125, 17164.150390625), (286.07131958007812, 356137.59375), 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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3/t10-/m0/s1","MNXNLFUKHPLPES-JTQLQIEISA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-4565",330.0739528,"cicerin","InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3","MNXNLFUKHPLPES-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3/t10-/m0/s1","MNXNLFUKHPLPES-JTQLQIEISA-N",0,1,0,25202961,"http://pubchem.ncbi.nlm.nih.gov/compound/25202961","metacyc","cicerin",null,75779,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","No 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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-7-3-11(19)9(5-18)12(4-7)24-16-14(20)8(2)10-6-23-17(22)13(10)15(16)21/h3-5,19-21H,6H2,1-2H3","PBKRVJIQYYYZMX-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-7-3-11(19)9(5-18)12(4-7)24-16-14(20)8(2)10-6-23-17(22)13(10)15(16)21/h3-5,19-21H,6H2,1-2H3","PBKRVJIQYYYZMX-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-7-3-11(19)9(5-18)12(4-7)24-16-14(20)8(2)10-6-23-17(22)13(10)15(16)21/h3-5,19-21H,6H2,1-2H3","PBKRVJIQYYYZMX-UHFFFAOYSA-N",0,0,0,204482,"http://pubchem.ncbi.nlm.nih.gov/compound/204482","metacyc","Ethylphosphonic acid///6779-09-5///Phosphonic acid, ethyl-///GATNOFPXSDHULC-UHFFFAOYSA-N///ETHYLPHOSPHONATE///Ethanephosphonic acid///Phosphate analogue, 6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,193319,null,null,"No 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229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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oxide.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-13-4-3-12-16(17(13)21)11(20)7-15(24-12)8-5-9(18)10(19)6-14(8)23-2/h3-7,18-19,21H,1-2H3","PXWFRHRMFAGWHP-UHFFFAOYSA-N",{"$nulls":3},"LMPK12110094","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12110094","CPD0-1075",330.0739528,"5,4',5'-Trihydroxy-6,2'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-13-4-3-12-16(17(13)21)11(20)7-15(24-12)8-5-9(18)10(19)6-14(8)23-2/h3-7,18-19,21H,1-2H3","PXWFRHRMFAGWHP-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-4-3-12-16(17(13)21)11(20)7-15(24-12)8-5-9(18)10(19)6-14(8)23-2/h3-7,18-19,21H,1-2H3","PXWFRHRMFAGWHP-UHFFFAOYSA-N",0,1,0,44257597,"http://pubchem.ncbi.nlm.nih.gov/compound/44257597","lipidmaps","5,4',5'-Trihydroxy-6,2'-dimethoxyflavone///LMPK12110094",null,97743,"CHEBI:45389","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45389","The (R)-enantiomer of styrene oxide.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-13-4-3-12-16(17(13)21)11(20)7-15(24-12)8-5-9(18)10(19)6-14(8)23-2/h3-7,18-19,21H,1-2H3","PXWFRHRMFAGWHP-UHFFFAOYSA-N",{"$nulls":3},"LMPK12110094","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12110094","CPD0-1075",330.0739528,"5,4',5'-Trihydroxy-6,2'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-13-4-3-12-16(17(13)21)11(20)7-15(24-12)8-5-9(18)10(19)6-14(8)23-2/h3-7,18-19,21H,1-2H3","PXWFRHRMFAGWHP-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-4-3-12-16(17(13)21)11(20)7-15(24-12)8-5-9(18)10(19)6-14(8)23-2/h3-7,18-19,21H,1-2H3","PXWFRHRMFAGWHP-UHFFFAOYSA-N",0,1,0,44257597,"http://pubchem.ncbi.nlm.nih.gov/compound/44257597","lipidmaps","5,4',5'-Trihydroxy-6,2'-dimethoxyflavone///LMPK12110094",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).///A dimethoxyflavone that the 3,7-di-O-methyl derivative of quercetin.","C17H14O7","HMDB29263","http://www.hmdb.ca/metabolites/HMDB29263",null,"InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3","LUJAXSNNYBCFEE-UHFFFAOYSA-N",null,"C01265","http://www.genome.jp/dbget-bin/www_bget?C01265","LMPK12112731","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112731","345-TRIHYDROXY-37-DIMETHOXYFLAVONE",330.0739528,"3,7-Di-O-methylquercetin","InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3","LUJAXSNNYBCFEE-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3","LUJAXSNNYBCFEE-UHFFFAOYSA-N",0,1,0,5280417,"http://pubchem.ncbi.nlm.nih.gov/compound/5280417","chebi///lipidmaps///metacyc///gnps///hmdb","3,7-Di-O-methylquercetin///2068-02-2///Quercetin 3,7-dimethyl ether///CHEMBL164861///CHEBI:18010///2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one///3',4',5-Trihydroxy-3,7-dimethoxyflavone///2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone///3,7-O-dimethylquercetin///3,7-Dimethoxyquercetin///AC1NQX0B///UNII-V8R92XSR1M///C01265///Quercetin-3,7-dimethylether///V8R92XSR1M///SCHEMBL828941///LUJAXSNNYBCFEE-UHFFFAOYSA-N///ZINC5732362///EINECS 218-187-4///9213AF///BDBM50240897///LMPK12112731///AKOS025288164///4CN-2979///PL006317///3,7-Dimethoxy-5,3',4'-trihydroxyflavone///5,3',4'-Trihydroxy-3,7-dimethoxyflavone///2- -5-hydroxy-3,7-dimethoxy-4-benzopyrone///3'',4'',5-trihydroxy-3,7-dimethoxyflavone///Flavone, 3',4',5-trihydroxy-3,7-dimethoxy-///7-O-(omega-substituted)-alkyl-3-O-methyl-quercetin deriv///2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one///2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-chromen-4-one///2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-",null,70939,"CHEBI:77710///CHEBI:18010","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77710///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18010","A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5-trihydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).///A dimethoxyflavone that the 3,7-di-O-methyl derivative of quercetin.","C17H14O7","HMDB29263","http://www.hmdb.ca/metabolites/HMDB29263",null,"InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3","LUJAXSNNYBCFEE-UHFFFAOYSA-N",null,"C01265","http://www.genome.jp/dbget-bin/www_bget?C01265","LMPK12112731","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112731","345-TRIHYDROXY-37-DIMETHOXYFLAVONE",330.0739528,"3,7-Di-O-methylquercetin","InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3","LUJAXSNNYBCFEE-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3","LUJAXSNNYBCFEE-UHFFFAOYSA-N",0,1,0,5280417,"http://pubchem.ncbi.nlm.nih.gov/compound/5280417","chebi///lipidmaps///metacyc///gnps///hmdb","3,7-Di-O-methylquercetin///2068-02-2///Quercetin 3,7-dimethyl ether///CHEMBL164861///CHEBI:18010///2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one///3',4',5-Trihydroxy-3,7-dimethoxyflavone///2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone///3,7-O-dimethylquercetin///3,7-Dimethoxyquercetin///AC1NQX0B///UNII-V8R92XSR1M///C01265///Quercetin-3,7-dimethylether///V8R92XSR1M///SCHEMBL828941///LUJAXSNNYBCFEE-UHFFFAOYSA-N///ZINC5732362///EINECS 218-187-4///9213AF///BDBM50240897///LMPK12112731///AKOS025288164///4CN-2979///PL006317///3,7-Dimethoxy-5,3',4'-trihydroxyflavone///5,3',4'-Trihydroxy-3,7-dimethoxyflavone///2- -5-hydroxy-3,7-dimethoxy-4-benzopyrone///3'',4'',5-trihydroxy-3,7-dimethoxyflavone///Flavone, 3',4',5-trihydroxy-3,7-dimethoxy-///7-O-(omega-substituted)-alkyl-3-O-methyl-quercetin deriv///2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one///2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-chromen-4-one///2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061237335205078, 2904.509765625), (66.14459228515625, 2800.801025390625), (67.054916381835938, 3681.272705078125), (70.872489929199219, 3221.425537109375), (77.340629577636719, 3704.404052734375), (91.054695129394531, 3809.1123046875), (95.049713134765625, 19942.8203125), (98.976043701171875, 4272.74169921875), (107.0498046875, 5454.7236328125), (120.04463195800781, 3336.01611328125), (121.02909088134766, 3661.580810546875), (125.92824554443359, 3815.80419921875), (130.06494140625, 5930.31298828125), (136.040283203125, 4710.82421875), (137.02369689941406, 6451.8037109375), (137.05900573730469, 3271.13134765625), (138.03138732910156, 7265.2509765625), (144.08103942871094, 6362.73779296875), (145.90570068359375, 3351.39013671875), (147.04443359375, 4219.23388671875), (150.05528259277344, 31890.880859375), (151.03915405273438, 18608.30078125), (154.06336975097656, 3091.904052734375), (156.71315002441406, 4149.84228515625), (160.03933715820312, 4662.79296875), (160.07566833496094, 5956.1533203125), (162.15562438964844, 3296.07421875), (170.02056884765625, 6349.58740234375), (170.06025695800781, 5950.76416015625), (171.06700134277344, 6377.296875), (181.05125427246094, 5448.1787109375), (182.06109619140625, 3574.5947265625), (184.07534790039062, 5629.787109375), (188.07156372070312, 4099.46044921875), (197.04803466796875, 3379.390869140625), (197.08367919921875, 5481.048828125), (198.05549621582031, 17628.89453125), (199.06294250488281, 43587.08203125), (200.06983947753906, 12138.4736328125), (204.06484985351562, 4275.96142578125), (212.07093811035156, 21492.412109375), (213.07838439941406, 32379.662109375), (214.04899597167969, 5635.19921875), (214.08624267578125, 14629.5244140625), (216.06533813476562, 22530.630859375), (217.03717041015625, 13265.482421875), (226.05012512207031, 23438.71484375), (227.02171325683594, 5295.13134765625), (227.05783081054688, 58960.8671875), (228.06533813476562, 27740.494140625), (229.03779602050781, 4248.41357421875), (230.08079528808594, 5618.2451171875), (232.06045532226562, 18420.544921875), (240.06552124023438, 20690.9375), (241.07333374023438, 79170.0546875), (242.04521179199219, 6313.08251953125), (242.08125305175781, 65545.59375), (243.05307006835938, 5853.3232421875), (243.08467102050781, 5660.39306640625), (244.06098937988281, 78948.359375), (245.0657958984375, 4205.2412109375), (255.05215454101562, 6437.38037109375), (256.06057739257812, 26288.017578125), (257.06842041015625, 14124.0712890625), (258.07681274414062, 66972.890625), (259.08352661132812, 39697.984375), (260.05648803710938, 13059.927734375), (269.06866455078125, 32617.373046875), (270.07568359375, 39178.51171875), (271.08404541015625, 7827.755859375), (272.05548095703125, 137638.578125), (273.06192016601562, 34261.22265625), (278.00567626953125, 4467.10693359375), (283.9844970703125, 17164.150390625), (286.07131958007812, 356137.59375), (287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GWRFNPJGKCUUSJ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000279145,"GWRFNPJGKCUUSJ-UHFFFAOYSA-N",38754,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","A methyl ketone that is acetone in which one of the hydrogens of the methyl group has been replaced by a phenyl group.","C17H14O7","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C17H14O7/c1-22-13-7-11(21)15-10(20)6-12(24-17(15)16(13)23-2)14-8(18)4-3-5-9(14)19/h3-7,18-19,21H,1-2H3","GWRFNPJGKCUUSJ-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113","LMPK12111309","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111309","PHENYL",330.0739528,"Viscidulin II","InChI=1S/C17H14O7/c1-22-13-7-11(21)15-10(20)6-12(24-17(15)16(13)23-2)14-8(18)4-3-5-9(14)19/h3-7,18-19,21H,1-2H3","GWRFNPJGKCUUSJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-7-11(21)15-10(20)6-12(24-17(15)16(13)23-2)14-8(18)4-3-5-9(14)19/h3-7,18-19,21H,1-2H3","GWRFNPJGKCUUSJ-UHFFFAOYSA-N",0,1,0,5322059,"http://pubchem.ncbi.nlm.nih.gov/compound/5322059","lipidmaps","Viscidulin II///AC1NT15F///SCHEMBL8814640///LMPK12111309///2-(2,6-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one///2-(2,6-Dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-4H-1-benzopyran-4-one///92519-93-2",null,38754,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","A methyl ketone that is acetone in which one of the hydrogens of the methyl group has been replaced by a phenyl group.","C17H14O7","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C17H14O7/c1-22-13-7-11(21)15-10(20)6-12(24-17(15)16(13)23-2)14-8(18)4-3-5-9(14)19/h3-7,18-19,21H,1-2H3","GWRFNPJGKCUUSJ-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113","LMPK12111309","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111309","PHENYL",330.0739528,"Viscidulin II","InChI=1S/C17H14O7/c1-22-13-7-11(21)15-10(20)6-12(24-17(15)16(13)23-2)14-8(18)4-3-5-9(14)19/h3-7,18-19,21H,1-2H3","GWRFNPJGKCUUSJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-7-11(21)15-10(20)6-12(24-17(15)16(13)23-2)14-8(18)4-3-5-9(14)19/h3-7,18-19,21H,1-2H3","GWRFNPJGKCUUSJ-UHFFFAOYSA-N",0,1,0,5322059,"http://pubchem.ncbi.nlm.nih.gov/compound/5322059","lipidmaps","Viscidulin II///AC1NT15F///SCHEMBL8814640///LMPK12111309///2-(2,6-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one///2-(2,6-Dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-4H-1-benzopyran-4-one///92519-93-2",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061237335205078, 2904.509765625), (66.14459228515625, 2800.801025390625), (67.054916381835938, 3681.272705078125), (70.872489929199219, 3221.425537109375), (77.340629577636719, 3704.404052734375), (91.054695129394531, 3809.1123046875), (95.049713134765625, 19942.8203125), (98.976043701171875, 4272.74169921875), (107.0498046875, 5454.7236328125), (120.04463195800781, 3336.01611328125), (121.02909088134766, 3661.580810546875), (125.92824554443359, 3815.80419921875), (130.06494140625, 5930.31298828125), (136.040283203125, 4710.82421875), (137.02369689941406, 6451.8037109375), (137.05900573730469, 3271.13134765625), (138.03138732910156, 7265.2509765625), (144.08103942871094, 6362.73779296875), (145.90570068359375, 3351.39013671875), (147.04443359375, 4219.23388671875), (150.05528259277344, 31890.880859375), (151.03915405273438, 18608.30078125), (154.06336975097656, 3091.904052734375), (156.71315002441406, 4149.84228515625), (160.03933715820312, 4662.79296875), (160.07566833496094, 5956.1533203125), (162.15562438964844, 3296.07421875), (170.02056884765625, 6349.58740234375), (170.06025695800781, 5950.76416015625), (171.06700134277344, 6377.296875), (181.05125427246094, 5448.1787109375), (182.06109619140625, 3574.5947265625), (184.07534790039062, 5629.787109375), (188.07156372070312, 4099.46044921875), (197.04803466796875, 3379.390869140625), (197.08367919921875, 5481.048828125), (198.05549621582031, 17628.89453125), (199.06294250488281, 43587.08203125), (200.06983947753906, 12138.4736328125), (204.06484985351562, 4275.96142578125), (212.07093811035156, 21492.412109375), (213.07838439941406, 32379.662109375), (214.04899597167969, 5635.19921875), (214.08624267578125, 14629.5244140625), (216.06533813476562, 22530.630859375), (217.03717041015625, 13265.482421875), (226.05012512207031, 23438.71484375), (227.02171325683594, 5295.13134765625), (227.05783081054688, 58960.8671875), (228.06533813476562, 27740.494140625), (229.03779602050781, 4248.41357421875), (230.08079528808594, 5618.2451171875), (232.06045532226562, 18420.544921875), (240.06552124023438, 20690.9375), (241.07333374023438, 79170.0546875), (242.04521179199219, 6313.08251953125), (242.08125305175781, 65545.59375), (243.05307006835938, 5853.3232421875), (243.08467102050781, 5660.39306640625), (244.06098937988281, 78948.359375), (245.0657958984375, 4205.2412109375), (255.05215454101562, 6437.38037109375), (256.06057739257812, 26288.017578125), (257.06842041015625, 14124.0712890625), (258.07681274414062, 66972.890625), (259.08352661132812, 39697.984375), (260.05648803710938, 13059.927734375), (269.06866455078125, 32617.373046875), (270.07568359375, 39178.51171875), (271.08404541015625, 7827.755859375), (272.05548095703125, 137638.578125), (273.06192016601562, 34261.22265625), (278.00567626953125, 4467.10693359375), (283.9844970703125, 17164.150390625), (286.07131958007812, 356137.59375), (287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QEXFTGWTWYZALN-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000826051,"QEXFTGWTWYZALN-UHFFFAOYSA-N",99431,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","A methyl ketone that is acetone in which one of the hydrogens of the methyl group has been replaced by a phenyl group.","C17H14O7","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C17H14O7/c1-22-15-11(20)7-10(19)12-13(21)17(23-2)14(24-16(12)15)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QEXFTGWTWYZALN-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113","LMPK12113156","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113156","PHENYL",330.0739528,"3,8-Dimethylherbacetin","InChI=1S/C17H14O7/c1-22-15-11(20)7-10(19)12-13(21)17(23-2)14(24-16(12)15)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QEXFTGWTWYZALN-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-15-11(20)7-10(19)12-13(21)17(23-2)14(24-16(12)15)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QEXFTGWTWYZALN-UHFFFAOYSA-N",0,1,0,13983738,"http://pubchem.ncbi.nlm.nih.gov/compound/13983738","lipidmaps","3,8-Dimethylherbacetin///Herbacetin 3,8-dimethyl ether///5,7,4'-Trihydroxy-3,8-dimethoxyflavone///LMPK12113156///3,8-Dimethoxy-4',5,7-trihydroxyflavone",null,99431,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","A methyl ketone that is acetone in which one of the hydrogens of the methyl group has been replaced by a phenyl group.","C17H14O7","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C17H14O7/c1-22-15-11(20)7-10(19)12-13(21)17(23-2)14(24-16(12)15)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QEXFTGWTWYZALN-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113","LMPK12113156","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113156","PHENYL",330.0739528,"3,8-Dimethylherbacetin","InChI=1S/C17H14O7/c1-22-15-11(20)7-10(19)12-13(21)17(23-2)14(24-16(12)15)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QEXFTGWTWYZALN-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-15-11(20)7-10(19)12-13(21)17(23-2)14(24-16(12)15)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QEXFTGWTWYZALN-UHFFFAOYSA-N",0,1,0,13983738,"http://pubchem.ncbi.nlm.nih.gov/compound/13983738","lipidmaps","3,8-Dimethylherbacetin///Herbacetin 3,8-dimethyl ether///5,7,4'-Trihydroxy-3,8-dimethoxyflavone///LMPK12113156///3,8-Dimethoxy-4',5,7-trihydroxyflavone",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4986677,4091343.5,43.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061237335205078, 2904.509765625), (66.14459228515625, 2800.801025390625), (67.054916381835938, 3681.272705078125), (70.872489929199219, 3221.425537109375), (77.340629577636719, 3704.404052734375), (91.054695129394531, 3809.1123046875), (95.049713134765625, 19942.8203125), (98.976043701171875, 4272.74169921875), (107.0498046875, 5454.7236328125), (120.04463195800781, 3336.01611328125), (121.02909088134766, 3661.580810546875), (125.92824554443359, 3815.80419921875), (130.06494140625, 5930.31298828125), (136.040283203125, 4710.82421875), (137.02369689941406, 6451.8037109375), (137.05900573730469, 3271.13134765625), (138.03138732910156, 7265.2509765625), (144.08103942871094, 6362.73779296875), (145.90570068359375, 3351.39013671875), (147.04443359375, 4219.23388671875), (150.05528259277344, 31890.880859375), (151.03915405273438, 18608.30078125), (154.06336975097656, 3091.904052734375), (156.71315002441406, 4149.84228515625), (160.03933715820312, 4662.79296875), (160.07566833496094, 5956.1533203125), (162.15562438964844, 3296.07421875), (170.02056884765625, 6349.58740234375), (170.06025695800781, 5950.76416015625), (171.06700134277344, 6377.296875), (181.05125427246094, 5448.1787109375), (182.06109619140625, 3574.5947265625), (184.07534790039062, 5629.787109375), (188.07156372070312, 4099.46044921875), (197.04803466796875, 3379.390869140625), (197.08367919921875, 5481.048828125), (198.05549621582031, 17628.89453125), (199.06294250488281, 43587.08203125), (200.06983947753906, 12138.4736328125), (204.06484985351562, 4275.96142578125), (212.07093811035156, 21492.412109375), (213.07838439941406, 32379.662109375), (214.04899597167969, 5635.19921875), (214.08624267578125, 14629.5244140625), (216.06533813476562, 22530.630859375), (217.03717041015625, 13265.482421875), (226.05012512207031, 23438.71484375), (227.02171325683594, 5295.13134765625), (227.05783081054688, 58960.8671875), (228.06533813476562, 27740.494140625), (229.03779602050781, 4248.41357421875), (230.08079528808594, 5618.2451171875), (232.06045532226562, 18420.544921875), (240.06552124023438, 20690.9375), (241.07333374023438, 79170.0546875), (242.04521179199219, 6313.08251953125), (242.08125305175781, 65545.59375), (243.05307006835938, 5853.3232421875), (243.08467102050781, 5660.39306640625), (244.06098937988281, 78948.359375), (245.0657958984375, 4205.2412109375), (255.05215454101562, 6437.38037109375), (256.06057739257812, 26288.017578125), (257.06842041015625, 14124.0712890625), (258.07681274414062, 66972.890625), (259.08352661132812, 39697.984375), (260.05648803710938, 13059.927734375), (269.06866455078125, 32617.373046875), (270.07568359375, 39178.51171875), (271.08404541015625, 7827.755859375), (272.05548095703125, 137638.578125), (273.06192016601562, 34261.22265625), (278.00567626953125, 4467.10693359375), (283.9844970703125, 17164.150390625), (286.07131958007812, 356137.59375), (287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZSHKPQFKURSSGF-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000324,"d":"3.24E-04"},"ZSHKPQFKURSSGF-UHFFFAOYSA-N",176181,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","No description","C17H14O7","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C17H14O7/c1-6-4-7-10(16(22)12(6)18)15(21)11-8(13(7)19)5-9(23-2)14(20)17(11)24-3/h4-5,18,20,22H,1-3H3","ZSHKPQFKURSSGF-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD-13773",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-4-7-10(16(22)12(6)18)15(21)11-8(13(7)19)5-9(23-2)14(20)17(11)24-3/h4-5,18,20,22H,1-3H3","ZSHKPQFKURSSGF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-4-7-10(16(22)12(6)18)15(21)11-8(13(7)19)5-9(23-2)14(20)17(11)24-3/h4-5,18,20,22H,1-3H3","ZSHKPQFKURSSGF-UHFFFAOYSA-N",0,0,0,114946,"http://pubchem.ncbi.nlm.nih.gov/compound/114946","chebi///metacyc","(S)-Styrene oxide///20780-54-5///(S)-2-Phenyloxirane///S-Phenyloxirane///(2S)-2-phenyloxirane///S-(Epoxyethyl)benzene///(S)-(+)-Styrene oxide///(S)-Phenyloxirane///(S)-Phenylethylene oxide///(S)-(-)-Styrene oxide///CCRIS 4094///Benzene, (epoxyethyl)-, (S)-///(S)-phenyl oxirane///PubChem5835///AC1Q1IEA///(S)-(-)-Phenyloxirane///AC1Q70HB///SCHEMBL987488///UNII-AV5P894C84///540102_ALDRICH///AC1L3G95///Jsp004262///CHEBI:51014///CTK1A1845///AWMVMTVKBNGEAK-MRVPVSSYSA-N///AV5P894C84///KST-1A0012///ZINC901249///ACT02387///ANW-24219///AR-1A7898///CP-526///ZINC00901249///AKOS016843180///RP08646///AK-79213///CJ-04532///HE000379///HE077741///KB-05667///LS-30066///LS-30067///ZB015255///AB0011440///ST2408316///TL8001718///C20782///K-6018///A814881///Q-200028///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-MRVPVSSYSA-N",null,176181,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","No description","C17H14O7","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C17H14O7/c1-6-4-7-10(16(22)12(6)18)15(21)11-8(13(7)19)5-9(23-2)14(20)17(11)24-3/h4-5,18,20,22H,1-3H3","ZSHKPQFKURSSGF-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD-13773",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-4-7-10(16(22)12(6)18)15(21)11-8(13(7)19)5-9(23-2)14(20)17(11)24-3/h4-5,18,20,22H,1-3H3","ZSHKPQFKURSSGF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-4-7-10(16(22)12(6)18)15(21)11-8(13(7)19)5-9(23-2)14(20)17(11)24-3/h4-5,18,20,22H,1-3H3","ZSHKPQFKURSSGF-UHFFFAOYSA-N",0,0,0,114946,"http://pubchem.ncbi.nlm.nih.gov/compound/114946","chebi///metacyc","(S)-Styrene oxide///20780-54-5///(S)-2-Phenyloxirane///S-Phenyloxirane///(2S)-2-phenyloxirane///S-(Epoxyethyl)benzene///(S)-(+)-Styrene oxide///(S)-Phenyloxirane///(S)-Phenylethylene oxide///(S)-(-)-Styrene oxide///CCRIS 4094///Benzene, (epoxyethyl)-, (S)-///(S)-phenyl oxirane///PubChem5835///AC1Q1IEA///(S)-(-)-Phenyloxirane///AC1Q70HB///SCHEMBL987488///UNII-AV5P894C84///540102_ALDRICH///AC1L3G95///Jsp004262///CHEBI:51014///CTK1A1845///AWMVMTVKBNGEAK-MRVPVSSYSA-N///AV5P894C84///KST-1A0012///ZINC901249///ACT02387///ANW-24219///AR-1A7898///CP-526///ZINC00901249///AKOS016843180///RP08646///AK-79213///CJ-04532///HE000379///HE077741///KB-05667///LS-30066///LS-30067///ZB015255///AB0011440///ST2408316///TL8001718///C20782///K-6018///A814881///Q-200028///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-MRVPVSSYSA-N",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SHUOYHLZGOOKOL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000827,"d":"8.27E-04"},"SHUOYHLZGOOKOL-UHFFFAOYSA-N",113292,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","The (S)-enantiomer of styrene oxide.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-11-7-10(19)12-14(21)17(23-2)15(24-16(12)13(11)20)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","SHUOYHLZGOOKOL-UHFFFAOYSA-N",{"$nulls":3},"LMPK12113155","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113155","CPD-13773",330.0739528,"3,7-Dimethylherbacetin","InChI=1S/C17H14O7/c1-22-11-7-10(19)12-14(21)17(23-2)15(24-16(12)13(11)20)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","SHUOYHLZGOOKOL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-7-10(19)12-14(21)17(23-2)15(24-16(12)13(11)20)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","SHUOYHLZGOOKOL-UHFFFAOYSA-N",0,1,0,13983739,"http://pubchem.ncbi.nlm.nih.gov/compound/13983739","lipidmaps","3,7-Dimethylherbacetin///Herbacetin 3,7-dimethyl ether///LMPK12113155///5,8-dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-chromen-4-one",null,113292,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","The (S)-enantiomer of styrene oxide.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-11-7-10(19)12-14(21)17(23-2)15(24-16(12)13(11)20)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","SHUOYHLZGOOKOL-UHFFFAOYSA-N",{"$nulls":3},"LMPK12113155","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113155","CPD-13773",330.0739528,"3,7-Dimethylherbacetin","InChI=1S/C17H14O7/c1-22-11-7-10(19)12-14(21)17(23-2)15(24-16(12)13(11)20)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","SHUOYHLZGOOKOL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-7-10(19)12-14(21)17(23-2)15(24-16(12)13(11)20)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","SHUOYHLZGOOKOL-UHFFFAOYSA-N",0,1,0,13983739,"http://pubchem.ncbi.nlm.nih.gov/compound/13983739","lipidmaps","3,7-Dimethylherbacetin///Herbacetin 3,7-dimethyl ether///LMPK12113155///5,8-dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-chromen-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061237335205078, 2904.509765625), (66.14459228515625, 2800.801025390625), (67.054916381835938, 3681.272705078125), (70.872489929199219, 3221.425537109375), (77.340629577636719, 3704.404052734375), (91.054695129394531, 3809.1123046875), (95.049713134765625, 19942.8203125), (98.976043701171875, 4272.74169921875), (107.0498046875, 5454.7236328125), (120.04463195800781, 3336.01611328125), (121.02909088134766, 3661.580810546875), (125.92824554443359, 3815.80419921875), (130.06494140625, 5930.31298828125), (136.040283203125, 4710.82421875), (137.02369689941406, 6451.8037109375), (137.05900573730469, 3271.13134765625), (138.03138732910156, 7265.2509765625), (144.08103942871094, 6362.73779296875), (145.90570068359375, 3351.39013671875), (147.04443359375, 4219.23388671875), (150.05528259277344, 31890.880859375), (151.03915405273438, 18608.30078125), (154.06336975097656, 3091.904052734375), (156.71315002441406, 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(228.06533813476562, 27740.494140625), (229.03779602050781, 4248.41357421875), (230.08079528808594, 5618.2451171875), (232.06045532226562, 18420.544921875), (240.06552124023438, 20690.9375), (241.07333374023438, 79170.0546875), (242.04521179199219, 6313.08251953125), (242.08125305175781, 65545.59375), (243.05307006835938, 5853.3232421875), (243.08467102050781, 5660.39306640625), (244.06098937988281, 78948.359375), (245.0657958984375, 4205.2412109375), (255.05215454101562, 6437.38037109375), (256.06057739257812, 26288.017578125), (257.06842041015625, 14124.0712890625), (258.07681274414062, 66972.890625), (259.08352661132812, 39697.984375), (260.05648803710938, 13059.927734375), (269.06866455078125, 32617.373046875), (270.07568359375, 39178.51171875), (271.08404541015625, 7827.755859375), (272.05548095703125, 137638.578125), (273.06192016601562, 34261.22265625), (278.00567626953125, 4467.10693359375), (283.9844970703125, 17164.150390625), (286.07131958007812, 356137.59375), (287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DQXBSJMCLQLJKV-DLBZAZTESA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000181594,"DQXBSJMCLQLJKV-DLBZAZTESA-N",24330,"CHEBI:5718","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5718","A tolualdehyde compound with the methyl substituent at the 4-position.","C17H14O7","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3/t16-,17+/m0/s1","DQXBSJMCLQLJKV-DLBZAZTESA-N",null,"C10424","http://www.genome.jp/dbget-bin/www_bget?C10424","LMPK12070129","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12070129","CPD-8773",330.0739528,"Hildecarpin","InChI=1S/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3","DQXBSJMCLQLJKV-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3/t16-,17+/m0/s1","DQXBSJMCLQLJKV-DLBZAZTESA-N",0,1,0,442773,"http://pubchem.ncbi.nlm.nih.gov/compound/442773","chebi///lipidmaps","Hildecarpin///3,6a-Dihydroxy-2-methoxy-8,9-methylenedioxypterocarpan///C10424///AC1L9DE2///CHEBI:5718///LMPK12070129///99624-64-3",null,24330,"CHEBI:5718","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5718","A tolualdehyde compound with the methyl substituent at the 4-position.","C17H14O7","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3/t16-,17+/m0/s1","DQXBSJMCLQLJKV-DLBZAZTESA-N",null,"C10424","http://www.genome.jp/dbget-bin/www_bget?C10424","LMPK12070129","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12070129","CPD-8773",330.0739528,"Hildecarpin","InChI=1S/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3","DQXBSJMCLQLJKV-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3/t16-,17+/m0/s1","DQXBSJMCLQLJKV-DLBZAZTESA-N",0,1,0,442773,"http://pubchem.ncbi.nlm.nih.gov/compound/442773","chebi///lipidmaps","Hildecarpin///3,6a-Dihydroxy-2-methoxy-8,9-methylenedioxypterocarpan///C10424///AC1L9DE2///CHEBI:5718///LMPK12070129///99624-64-3",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7","HMDB38997","http://www.hmdb.ca/metabolites/HMDB38997",null,"InChI=1S/C17H14O7/c1-23-10-4-7(6-18)3-8-12(10)17(22)13-9(19)5-11(24-2)16(21)14(13)15(8)20/h3-5,18-19,21H,6H2,1-2H3","ALOZPHSYPAYASO-UHFFFAOYSA-N",{"$nulls":3},"LMFA05000672","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000672",null,330.0739528,"Untitled","InChI=1S/C17H14O7/c1-23-10-4-7(6-18)3-8-12(10)17(22)13-9(19)5-11(24-2)16(21)14(13)15(8)20/h3-5,18-19,21H,6H2,1-2H3","ALOZPHSYPAYASO-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-23-10-4-7(6-18)3-8-12(10)17(22)13-9(19)5-11(24-2)16(21)14(13)15(8)20/h3-5,18-19,21H,6H2,1-2H3","ALOZPHSYPAYASO-UHFFFAOYSA-N",0,0,0,15503524,"http://pubchem.ncbi.nlm.nih.gov/compound/15503524","lipidmaps///hmdb","7-Octene-3,5-diyn-1-ol///114020-45-0///Lentialexin///ACMC-20mjk1///7-Octene-3,5-diyne-1-ol///oct-7-en-3,5-diyn-1-ol///SCHEMBL10616584///CTK0I1015",null,171332,null,null,"No description","C17H14O7","HMDB38997","http://www.hmdb.ca/metabolites/HMDB38997",null,"InChI=1S/C17H14O7/c1-23-10-4-7(6-18)3-8-12(10)17(22)13-9(19)5-11(24-2)16(21)14(13)15(8)20/h3-5,18-19,21H,6H2,1-2H3","ALOZPHSYPAYASO-UHFFFAOYSA-N",{"$nulls":3},"LMFA05000672","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000672",null,330.0739528,"Untitled","InChI=1S/C17H14O7/c1-23-10-4-7(6-18)3-8-12(10)17(22)13-9(19)5-11(24-2)16(21)14(13)15(8)20/h3-5,18-19,21H,6H2,1-2H3","ALOZPHSYPAYASO-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-23-10-4-7(6-18)3-8-12(10)17(22)13-9(19)5-11(24-2)16(21)14(13)15(8)20/h3-5,18-19,21H,6H2,1-2H3","ALOZPHSYPAYASO-UHFFFAOYSA-N",0,0,0,15503524,"http://pubchem.ncbi.nlm.nih.gov/compound/15503524","lipidmaps///hmdb","7-Octene-3,5-diyn-1-ol///114020-45-0///Lentialexin///ACMC-20mjk1///7-Octene-3,5-diyne-1-ol///oct-7-en-3,5-diyn-1-ol///SCHEMBL10616584///CTK0I1015",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities.","C17H14O7","HMDB38997","http://www.hmdb.ca/metabolites/HMDB38997",null,"InChI=1S/C17H14O7/c1-3-4-8-5-11-13(17(21)24-8)12-10(7-23-11)9(6-18)16(22-2)15(20)14(12)19/h3-6,19-20H,7H2,1-2H3/b4-3+","SHZXMBWJQUATLH-ONEGZZNKSA-N",{"$nulls":3},"LMFA05000672","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000672","CPD-8132",330.0739528,"cyathusal A","InChI=1S/C17H14O7/c1-3-4-8-5-11-13(17(21)24-8)12-10(7-23-11)9(6-18)16(22-2)15(20)14(12)19/h3-6,19-20H,7H2,1-2H3","SHZXMBWJQUATLH-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-3-4-8-5-11-13(17(21)24-8)12-10(7-23-11)9(6-18)16(22-2)15(20)14(12)19/h3-6,19-20H,7H2,1-2H3/b4-3+","SHZXMBWJQUATLH-ONEGZZNKSA-N",0,1,0,16737098,"http://pubchem.ncbi.nlm.nih.gov/compound/16737098","chebi","cyathusal A///UNII-V5JT94K55J///CHEBI:65702///9,10-dihydroxy-8-methoxy-1-oxo-3-[(1E)-prop-1-en-1-yl]-1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde///CHEMBL375925///V5JT94K55J///943632-90-4",null,113362,"CHEBI:65702","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65702","An organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities.","C17H14O7","HMDB38997","http://www.hmdb.ca/metabolites/HMDB38997",null,"InChI=1S/C17H14O7/c1-3-4-8-5-11-13(17(21)24-8)12-10(7-23-11)9(6-18)16(22-2)15(20)14(12)19/h3-6,19-20H,7H2,1-2H3/b4-3+","SHZXMBWJQUATLH-ONEGZZNKSA-N",{"$nulls":3},"LMFA05000672","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000672","CPD-8132",330.0739528,"cyathusal A","InChI=1S/C17H14O7/c1-3-4-8-5-11-13(17(21)24-8)12-10(7-23-11)9(6-18)16(22-2)15(20)14(12)19/h3-6,19-20H,7H2,1-2H3","SHZXMBWJQUATLH-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-3-4-8-5-11-13(17(21)24-8)12-10(7-23-11)9(6-18)16(22-2)15(20)14(12)19/h3-6,19-20H,7H2,1-2H3/b4-3+","SHZXMBWJQUATLH-ONEGZZNKSA-N",0,1,0,16737098,"http://pubchem.ncbi.nlm.nih.gov/compound/16737098","chebi","cyathusal A///UNII-V5JT94K55J///CHEBI:65702///9,10-dihydroxy-8-methoxy-1-oxo-3-[(1E)-prop-1-en-1-yl]-1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde///CHEMBL375925///V5JT94K55J///943632-90-4",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061237335205078, 2904.509765625), (66.14459228515625, 2800.801025390625), (67.054916381835938, 3681.272705078125), (70.872489929199219, 3221.425537109375), (77.340629577636719, 3704.404052734375), (91.054695129394531, 3809.1123046875), (95.049713134765625, 19942.8203125), (98.976043701171875, 4272.74169921875), (107.0498046875, 5454.7236328125), (120.04463195800781, 3336.01611328125), (121.02909088134766, 3661.580810546875), (125.92824554443359, 3815.80419921875), (130.06494140625, 5930.31298828125), (136.040283203125, 4710.82421875), (137.02369689941406, 6451.8037109375), (137.05900573730469, 3271.13134765625), (138.03138732910156, 7265.2509765625), (144.08103942871094, 6362.73779296875), (145.90570068359375, 3351.39013671875), (147.04443359375, 4219.23388671875), (150.05528259277344, 31890.880859375), (151.03915405273438, 18608.30078125), (154.06336975097656, 3091.904052734375), (156.71315002441406, 4149.84228515625), (160.03933715820312, 4662.79296875), (160.07566833496094, 5956.1533203125), (162.15562438964844, 3296.07421875), (170.02056884765625, 6349.58740234375), (170.06025695800781, 5950.76416015625), (171.06700134277344, 6377.296875), (181.05125427246094, 5448.1787109375), (182.06109619140625, 3574.5947265625), (184.07534790039062, 5629.787109375), (188.07156372070312, 4099.46044921875), (197.04803466796875, 3379.390869140625), (197.08367919921875, 5481.048828125), (198.05549621582031, 17628.89453125), (199.06294250488281, 43587.08203125), (200.06983947753906, 12138.4736328125), (204.06484985351562, 4275.96142578125), (212.07093811035156, 21492.412109375), (213.07838439941406, 32379.662109375), (214.04899597167969, 5635.19921875), (214.08624267578125, 14629.5244140625), (216.06533813476562, 22530.630859375), (217.03717041015625, 13265.482421875), (226.05012512207031, 23438.71484375), (227.02171325683594, 5295.13134765625), (227.05783081054688, 58960.8671875), (228.06533813476562, 27740.494140625), (229.03779602050781, 4248.41357421875), (230.08079528808594, 5618.2451171875), (232.06045532226562, 18420.544921875), (240.06552124023438, 20690.9375), (241.07333374023438, 79170.0546875), (242.04521179199219, 6313.08251953125), (242.08125305175781, 65545.59375), (243.05307006835938, 5853.3232421875), (243.08467102050781, 5660.39306640625), (244.06098937988281, 78948.359375), (245.0657958984375, 4205.2412109375), (255.05215454101562, 6437.38037109375), (256.06057739257812, 26288.017578125), (257.06842041015625, 14124.0712890625), (258.07681274414062, 66972.890625), (259.08352661132812, 39697.984375), (260.05648803710938, 13059.927734375), (269.06866455078125, 32617.373046875), (270.07568359375, 39178.51171875), (271.08404541015625, 7827.755859375), (272.05548095703125, 137638.578125), (273.06192016601562, 34261.22265625), (278.00567626953125, 4467.10693359375), (283.9844970703125, 17164.150390625), (286.07131958007812, 356137.59375), (287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IMEYGBIXGJLUIS-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000413,"d":"4.13E-04"},"IMEYGBIXGJLUIS-UHFFFAOYSA-N",49206,"CHEBI:3719","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3719","A dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5, 3' and 4' respectively.","C17H14O7","HMDB04072","http://www.hmdb.ca/metabolites/HMDB04072",null,"InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","IMEYGBIXGJLUIS-UHFFFAOYSA-N",null,"C10033","http://www.genome.jp/dbget-bin/www_bget?C10033","LMPK12111227","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111227","CPD-15482",330.0739528,"Cirsiliol","InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","IMEYGBIXGJLUIS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","IMEYGBIXGJLUIS-UHFFFAOYSA-N",0,1,0,160237,"http://pubchem.ncbi.nlm.nih.gov/compound/160237","chebi///lipidmaps///metacyc","Cirsiliol///34334-69-5///CHEMBL72637///3',4',5-Trihydroxy-6,7-dimethoxyflavone///6,7-Dimethoxy-5,3',4'-trihydroxyflavone///CHEBI:3719///3',4',5-trihydoxy-6,7-dimethoxyflavone///ST50331608///6,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONE///2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one///4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-///AC1Q6AIE///AC1L4N9W///SCHEMBL1614677///CTK8I3082///6-methoxyluteolin 7-methyl ether///ZINC4098510///AR-1E8915///AR-1E8916///BDBM50025321///LMPK12111227///ZINC04098510///AKOS025287589///MCULE-9854332110///HE005498///HE181170///5,3',4'-trihydroxy-6,7-dimethoxyflavone///LS-193892///FT-0620861///5,3'',4''-Trihydroxy-6,7-dimethoxyflavone///C10033///2-(3,4-Dihydroxy-phenyl)-5-hydroxy-6,7-dimethoxy-chromen-4-one///2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one///2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one",null,49206,"CHEBI:3719","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3719","A dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5, 3' and 4' respectively.","C17H14O7","HMDB04072","http://www.hmdb.ca/metabolites/HMDB04072",null,"InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","IMEYGBIXGJLUIS-UHFFFAOYSA-N",null,"C10033","http://www.genome.jp/dbget-bin/www_bget?C10033","LMPK12111227","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111227","CPD-15482",330.0739528,"Cirsiliol","InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","IMEYGBIXGJLUIS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","IMEYGBIXGJLUIS-UHFFFAOYSA-N",0,1,0,160237,"http://pubchem.ncbi.nlm.nih.gov/compound/160237","chebi///lipidmaps///metacyc","Cirsiliol///34334-69-5///CHEMBL72637///3',4',5-Trihydroxy-6,7-dimethoxyflavone///6,7-Dimethoxy-5,3',4'-trihydroxyflavone///CHEBI:3719///3',4',5-trihydoxy-6,7-dimethoxyflavone///ST50331608///6,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONE///2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one///4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-///AC1Q6AIE///AC1L4N9W///SCHEMBL1614677///CTK8I3082///6-methoxyluteolin 7-methyl ether///ZINC4098510///AR-1E8915///AR-1E8916///BDBM50025321///LMPK12111227///ZINC04098510///AKOS025287589///MCULE-9854332110///HE005498///HE181170///5,3',4'-trihydroxy-6,7-dimethoxyflavone///LS-193892///FT-0620861///5,3'',4''-Trihydroxy-6,7-dimethoxyflavone///C10033///2-(3,4-Dihydroxy-phenyl)-5-hydroxy-6,7-dimethoxy-chromen-4-one///2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one///2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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4.","C17H14O7","HMDB04072","http://www.hmdb.ca/metabolites/HMDB04072",null,"InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","FMEHGPQTMOPUGM-UHFFFAOYSA-N",null,"C05627","http://www.genome.jp/dbget-bin/www_bget?C05627","LMPK12112752","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112752","CPD-14946",330.0739528,"Quercetin 3,3'-dimethyl ether","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","FMEHGPQTMOPUGM-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","FMEHGPQTMOPUGM-UHFFFAOYSA-N",0,1,0,5316900,"http://pubchem.ncbi.nlm.nih.gov/compound/5316900","lipidmaps///metacyc","Quercetin 3,3'-dimethyl ether///3,3'-Dimethylquercetin///3,3'-Di-O-methylquercetin///Quercetin-3,3-dimethyl ether///3,3'-Dimethoxyquercetin///NSC 254669///5,7,4'-Trihydroxy-3,3'-dimethoxyflavone///4382-17-6///AC1NSUVV///3,3'-Dimethylquercetol///UNII-J03N0KJ42I///Quercetin-3,3'-dimethylether///CHEMBL511363///J03N0KJ42I///Quercetin-3,3'-dimethyl ether///SCHEMBL1252850///3,3'-O-DIMETHYLQUERCETIN///FMEHGPQTMOPUGM-UHFFFAOYSA-N///LMPK12112752///NSC254669///NSC-254669///Flavone,5,7-trihydroxy-3,3'-dimethoxy-///HE205098///Flavone, 4',5,7-trihydroxy-3,3'-dimethoxy-///Flavone, 4',5,7-trihydroxy-3,3'-dimethoxy- (8CI)///5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy- (9CI)///4H-1-Benzopyran-4-one,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-///4H-1-Benzoyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-",null,29664,"CHEBI:1883","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1883","A member of the class of  phenols that is  styrene carrying a hydroxy substituent at position 4.","C17H14O7","HMDB04072","http://www.hmdb.ca/metabolites/HMDB04072",null,"InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","FMEHGPQTMOPUGM-UHFFFAOYSA-N",null,"C05627","http://www.genome.jp/dbget-bin/www_bget?C05627","LMPK12112752","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112752","CPD-14946",330.0739528,"Quercetin 3,3'-dimethyl ether","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","FMEHGPQTMOPUGM-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","FMEHGPQTMOPUGM-UHFFFAOYSA-N",0,1,0,5316900,"http://pubchem.ncbi.nlm.nih.gov/compound/5316900","lipidmaps///metacyc","Quercetin 3,3'-dimethyl ether///3,3'-Dimethylquercetin///3,3'-Di-O-methylquercetin///Quercetin-3,3-dimethyl ether///3,3'-Dimethoxyquercetin///NSC 254669///5,7,4'-Trihydroxy-3,3'-dimethoxyflavone///4382-17-6///AC1NSUVV///3,3'-Dimethylquercetol///UNII-J03N0KJ42I///Quercetin-3,3'-dimethylether///CHEMBL511363///J03N0KJ42I///Quercetin-3,3'-dimethyl ether///SCHEMBL1252850///3,3'-O-DIMETHYLQUERCETIN///FMEHGPQTMOPUGM-UHFFFAOYSA-N///LMPK12112752///NSC254669///NSC-254669///Flavone,5,7-trihydroxy-3,3'-dimethoxy-///HE205098///Flavone, 4',5,7-trihydroxy-3,3'-dimethoxy-///Flavone, 4',5,7-trihydroxy-3,3'-dimethoxy- (8CI)///5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy- (9CI)///4H-1-Benzopyran-4-one,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-///4H-1-Benzoyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-15-4-8(3-12(21)17(15)23-2)13-7-11(20)16-10(19)5-9(18)6-14(16)24-13/h3-7,18-19,21H,1-2H3","FVFZGRNGSUVGKQ-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12110879","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12110879",null,330.0739528,"Apometzgerin","InChI=1S/C17H14O7/c1-22-15-4-8(3-12(21)17(15)23-2)13-7-11(20)16-10(19)5-9(18)6-14(16)24-13/h3-7,18-19,21H,1-2H3","FVFZGRNGSUVGKQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-15-4-8(3-12(21)17(15)23-2)13-7-11(20)16-10(19)5-9(18)6-14(16)24-13/h3-7,18-19,21H,1-2H3","FVFZGRNGSUVGKQ-UHFFFAOYSA-N",0,1,0,5488643,"http://pubchem.ncbi.nlm.nih.gov/compound/5488643","lipidmaps","Apometzgerin///Tricetin 3',4'-dimethyl ether///76900-87-3///5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)chromen-4-one///AC1NUQQS///AC1Q47IE///LMPK12110879///ZINC14644693///HE205090///KB-290716///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-///4H-1-BENZOPYRAN-4-ONE,5,7-DIHYDROXY-2-(3-HYDROXY-4,5-DIMETHOXYPHENYL) -",null,31935,"CHEBI:38961","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38961","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-15-4-8(3-12(21)17(15)23-2)13-7-11(20)16-10(19)5-9(18)6-14(16)24-13/h3-7,18-19,21H,1-2H3","FVFZGRNGSUVGKQ-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12110879","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12110879",null,330.0739528,"Apometzgerin","InChI=1S/C17H14O7/c1-22-15-4-8(3-12(21)17(15)23-2)13-7-11(20)16-10(19)5-9(18)6-14(16)24-13/h3-7,18-19,21H,1-2H3","FVFZGRNGSUVGKQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-15-4-8(3-12(21)17(15)23-2)13-7-11(20)16-10(19)5-9(18)6-14(16)24-13/h3-7,18-19,21H,1-2H3","FVFZGRNGSUVGKQ-UHFFFAOYSA-N",0,1,0,5488643,"http://pubchem.ncbi.nlm.nih.gov/compound/5488643","lipidmaps","Apometzgerin///Tricetin 3',4'-dimethyl ether///76900-87-3///5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)chromen-4-one///AC1NUQQS///AC1Q47IE///LMPK12110879///ZINC14644693///HE205090///KB-290716///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-///4H-1-BENZOPYRAN-4-ONE,5,7-DIHYDROXY-2-(3-HYDROXY-4,5-DIMETHOXYPHENYL) -",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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2-position.","C17H14O7","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C17H14O7/c1-22-15-11-10(16(23-2)17(24-3)14(15)21)12(19)7-5-4-6-8(18)9(7)13(11)20/h4-6,18,21H,1-3H3","MGRHBGCZDYUXJH-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",null,null,"CPD-9631",330.0739528,"1,7-dihydroxy-5,6,8-trimethoxyanthraquinone","InChI=1S/C17H14O7/c1-22-15-11-10(16(23-2)17(24-3)14(15)21)12(19)7-5-4-6-8(18)9(7)13(11)20/h4-6,18,21H,1-3H3","MGRHBGCZDYUXJH-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-15-11-10(16(23-2)17(24-3)14(15)21)12(19)7-5-4-6-8(18)9(7)13(11)20/h4-6,18,21H,1-3H3","MGRHBGCZDYUXJH-UHFFFAOYSA-N",0,1,0,25202320,"http://pubchem.ncbi.nlm.nih.gov/compound/25202320","metacyc","1,7-dihydroxy-5,6,8-trimethoxyanthraquinone",null,73912,"CHEBI:27434","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27434","A tolualdehyde compound with the methyl substituent at the 2-position.","C17H14O7","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C17H14O7/c1-22-15-11-10(16(23-2)17(24-3)14(15)21)12(19)7-5-4-6-8(18)9(7)13(11)20/h4-6,18,21H,1-3H3","MGRHBGCZDYUXJH-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",null,null,"CPD-9631",330.0739528,"1,7-dihydroxy-5,6,8-trimethoxyanthraquinone","InChI=1S/C17H14O7/c1-22-15-11-10(16(23-2)17(24-3)14(15)21)12(19)7-5-4-6-8(18)9(7)13(11)20/h4-6,18,21H,1-3H3","MGRHBGCZDYUXJH-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-15-11-10(16(23-2)17(24-3)14(15)21)12(19)7-5-4-6-8(18)9(7)13(11)20/h4-6,18,21H,1-3H3","MGRHBGCZDYUXJH-UHFFFAOYSA-N",0,1,0,25202320,"http://pubchem.ncbi.nlm.nih.gov/compound/25202320","metacyc","1,7-dihydroxy-5,6,8-trimethoxyanthraquinone",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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2-position.","C17H14O7","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C17H14O7/c1-22-11-7-10(19)12-13(20)14(21)15(24-17(12)16(11)23-2)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","JQUOXVDGPYAXTH-UHFFFAOYSA-N",{"$nulls":3},"LMPK12113157","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113157","CPD0-1075",330.0739528,"Herbacetin 7,8-dimethyl ether","InChI=1S/C17H14O7/c1-22-11-7-10(19)12-13(20)14(21)15(24-17(12)16(11)23-2)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","JQUOXVDGPYAXTH-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-7-10(19)12-13(20)14(21)15(24-17(12)16(11)23-2)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","JQUOXVDGPYAXTH-UHFFFAOYSA-N",0,1,0,14034221,"http://pubchem.ncbi.nlm.nih.gov/compound/14034221","lipidmaps","Herbacetin 7,8-dimethyl ether///3,5,4'-Trihydroxy-7,8-dimethoxyflavone///LMPK12113157",null,56879,"CHEBI:27434","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27434","A tolualdehyde compound with the methyl substituent at the 2-position.","C17H14O7","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C17H14O7/c1-22-11-7-10(19)12-13(20)14(21)15(24-17(12)16(11)23-2)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","JQUOXVDGPYAXTH-UHFFFAOYSA-N",{"$nulls":3},"LMPK12113157","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113157","CPD0-1075",330.0739528,"Herbacetin 7,8-dimethyl ether","InChI=1S/C17H14O7/c1-22-11-7-10(19)12-13(20)14(21)15(24-17(12)16(11)23-2)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","JQUOXVDGPYAXTH-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-7-10(19)12-13(20)14(21)15(24-17(12)16(11)23-2)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","JQUOXVDGPYAXTH-UHFFFAOYSA-N",0,1,0,14034221,"http://pubchem.ncbi.nlm.nih.gov/compound/14034221","lipidmaps","Herbacetin 7,8-dimethyl ether///3,5,4'-Trihydroxy-7,8-dimethoxyflavone///LMPK12113157",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-7-4-9-5-10-14(11(19)6-12(22-3)15(10)20)16(24-8(2)18)13(9)17(21)23-7/h5-7H,4H2,1-3H3/t7-/m1/s1","PGYHWYHNVHYXFQ-SSDOTTSWSA-N",{"$nulls":6},330.0739528,"Untitled","InChI=1S/C17H14O7/c1-7-4-9-5-10-14(11(19)6-12(22-3)15(10)20)16(24-8(2)18)13(9)17(21)23-7/h5-7H,4H2,1-3H3","PGYHWYHNVHYXFQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-7-4-9-5-10-14(11(19)6-12(22-3)15(10)20)16(24-8(2)18)13(9)17(21)23-7/h5-7H,4H2,1-3H3/t7-/m1/s1","PGYHWYHNVHYXFQ-SSDOTTSWSA-N",0,0,0,519642,"http://pubchem.ncbi.nlm.nih.gov/compound/519642","hmdb","2-Vinylthiophene///1918-82-7///2-ethenylthiophene///Thiophene, 2-ethenyl-///ORNUPNRNNSVZTC-UHFFFAOYSA-N///2-viniylthiophene///2-vinyl-thiophene///2-Vinylthiophene #///AC1LASRZ///ACMC-209evh///SCHEMBL36752///Jsp003944///SCHEMBL12304091///CTK0H3582///ANW-23547///ZINC32150628///AKOS005064376///AM84662///NE46214///AJ-84786///AK-76634///CJ-17885///HE027944///SC-22334///AB0052365///KB-125151///ST2404547///4CH-017757///Z5482///I14-35739///F1967-3023",null,171312,null,null,"No description","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-7-4-9-5-10-14(11(19)6-12(22-3)15(10)20)16(24-8(2)18)13(9)17(21)23-7/h5-7H,4H2,1-3H3/t7-/m1/s1","PGYHWYHNVHYXFQ-SSDOTTSWSA-N",{"$nulls":6},330.0739528,"Untitled","InChI=1S/C17H14O7/c1-7-4-9-5-10-14(11(19)6-12(22-3)15(10)20)16(24-8(2)18)13(9)17(21)23-7/h5-7H,4H2,1-3H3","PGYHWYHNVHYXFQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-7-4-9-5-10-14(11(19)6-12(22-3)15(10)20)16(24-8(2)18)13(9)17(21)23-7/h5-7H,4H2,1-3H3/t7-/m1/s1","PGYHWYHNVHYXFQ-SSDOTTSWSA-N",0,0,0,519642,"http://pubchem.ncbi.nlm.nih.gov/compound/519642","hmdb","2-Vinylthiophene///1918-82-7///2-ethenylthiophene///Thiophene, 2-ethenyl-///ORNUPNRNNSVZTC-UHFFFAOYSA-N///2-viniylthiophene///2-vinyl-thiophene///2-Vinylthiophene #///AC1LASRZ///ACMC-209evh///SCHEMBL36752///Jsp003944///SCHEMBL12304091///CTK0H3582///ANW-23547///ZINC32150628///AKOS005064376///AM84662///NE46214///AJ-84786///AK-76634///CJ-17885///HE027944///SC-22334///AB0052365///KB-125151///ST2404547///4CH-017757///Z5482///I14-35739///F1967-3023",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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Isolated from Salvia tomentosa and Artemisia asiatica, it exhibits anti-allergic, anti-inflammatory and apoptosis inducing activties.","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","GLAAQZFBFGEBPS-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111235","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111235",null,330.0739528,"Jaceosidin","InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","GLAAQZFBFGEBPS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","GLAAQZFBFGEBPS-UHFFFAOYSA-N",0,1,0,5379096,"http://pubchem.ncbi.nlm.nih.gov/compound/5379096","chebi///lipidmaps","Jaceosidin///18085-97-7///5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one///4',5,7-Trihydroxy-3',6-dimethoxyflavone///CHEBI:66103///5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-chromen-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-///JACEOSIDINE///AC1NTE3G///CHEMBL487601///SCHEMBL3960077///BDBM84984///CTK4D7727///GLAAQZFBFGEBPS-UHFFFAOYSA-N///9484AA///ANW-62561///LMPK12111235///SC3961///ZINC14779854///AKOS015917411///AC-7927///4CN-3058///AJ-65365///AK101903///BT000517///HE024783///4',5,7-Trihydroxy 3',6-dimethoxyflavone///AB0088285///KB-187977///TC-151306///FT-0686647///ST24044114///TL80090009///I14-9712///Q-100215///5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-",null,35851,"CHEBI:66103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66103","A trihydroxyflavone that is flavone with hydroxy groups at positions 5, 7 and 4' and methoxy groups at positions 3' and 6. Isolated from Salvia tomentosa and Artemisia asiatica, it exhibits anti-allergic, anti-inflammatory and apoptosis inducing activties.","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","GLAAQZFBFGEBPS-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111235","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111235",null,330.0739528,"Jaceosidin","InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","GLAAQZFBFGEBPS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","GLAAQZFBFGEBPS-UHFFFAOYSA-N",0,1,0,5379096,"http://pubchem.ncbi.nlm.nih.gov/compound/5379096","chebi///lipidmaps","Jaceosidin///18085-97-7///5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one///4',5,7-Trihydroxy-3',6-dimethoxyflavone///CHEBI:66103///5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-chromen-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-///JACEOSIDINE///AC1NTE3G///CHEMBL487601///SCHEMBL3960077///BDBM84984///CTK4D7727///GLAAQZFBFGEBPS-UHFFFAOYSA-N///9484AA///ANW-62561///LMPK12111235///SC3961///ZINC14779854///AKOS015917411///AC-7927///4CN-3058///AJ-65365///AK101903///BT000517///HE024783///4',5,7-Trihydroxy 3',6-dimethoxyflavone///AB0088285///KB-187977///TC-151306///FT-0686647///ST24044114///TL80090009///I14-9712///Q-100215///5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1","JCMPRFCVZKOFIT-QGZVFWFLSA-N",null,"C03040","http://www.genome.jp/dbget-bin/www_bget?C03040",null,null,"CPD-1907",330.0739528,"(-)-Bisdechlorogeodin","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1","JCMPRFCVZKOFIT-QGZVFWFLSA-N",0,1,0,6857341,"http://pubchem.ncbi.nlm.nih.gov/compound/6857341","chebi///metacyc","(-)-Bisdechlorogeodin///(2R)-bisdechlorogeodin///59187-35-8///methyl (2R)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate///AC1OAGEZ///CHEBI:15391///ZINC6069877///C03040///methyl (2R)-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate",null,53434,"CHEBI:15391","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15391","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1","JCMPRFCVZKOFIT-QGZVFWFLSA-N",null,"C03040","http://www.genome.jp/dbget-bin/www_bget?C03040",null,null,"CPD-1907",330.0739528,"(-)-Bisdechlorogeodin","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1","JCMPRFCVZKOFIT-QGZVFWFLSA-N",0,1,0,6857341,"http://pubchem.ncbi.nlm.nih.gov/compound/6857341","chebi///metacyc","(-)-Bisdechlorogeodin///(2R)-bisdechlorogeodin///59187-35-8///methyl (2R)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate///AC1OAGEZ///CHEBI:15391///ZINC6069877///C03040///methyl (2R)-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6-3-8(19)12-14-11(6)9(20)4-10(21)13(14)16(23)17(24,15(12)22)5-7(2)18/h3-4,19-21,24H,5H2,1-2H3","TZARUQGWUTUJCN-UHFFFAOYSA-N",{"$nulls":5},"CPD-17102",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-3-8(19)12-14-11(6)9(20)4-10(21)13(14)16(23)17(24,15(12)22)5-7(2)18/h3-4,19-21,24H,5H2,1-2H3","TZARUQGWUTUJCN-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-3-8(19)12-14-11(6)9(20)4-10(21)13(14)16(23)17(24,15(12)22)5-7(2)18/h3-4,19-21,24H,5H2,1-2H3","TZARUQGWUTUJCN-UHFFFAOYSA-N",0,0,0,86290101,"http://pubchem.ncbi.nlm.nih.gov/compound/86290101","chebi///metacyc","5-(dihydroxymethyl)furan-2-carbaldehyde///SCHEMBL4732744///CHEBI:83386///2-(dihydroxymethyl)-5-formylfuran///5-(dihydroxymethyl)-2-furaldehyde///5-(dihydroxymethyl)-2-furancarbaldehyde///5-(dihydroxymethyl)-2-furancarboxaldehyde///C20900",null,193438,"CHEBI:83386","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83386","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6-3-8(19)12-14-11(6)9(20)4-10(21)13(14)16(23)17(24,15(12)22)5-7(2)18/h3-4,19-21,24H,5H2,1-2H3","TZARUQGWUTUJCN-UHFFFAOYSA-N",{"$nulls":5},"CPD-17102",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-3-8(19)12-14-11(6)9(20)4-10(21)13(14)16(23)17(24,15(12)22)5-7(2)18/h3-4,19-21,24H,5H2,1-2H3","TZARUQGWUTUJCN-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-3-8(19)12-14-11(6)9(20)4-10(21)13(14)16(23)17(24,15(12)22)5-7(2)18/h3-4,19-21,24H,5H2,1-2H3","TZARUQGWUTUJCN-UHFFFAOYSA-N",0,0,0,86290101,"http://pubchem.ncbi.nlm.nih.gov/compound/86290101","chebi///metacyc","5-(dihydroxymethyl)furan-2-carbaldehyde///SCHEMBL4732744///CHEBI:83386///2-(dihydroxymethyl)-5-formylfuran///5-(dihydroxymethyl)-2-furaldehyde///5-(dihydroxymethyl)-2-furancarbaldehyde///5-(dihydroxymethyl)-2-furancarboxaldehyde///C20900",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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respectively.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-10-3-8(4-11(7-10)23-2)17-16(21)15(20)14-12(19)5-9(18)6-13(14)24-17/h3-7,18-19,21H,1-2H3","HEJAFZFLVQINJF-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12111659","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111659","CPD-17102",330.0739528,"Morelosin","InChI=1S/C17H14O7/c1-22-10-3-8(4-11(7-10)23-2)17-16(21)15(20)14-12(19)5-9(18)6-13(14)24-17/h3-7,18-19,21H,1-2H3","HEJAFZFLVQINJF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-10-3-8(4-11(7-10)23-2)17-16(21)15(20)14-12(19)5-9(18)6-13(14)24-17/h3-7,18-19,21H,1-2H3","HEJAFZFLVQINJF-UHFFFAOYSA-N",0,1,0,5492310,"http://pubchem.ncbi.nlm.nih.gov/compound/5492310","lipidmaps","Morelosin///4H-1-Benzopyran-4-one, 2-(3,5-dimethoxyphenyl)-3,5,7-trihydroxy-///62008-19-9///AC1NUT28///CTK2F4176///LMPK12111659///HE365149///3,5,7-Trihydroxy-3',5'-dimethoxyflavone///2-(3,5-dimethoxyphenyl)-3,5,7-trihydroxychromen-4-one",null,40564,"CHEBI:83386","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83386","A member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-10-3-8(4-11(7-10)23-2)17-16(21)15(20)14-12(19)5-9(18)6-13(14)24-17/h3-7,18-19,21H,1-2H3","HEJAFZFLVQINJF-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12111659","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111659","CPD-17102",330.0739528,"Morelosin","InChI=1S/C17H14O7/c1-22-10-3-8(4-11(7-10)23-2)17-16(21)15(20)14-12(19)5-9(18)6-13(14)24-17/h3-7,18-19,21H,1-2H3","HEJAFZFLVQINJF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-10-3-8(4-11(7-10)23-2)17-16(21)15(20)14-12(19)5-9(18)6-13(14)24-17/h3-7,18-19,21H,1-2H3","HEJAFZFLVQINJF-UHFFFAOYSA-N",0,1,0,5492310,"http://pubchem.ncbi.nlm.nih.gov/compound/5492310","lipidmaps","Morelosin///4H-1-Benzopyran-4-one, 2-(3,5-dimethoxyphenyl)-3,5,7-trihydroxy-///62008-19-9///AC1NUT28///CTK2F4176///LMPK12111659///HE365149///3,5,7-Trihydroxy-3',5'-dimethoxyflavone///2-(3,5-dimethoxyphenyl)-3,5,7-trihydroxychromen-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","KWMAWXWUGIEVDG-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112870","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112870","CPD0-1075",330.0739528,"Eupalitin","InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","KWMAWXWUGIEVDG-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","KWMAWXWUGIEVDG-UHFFFAOYSA-N",0,1,0,5748611,"http://pubchem.ncbi.nlm.nih.gov/compound/5748611","lipidmaps///wikidata","Eupalitin///UNII-P5KF23690D///P5KF23690D///6,7-Dimethoxy-3,5,4'-trihydroxyflavone///29536-41-2///AC1NX8V7///SCHEMBL1144456///LMPK12112870///ZINC14779587///HE062473///HE332616///3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one///4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-",null,65103,null,null,"No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","KWMAWXWUGIEVDG-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112870","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112870","CPD0-1075",330.0739528,"Eupalitin","InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","KWMAWXWUGIEVDG-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","KWMAWXWUGIEVDG-UHFFFAOYSA-N",0,1,0,5748611,"http://pubchem.ncbi.nlm.nih.gov/compound/5748611","lipidmaps///wikidata","Eupalitin///UNII-P5KF23690D///P5KF23690D///6,7-Dimethoxy-3,5,4'-trihydroxyflavone///29536-41-2///AC1NX8V7///SCHEMBL1144456///LMPK12112870///ZINC14779587///HE062473///HE332616///3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one///4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6-12(19)10-11(17(24-3)13(6)20)15(22)9-7(14(10)21)4-5-8(18)16(9)23-2/h4-5,18-20H,1-3H3","UKLWSIGRPNPAPL-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-12(19)10-11(17(24-3)13(6)20)15(22)9-7(14(10)21)4-5-8(18)16(9)23-2/h4-5,18-20H,1-3H3","UKLWSIGRPNPAPL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-12(19)10-11(17(24-3)13(6)20)15(22)9-7(14(10)21)4-5-8(18)16(9)23-2/h4-5,18-20H,1-3H3","UKLWSIGRPNPAPL-UHFFFAOYSA-N",0,0,0,204482,"http://pubchem.ncbi.nlm.nih.gov/compound/204482","metacyc","Ethylphosphonic acid///6779-09-5///Phosphonic acid, ethyl-///GATNOFPXSDHULC-UHFFFAOYSA-N///ETHYLPHOSPHONATE///Ethanephosphonic acid///Phosphate analogue, 6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,177691,null,null,"No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6-12(19)10-11(17(24-3)13(6)20)15(22)9-7(14(10)21)4-5-8(18)16(9)23-2/h4-5,18-20H,1-3H3","UKLWSIGRPNPAPL-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-12(19)10-11(17(24-3)13(6)20)15(22)9-7(14(10)21)4-5-8(18)16(9)23-2/h4-5,18-20H,1-3H3","UKLWSIGRPNPAPL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-12(19)10-11(17(24-3)13(6)20)15(22)9-7(14(10)21)4-5-8(18)16(9)23-2/h4-5,18-20H,1-3H3","UKLWSIGRPNPAPL-UHFFFAOYSA-N",0,0,0,204482,"http://pubchem.ncbi.nlm.nih.gov/compound/204482","metacyc","Ethylphosphonic acid///6779-09-5///Phosphonic acid, ethyl-///GATNOFPXSDHULC-UHFFFAOYSA-N///ETHYLPHOSPHONATE///Ethanephosphonic acid///Phosphate analogue, 6///AC1L4COA///SCHEMBL35435///289876_ALDRICH///SCHEMBL9711348///CHEMBL3234431///BDBM84557///CTK3J2226///EINECS 229-839-2///ZINC29786474///AKOS015892851///AK477255///KB-51642///OR022890///S851///DB-009742///FT-0695008///I04-10082",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(17(16)23-2)13(20)14(21)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","AFEOHOFUAGTTRM-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMPK12112869","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112869",null,330.0739528,"6-Hydroxykaempferol 5,6-dimethyl ether","InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(17(16)23-2)13(20)14(21)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","AFEOHOFUAGTTRM-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(17(16)23-2)13(20)14(21)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","AFEOHOFUAGTTRM-UHFFFAOYSA-N",0,1,0,44259770,"http://pubchem.ncbi.nlm.nih.gov/compound/44259770","lipidmaps","6-Hydroxykaempferol 5,6-dimethyl ether///LMPK12112869",null,1921,"CHEBI:82454","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82454","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(17(16)23-2)13(20)14(21)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","AFEOHOFUAGTTRM-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMPK12112869","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112869",null,330.0739528,"6-Hydroxykaempferol 5,6-dimethyl ether","InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(17(16)23-2)13(20)14(21)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","AFEOHOFUAGTTRM-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(17(16)23-2)13(20)14(21)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","AFEOHOFUAGTTRM-UHFFFAOYSA-N",0,1,0,44259770,"http://pubchem.ncbi.nlm.nih.gov/compound/44259770","lipidmaps","6-Hydroxykaempferol 5,6-dimethyl ether///LMPK12112869",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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acid.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-17(23-2)14(21)12-10(18)7-11(19)13(20)16(12)24-15/h3-7,18-20H,1-2H3","VKDBWLYSNXBRNO-UHFFFAOYSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586","LMPK12113171","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113171","3-OXOADIPATE-ENOL-LACTONE",330.0739528,"5,7,8-Trihydroxy-3,4'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-17(23-2)14(21)12-10(18)7-11(19)13(20)16(12)24-15/h3-7,18-20H,1-2H3","VKDBWLYSNXBRNO-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-17(23-2)14(21)12-10(18)7-11(19)13(20)16(12)24-15/h3-7,18-20H,1-2H3","VKDBWLYSNXBRNO-UHFFFAOYSA-N",0,1,0,44259972,"http://pubchem.ncbi.nlm.nih.gov/compound/44259972","lipidmaps","5,7,8-Trihydroxy-3,4'-dimethoxyflavone///LMPK12113171",null,128347,"CHEBI:58425///CHEBI:18267","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58425///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18267","A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.///The 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-17(23-2)14(21)12-10(18)7-11(19)13(20)16(12)24-15/h3-7,18-20H,1-2H3","VKDBWLYSNXBRNO-UHFFFAOYSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586","LMPK12113171","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113171","3-OXOADIPATE-ENOL-LACTONE",330.0739528,"5,7,8-Trihydroxy-3,4'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-17(23-2)14(21)12-10(18)7-11(19)13(20)16(12)24-15/h3-7,18-20H,1-2H3","VKDBWLYSNXBRNO-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-17(23-2)14(21)12-10(18)7-11(19)13(20)16(12)24-15/h3-7,18-20H,1-2H3","VKDBWLYSNXBRNO-UHFFFAOYSA-N",0,1,0,44259972,"http://pubchem.ncbi.nlm.nih.gov/compound/44259972","lipidmaps","5,7,8-Trihydroxy-3,4'-dimethoxyflavone///LMPK12113171",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GWHLXSNSYSNMEV-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00015644,"GWHLXSNSYSNMEV-UHFFFAOYSA-N",38607,"CHEBI:58425///CHEBI:18267","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58425///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18267","A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.///The 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid.","C17H14O7","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C17H14O7/c1-22-13-4-3-8(5-10(13)18)9-7-24-17-14(15(9)21)11(19)6-12(20)16(17)23-2/h3-7,18-20H,1-2H3","GWHLXSNSYSNMEV-UHFFFAOYSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586","LMPK12050434","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050434","3-OXOADIPATE-ENOL-LACTONE",330.0739528,"BRN 1354521","InChI=1S/C17H14O7/c1-22-13-4-3-8(5-10(13)18)9-7-24-17-14(15(9)21)11(19)6-12(20)16(17)23-2/h3-7,18-20H,1-2H3","GWHLXSNSYSNMEV-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-4-3-8(5-10(13)18)9-7-24-17-14(15(9)21)11(19)6-12(20)16(17)23-2/h3-7,18-20H,1-2H3","GWHLXSNSYSNMEV-UHFFFAOYSA-N",0,1,0,5745466,"http://pubchem.ncbi.nlm.nih.gov/compound/5745466","lipidmaps","BRN 1354521///3',5,7-Trihydroxy-4',8-dimethoxyisoflavone///5,7,3'-Trihydroxy-8,4'-dimethoxyisoflavone///5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-methoxy-///AC1NX6R3///SCHEMBL6338407///LMPK12050434///LS-39597///5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-methoxychromen-4-one///56419-18-2",null,38607,"CHEBI:58425///CHEBI:18267","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58425///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18267","A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.///The 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid.","C17H14O7","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C17H14O7/c1-22-13-4-3-8(5-10(13)18)9-7-24-17-14(15(9)21)11(19)6-12(20)16(17)23-2/h3-7,18-20H,1-2H3","GWHLXSNSYSNMEV-UHFFFAOYSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586","LMPK12050434","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050434","3-OXOADIPATE-ENOL-LACTONE",330.0739528,"BRN 1354521","InChI=1S/C17H14O7/c1-22-13-4-3-8(5-10(13)18)9-7-24-17-14(15(9)21)11(19)6-12(20)16(17)23-2/h3-7,18-20H,1-2H3","GWHLXSNSYSNMEV-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-4-3-8(5-10(13)18)9-7-24-17-14(15(9)21)11(19)6-12(20)16(17)23-2/h3-7,18-20H,1-2H3","GWHLXSNSYSNMEV-UHFFFAOYSA-N",0,1,0,5745466,"http://pubchem.ncbi.nlm.nih.gov/compound/5745466","lipidmaps","BRN 1354521///3',5,7-Trihydroxy-4',8-dimethoxyisoflavone///5,7,3'-Trihydroxy-8,4'-dimethoxyisoflavone///5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-methoxy-///AC1NX6R3///SCHEMBL6338407///LMPK12050434///LS-39597///5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-methoxychromen-4-one///56419-18-2",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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3-chloro-1,2-propanediol.","C17H14O7","HMDB37354","http://www.hmdb.ca/metabolites/HMDB37354",null,"InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","MHALJYZRPGYQSI-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112411","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112411","CPD-14949",330.0739528,"Dillenetin","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","MHALJYZRPGYQSI-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","MHALJYZRPGYQSI-UHFFFAOYSA-N",0,1,0,5487855,"http://pubchem.ncbi.nlm.nih.gov/compound/5487855","lipidmaps///metacyc///hmdb","Dillenetin///3',4'-Dimethoxyquercetin///UNII-S3Z5LJ2T0Y///3306-29-4///3,4-Dimethoxy-3,5,7-trihydroxyflavone///3,5,7-Trihydroxy-3',4'-dimethoxyflavone///AC1NUPXC///3',4'-dimethylquercetin///3',4'-O-dimethylquercetin///S3Z5LJ2T0Y///Ambap3306-29-4///SCHEMBL3211188///CHEMBL2043330///quercetin 3',4'-dimethyl ether///ZINC6018683///LMPK12112411///AK391306///HE005684///HE181209///2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxychromen-4-one///2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one///2-(3,4-Dimethoxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-",null,74082,"CHEBI:18663","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18663","The (R)-stereoisomer of 3-chloro-1,2-propanediol.","C17H14O7","HMDB37354","http://www.hmdb.ca/metabolites/HMDB37354",null,"InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","MHALJYZRPGYQSI-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112411","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112411","CPD-14949",330.0739528,"Dillenetin","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","MHALJYZRPGYQSI-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","MHALJYZRPGYQSI-UHFFFAOYSA-N",0,1,0,5487855,"http://pubchem.ncbi.nlm.nih.gov/compound/5487855","lipidmaps///metacyc///hmdb","Dillenetin///3',4'-Dimethoxyquercetin///UNII-S3Z5LJ2T0Y///3306-29-4///3,4-Dimethoxy-3,5,7-trihydroxyflavone///3,5,7-Trihydroxy-3',4'-dimethoxyflavone///AC1NUPXC///3',4'-dimethylquercetin///3',4'-O-dimethylquercetin///S3Z5LJ2T0Y///Ambap3306-29-4///SCHEMBL3211188///CHEMBL2043330///quercetin 3',4'-dimethyl ether///ZINC6018683///LMPK12112411///AK391306///HE005684///HE181209///2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxychromen-4-one///2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one///2-(3,4-Dimethoxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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Known commonly as tricin, it is a constituent of rice bran and has been found to potently inhibit colon cancer cell growth.","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3","HRGUSFBJBOKSML-UHFFFAOYSA-N",{"$nulls":3},"LMPK12110873","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12110873","CPD-12572",330.0739528,"Tricin","InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3","HRGUSFBJBOKSML-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3","HRGUSFBJBOKSML-UHFFFAOYSA-N",0,1,0,5281702,"http://pubchem.ncbi.nlm.nih.gov/compound/5281702","lipidmaps///wikidata///metacyc///chebi","Tricin///UNII-D51JZL38TQ///5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one///CHEBI:59979///Tricetin 3',5'-di-methyl ether///3',5'-DIMETHOXY-4',5,7-TRIHYDROXYFLAVONE///5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromen-4-one///5,7,4'-trihydroxy-3',5'-dimethoxyflavone///3',5'-O-dimethyltricetin///5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one///AC1NQYXG///D51JZL38TQ///SCHEMBL44475///CHEMBL454320///Tricetin 3',5'-dimethyl ether///CTK4J5298///HRGUSFBJBOKSML-UHFFFAOYSA-N///LE023///ZINC5998961///LMPK12110873///NSC294579///STK694538///ZINC05998961///AKOS005606119///MCULE-9557900866///NSC 294579///NSC-294579///AK307306///AN-45519///EN000606///HE005344///HE348003///ST4145989///ST24044113///W1630///C10193///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-",null,43993,"CHEBI:60016///CHEBI:59979","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59979","The conjugate base of 3',5'-di-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3.///The 3',5'-di-O-methyl ether of tricetin.  Known commonly as tricin, it is a constituent of rice bran and has been found to potently inhibit colon cancer cell growth.","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3","HRGUSFBJBOKSML-UHFFFAOYSA-N",{"$nulls":3},"LMPK12110873","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12110873","CPD-12572",330.0739528,"Tricin","InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3","HRGUSFBJBOKSML-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3","HRGUSFBJBOKSML-UHFFFAOYSA-N",0,1,0,5281702,"http://pubchem.ncbi.nlm.nih.gov/compound/5281702","lipidmaps///wikidata///metacyc///chebi","Tricin///UNII-D51JZL38TQ///5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one///CHEBI:59979///Tricetin 3',5'-di-methyl ether///3',5'-DIMETHOXY-4',5,7-TRIHYDROXYFLAVONE///5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromen-4-one///5,7,4'-trihydroxy-3',5'-dimethoxyflavone///3',5'-O-dimethyltricetin///5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one///AC1NQYXG///D51JZL38TQ///SCHEMBL44475///CHEMBL454320///Tricetin 3',5'-dimethyl ether///CTK4J5298///HRGUSFBJBOKSML-UHFFFAOYSA-N///LE023///ZINC5998961///LMPK12110873///NSC294579///STK694538///ZINC05998961///AKOS005606119///MCULE-9557900866///NSC 294579///NSC-294579///AK307306///AN-45519///EN000606///HE005344///HE348003///ST4145989///ST24044113///W1630///C10193///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-6-4-7-10(15(22)12(6)19)14(21)11-8(13(7)20)5-9(18)16(23-2)17(11)24-3/h4-5,18-19,22H,1-3H3","VRTPFKPLZCEFKF-UHFFFAOYSA-N",{"$nulls":6},330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-4-7-10(15(22)12(6)19)14(21)11-8(13(7)20)5-9(18)16(23-2)17(11)24-3/h4-5,18-19,22H,1-3H3","VRTPFKPLZCEFKF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-4-7-10(15(22)12(6)19)14(21)11-8(13(7)20)5-9(18)16(23-2)17(11)24-3/h4-5,18-19,22H,1-3H3","VRTPFKPLZCEFKF-UHFFFAOYSA-N",0,0,0,519642,"http://pubchem.ncbi.nlm.nih.gov/compound/519642","hmdb","2-Vinylthiophene///1918-82-7///2-ethenylthiophene///Thiophene, 2-ethenyl-///ORNUPNRNNSVZTC-UHFFFAOYSA-N///2-viniylthiophene///2-vinyl-thiophene///2-Vinylthiophene #///AC1LASRZ///ACMC-209evh///SCHEMBL36752///Jsp003944///SCHEMBL12304091///CTK0H3582///ANW-23547///ZINC32150628///AKOS005064376///AM84662///NE46214///AJ-84786///AK-76634///CJ-17885///HE027944///SC-22334///AB0052365///KB-125151///ST2404547///4CH-017757///Z5482///I14-35739///F1967-3023",null,176184,null,null,"No description","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-6-4-7-10(15(22)12(6)19)14(21)11-8(13(7)20)5-9(18)16(23-2)17(11)24-3/h4-5,18-19,22H,1-3H3","VRTPFKPLZCEFKF-UHFFFAOYSA-N",{"$nulls":6},330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-4-7-10(15(22)12(6)19)14(21)11-8(13(7)20)5-9(18)16(23-2)17(11)24-3/h4-5,18-19,22H,1-3H3","VRTPFKPLZCEFKF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-4-7-10(15(22)12(6)19)14(21)11-8(13(7)20)5-9(18)16(23-2)17(11)24-3/h4-5,18-19,22H,1-3H3","VRTPFKPLZCEFKF-UHFFFAOYSA-N",0,0,0,519642,"http://pubchem.ncbi.nlm.nih.gov/compound/519642","hmdb","2-Vinylthiophene///1918-82-7///2-ethenylthiophene///Thiophene, 2-ethenyl-///ORNUPNRNNSVZTC-UHFFFAOYSA-N///2-viniylthiophene///2-vinyl-thiophene///2-Vinylthiophene #///AC1LASRZ///ACMC-209evh///SCHEMBL36752///Jsp003944///SCHEMBL12304091///CTK0H3582///ANW-23547///ZINC32150628///AKOS005064376///AM84662///NE46214///AJ-84786///AK-76634///CJ-17885///HE027944///SC-22334///AB0052365///KB-125151///ST2404547///4CH-017757///Z5482///I14-35739///F1967-3023",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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Isolated from Cyperus teneriffae, it exhibits anti-inflammatory activity.","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3","BWORNNDZQGOKBY-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112652","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112652","CPD-14948",330.0739528,"Ombuin","InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3","BWORNNDZQGOKBY-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3","BWORNNDZQGOKBY-UHFFFAOYSA-N",0,1,0,5320287,"http://pubchem.ncbi.nlm.nih.gov/compound/5320287","lipidmaps///wikidata///metacyc///chebi","Ombuin///4',7-Dimethylquercetin///4',7-Dimethoxy-3,3',5-trihydroxyflavone///7,4'-Di-O-methylquercetin///OMBUINE///CHEMBL75589///CHEBI:67493///BRN 0338215///3,5,3'-Trihydroxy-7,4'-dimethoxyflavone///4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-///FLAVONE, 4',7-DIMETHOXY-3,3',5-TRIHYDROXY-///3,5-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-methoxy-chromen-4-one///AC1NSZAJ///7,4'-dimethylquercetin///4'',7-dimethylquercetin///Ambap529-40-8///kaempferol-7,4'-dimethylether///quercetin 7,4'-dimethyl ether///SCHEMBL1252211///Quercetin-7,4'-Dimethyl Ether///CTK8J0348///quercetin-7,4''-dimethyl ether///ZINC1645590///BDBM50240614///LMPK12112652///NSC675952///NSC-675952///CJ-26550///HE024994///HE348996///LS-68977///ST24041236///5-18-05-00498 (Beilstein Handbook Reference)///3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one///3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-chromen-4-one///3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one",null,12925,"CHEBI:67493","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67493","A dimethoxyflavone that is quercetin in which the hydroxy groups at positions 7 and 4 are replaced by methoxy groups. Isolated from Cyperus teneriffae, it exhibits anti-inflammatory activity.","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3","BWORNNDZQGOKBY-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112652","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112652","CPD-14948",330.0739528,"Ombuin","InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3","BWORNNDZQGOKBY-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3","BWORNNDZQGOKBY-UHFFFAOYSA-N",0,1,0,5320287,"http://pubchem.ncbi.nlm.nih.gov/compound/5320287","lipidmaps///wikidata///metacyc///chebi","Ombuin///4',7-Dimethylquercetin///4',7-Dimethoxy-3,3',5-trihydroxyflavone///7,4'-Di-O-methylquercetin///OMBUINE///CHEMBL75589///CHEBI:67493///BRN 0338215///3,5,3'-Trihydroxy-7,4'-dimethoxyflavone///4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-///FLAVONE, 4',7-DIMETHOXY-3,3',5-TRIHYDROXY-///3,5-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-methoxy-chromen-4-one///AC1NSZAJ///7,4'-dimethylquercetin///4'',7-dimethylquercetin///Ambap529-40-8///kaempferol-7,4'-dimethylether///quercetin 7,4'-dimethyl ether///SCHEMBL1252211///Quercetin-7,4'-Dimethyl Ether///CTK8J0348///quercetin-7,4''-dimethyl ether///ZINC1645590///BDBM50240614///LMPK12112652///NSC675952///NSC-675952///CJ-26550///HE024994///HE348996///LS-68977///ST24041236///5-18-05-00498 (Beilstein Handbook Reference)///3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one///3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-chromen-4-one///3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-7-10(19)6-12(21)13-14(22)17(23-2)16(24-15(7)13)8-3-4-9(18)11(20)5-8/h3-6,18-21H,1-2H3","SAQWNSJWKCJGKQ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112723","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112723","CPD-8132",330.0739528,"8-C-Methylquercetin 3-methyl ether","InChI=1S/C17H14O7/c1-7-10(19)6-12(21)13-14(22)17(23-2)16(24-15(7)13)8-3-4-9(18)11(20)5-8/h3-6,18-21H,1-2H3","SAQWNSJWKCJGKQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-7-10(19)6-12(21)13-14(22)17(23-2)16(24-15(7)13)8-3-4-9(18)11(20)5-8/h3-6,18-21H,1-2H3","SAQWNSJWKCJGKQ-UHFFFAOYSA-N",0,1,0,44259679,"http://pubchem.ncbi.nlm.nih.gov/compound/44259679","lipidmaps","8-C-Methylquercetin 3-methyl ether///LMPK12112723",null,111654,"CHEBI:48498","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48498","No description","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-7-10(19)6-12(21)13-14(22)17(23-2)16(24-15(7)13)8-3-4-9(18)11(20)5-8/h3-6,18-21H,1-2H3","SAQWNSJWKCJGKQ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112723","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112723","CPD-8132",330.0739528,"8-C-Methylquercetin 3-methyl ether","InChI=1S/C17H14O7/c1-7-10(19)6-12(21)13-14(22)17(23-2)16(24-15(7)13)8-3-4-9(18)11(20)5-8/h3-6,18-21H,1-2H3","SAQWNSJWKCJGKQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-7-10(19)6-12(21)13-14(22)17(23-2)16(24-15(7)13)8-3-4-9(18)11(20)5-8/h3-6,18-21H,1-2H3","SAQWNSJWKCJGKQ-UHFFFAOYSA-N",0,1,0,44259679,"http://pubchem.ncbi.nlm.nih.gov/compound/44259679","lipidmaps","8-C-Methylquercetin 3-methyl ether///LMPK12112723",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c18-8-4-12-15-9(6-14(21)23-12)16(22)17(24-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-20,22H,6H2/t9-,16+,17+/m0/s1","CWTCSQCPFXJPDL-SZQIBGDISA-N",{"$nulls":3},"LMPK12020079","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12020079",null,330.0739528,"Dryopterin","InChI=1S/C17H14O7/c18-8-4-12-15-9(6-14(21)23-12)16(22)17(24-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-20,22H,6H2","CWTCSQCPFXJPDL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c18-8-4-12-15-9(6-14(21)23-12)16(22)17(24-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-20,22H,6H2/t9-,16+,17+/m0/s1","CWTCSQCPFXJPDL-SZQIBGDISA-N",0,1,0,14889248,"http://pubchem.ncbi.nlm.nih.gov/compound/14889248","lipidmaps","Dryopterin///LMPK12020079",null,19132,null,null,"No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c18-8-4-12-15-9(6-14(21)23-12)16(22)17(24-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-20,22H,6H2/t9-,16+,17+/m0/s1","CWTCSQCPFXJPDL-SZQIBGDISA-N",{"$nulls":3},"LMPK12020079","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12020079",null,330.0739528,"Dryopterin","InChI=1S/C17H14O7/c18-8-4-12-15-9(6-14(21)23-12)16(22)17(24-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-20,22H,6H2","CWTCSQCPFXJPDL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c18-8-4-12-15-9(6-14(21)23-12)16(22)17(24-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-20,22H,6H2/t9-,16+,17+/m0/s1","CWTCSQCPFXJPDL-SZQIBGDISA-N",0,1,0,14889248,"http://pubchem.ncbi.nlm.nih.gov/compound/14889248","lipidmaps","Dryopterin///LMPK12020079",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLSIOUXODPWHFI-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000334645,"HLSIOUXODPWHFI-UHFFFAOYSA-N",42635,null,null,"No description","C17H14O7","HMDB30811","http://www.hmdb.ca/metabolites/HMDB30811",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3","HLSIOUXODPWHFI-UHFFFAOYSA-N",{"$nulls":3},"LMPK12113159","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113159",null,330.0739528,"prudomestin","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3","HLSIOUXODPWHFI-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3","HLSIOUXODPWHFI-UHFFFAOYSA-N",0,1,0,10404353,"http://pubchem.ncbi.nlm.nih.gov/compound/10404353","lipidmaps///hmdb","prudomestin///3,5,7-Trihydroxy-4',8-dimethoxyflavone///3443-28-5///CHEMBL478812///CTK8I3203///LMPK12113159///ZINC14779724///HE062476///HE193216///W1659",null,42635,null,null,"No description","C17H14O7","HMDB30811","http://www.hmdb.ca/metabolites/HMDB30811",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3","HLSIOUXODPWHFI-UHFFFAOYSA-N",{"$nulls":3},"LMPK12113159","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113159",null,330.0739528,"prudomestin","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3","HLSIOUXODPWHFI-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3","HLSIOUXODPWHFI-UHFFFAOYSA-N",0,1,0,10404353,"http://pubchem.ncbi.nlm.nih.gov/compound/10404353","lipidmaps///hmdb","prudomestin///3,5,7-Trihydroxy-4',8-dimethoxyflavone///3443-28-5///CHEMBL478812///CTK8I3203///LMPK12113159///ZINC14779724///HE062476///HE193216///W1659",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XTQFIPOLABHASM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000397571,"XTQFIPOLABHASM-UHFFFAOYSA-N",143826,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-13-5-9(11(19)6-14(13)23-2)10-7-24-15-4-8(18)3-12(20)16(15)17(10)21/h3-7,18-20H,1-2H3","XTQFIPOLABHASM-UHFFFAOYSA-N",{"$nulls":3},"LMPK12050334","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050334","CPD-10434",330.0739528,"2'-Hydroxy-5'-methoxybiochanin A","InChI=1S/C17H14O7/c1-22-13-5-9(11(19)6-14(13)23-2)10-7-24-15-4-8(18)3-12(20)16(15)17(10)21/h3-7,18-20H,1-2H3","XTQFIPOLABHASM-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-5-9(11(19)6-14(13)23-2)10-7-24-15-4-8(18)3-12(20)16(15)17(10)21/h3-7,18-20H,1-2H3","XTQFIPOLABHASM-UHFFFAOYSA-N",0,1,0,5492434,"http://pubchem.ncbi.nlm.nih.gov/compound/5492434","lipidmaps","2'-Hydroxy-5'-methoxybiochanin A///5,7,2'-Trihydroxy-4',5'-dimethoxyisoflavone///2'-Hmba///AC1NUT5T///LMPK12050334///HE205113///5,7-dihydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one///3-(2-Hydroxy-4,5-dimethoxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one///122127-74-6",null,143826,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-13-5-9(11(19)6-14(13)23-2)10-7-24-15-4-8(18)3-12(20)16(15)17(10)21/h3-7,18-20H,1-2H3","XTQFIPOLABHASM-UHFFFAOYSA-N",{"$nulls":3},"LMPK12050334","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050334","CPD-10434",330.0739528,"2'-Hydroxy-5'-methoxybiochanin A","InChI=1S/C17H14O7/c1-22-13-5-9(11(19)6-14(13)23-2)10-7-24-15-4-8(18)3-12(20)16(15)17(10)21/h3-7,18-20H,1-2H3","XTQFIPOLABHASM-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-5-9(11(19)6-14(13)23-2)10-7-24-15-4-8(18)3-12(20)16(15)17(10)21/h3-7,18-20H,1-2H3","XTQFIPOLABHASM-UHFFFAOYSA-N",0,1,0,5492434,"http://pubchem.ncbi.nlm.nih.gov/compound/5492434","lipidmaps","2'-Hydroxy-5'-methoxybiochanin A///5,7,2'-Trihydroxy-4',5'-dimethoxyisoflavone///2'-Hmba///AC1NUT5T///LMPK12050334///HE205113///5,7-dihydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one///3-(2-Hydroxy-4,5-dimethoxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one///122127-74-6",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6-4-8(18)11-12(13(6)19)16(22)10-7(14(11)20)5-9(23-2)15(21)17(10)24-3/h4-5,18-19,21H,1-3H3","BHXGNEJDWATDFR-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105",null,null,"CPD-9615",330.0739528,"robustaquinone A","InChI=1S/C17H14O7/c1-6-4-8(18)11-12(13(6)19)16(22)10-7(14(11)20)5-9(23-2)15(21)17(10)24-3/h4-5,18-19,21H,1-3H3","BHXGNEJDWATDFR-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-4-8(18)11-12(13(6)19)16(22)10-7(14(11)20)5-9(23-2)15(21)17(10)24-3/h4-5,18-19,21H,1-3H3","BHXGNEJDWATDFR-UHFFFAOYSA-N",0,1,0,25200505,"http://pubchem.ncbi.nlm.nih.gov/compound/25200505","metacyc","robustaquinone A",null,9131,"CHEBI:18080///CHEBI:58372","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18080///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58372","A monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6-4-8(18)11-12(13(6)19)16(22)10-7(14(11)20)5-9(23-2)15(21)17(10)24-3/h4-5,18-19,21H,1-3H3","BHXGNEJDWATDFR-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105",null,null,"CPD-9615",330.0739528,"robustaquinone A","InChI=1S/C17H14O7/c1-6-4-8(18)11-12(13(6)19)16(22)10-7(14(11)20)5-9(23-2)15(21)17(10)24-3/h4-5,18-19,21H,1-3H3","BHXGNEJDWATDFR-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-4-8(18)11-12(13(6)19)16(22)10-7(14(11)20)5-9(23-2)15(21)17(10)24-3/h4-5,18-19,21H,1-3H3","BHXGNEJDWATDFR-UHFFFAOYSA-N",0,1,0,25200505,"http://pubchem.ncbi.nlm.nih.gov/compound/25200505","metacyc","robustaquinone A",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-17(23-2)15(21)12-11(24-16)7-10(18)13(19)14(12)20/h3-7,18-20H,1-2H3","JQRLBMPXYSUXBB-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105","LMPK12112879","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112879","CPD-741",330.0739528,"6-Hydroxykaempferol 3,4'-dimethyl ether","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-17(23-2)15(21)12-11(24-16)7-10(18)13(19)14(12)20/h3-7,18-20H,1-2H3","JQRLBMPXYSUXBB-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-17(23-2)15(21)12-11(24-16)7-10(18)13(19)14(12)20/h3-7,18-20H,1-2H3","JQRLBMPXYSUXBB-UHFFFAOYSA-N",0,1,0,6481478,"http://pubchem.ncbi.nlm.nih.gov/compound/6481478","lipidmaps","6-Hydroxykaempferol 3,4'-dimethyl ether///5,6,7-Trihydroxy-3,4'-dimethoxyflavone///5,6,7-trihydroxy-3-methoxy-2-(4-methoxyphenyl)chromen-4-one///AC1O5BJJ///SCHEMBL6563621///CTK7A3404///ZINC4716507///LMPK12112879///3,4'-Dimethoxy-5,6,7-trihydroxyflavone///5,6,7-Trihydroxy-3-methoxy-2-(4-methoxy-phenyl)-///4H-1-benzopyran-4-one, 5,6,7-trihydroxy-3-methoxy-2-(4-methoxyphenyl)-///5,6,7-TRIHYDROXY-3-METHOXY-2-(4-METHOXY-PHENYL)-CHROMEN-4-ONE",null,56867,"CHEBI:18080///CHEBI:58372","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18080///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58372","A monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-17(23-2)15(21)12-11(24-16)7-10(18)13(19)14(12)20/h3-7,18-20H,1-2H3","JQRLBMPXYSUXBB-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105","LMPK12112879","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112879","CPD-741",330.0739528,"6-Hydroxykaempferol 3,4'-dimethyl ether","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-17(23-2)15(21)12-11(24-16)7-10(18)13(19)14(12)20/h3-7,18-20H,1-2H3","JQRLBMPXYSUXBB-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-17(23-2)15(21)12-11(24-16)7-10(18)13(19)14(12)20/h3-7,18-20H,1-2H3","JQRLBMPXYSUXBB-UHFFFAOYSA-N",0,1,0,6481478,"http://pubchem.ncbi.nlm.nih.gov/compound/6481478","lipidmaps","6-Hydroxykaempferol 3,4'-dimethyl ether///5,6,7-Trihydroxy-3,4'-dimethoxyflavone///5,6,7-trihydroxy-3-methoxy-2-(4-methoxyphenyl)chromen-4-one///AC1O5BJJ///SCHEMBL6563621///CTK7A3404///ZINC4716507///LMPK12112879///3,4'-Dimethoxy-5,6,7-trihydroxyflavone///5,6,7-Trihydroxy-3-methoxy-2-(4-methoxy-phenyl)-///4H-1-benzopyran-4-one, 5,6,7-trihydroxy-3-methoxy-2-(4-methoxyphenyl)-///5,6,7-TRIHYDROXY-3-METHOXY-2-(4-METHOXY-PHENYL)-CHROMEN-4-ONE",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061237335205078, 2904.509765625), (66.14459228515625, 2800.801025390625), (67.054916381835938, 3681.272705078125), (70.872489929199219, 3221.425537109375), (77.340629577636719, 3704.404052734375), (91.054695129394531, 3809.1123046875), (95.049713134765625, 19942.8203125), (98.976043701171875, 4272.74169921875), (107.0498046875, 5454.7236328125), (120.04463195800781, 3336.01611328125), (121.02909088134766, 3661.580810546875), (125.92824554443359, 3815.80419921875), (130.06494140625, 5930.31298828125), (136.040283203125, 4710.82421875), (137.02369689941406, 6451.8037109375), (137.05900573730469, 3271.13134765625), (138.03138732910156, 7265.2509765625), (144.08103942871094, 6362.73779296875), (145.90570068359375, 3351.39013671875), (147.04443359375, 4219.23388671875), (150.05528259277344, 31890.880859375), (151.03915405273438, 18608.30078125), (154.06336975097656, 3091.904052734375), (156.71315002441406, 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(287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QTUNBLFELCXAOU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000281881,"QTUNBLFELCXAOU-UHFFFAOYSA-N",103091,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-11-4-3-8(5-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","QTUNBLFELCXAOU-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181","LMPK12112548","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112548","CPD-7038",330.0739528,"Quercetin 5,4'-dimethyl ether","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","QTUNBLFELCXAOU-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","QTUNBLFELCXAOU-UHFFFAOYSA-N",0,1,0,15227607,"http://pubchem.ncbi.nlm.nih.gov/compound/15227607","lipidmaps","Quercetin 5,4'-dimethyl ether///LMPK12112548",null,103091,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-11-4-3-8(5-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","QTUNBLFELCXAOU-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181","LMPK12112548","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112548","CPD-7038",330.0739528,"Quercetin 5,4'-dimethyl ether","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","QTUNBLFELCXAOU-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","QTUNBLFELCXAOU-UHFFFAOYSA-N",0,1,0,15227607,"http://pubchem.ncbi.nlm.nih.gov/compound/15227607","lipidmaps","Quercetin 5,4'-dimethyl ether///LMPK12112548",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7","HMDB34009","http://www.hmdb.ca/metabolites/HMDB34009",null,"InChI=1S/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3","PCVFSIAOIHIYNK-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12070106","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12070106",null,330.0739528,"Trifolian","InChI=1S/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3","PCVFSIAOIHIYNK-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3","PCVFSIAOIHIYNK-UHFFFAOYSA-N",0,1,0,44257476,"http://pubchem.ncbi.nlm.nih.gov/compound/44257476","lipidmaps///hmdb","Trifolian///1,3-Dihydroxy-2-methoxy-8,9-methylenedioxypterocarpan///LMPK12070106///PL068427///15-METHOXY-5,7,11,19-TETRAOXAPENTACYCLO[10.8.0.0(2),(1)?.0?,?.0(1)(3),(1)?]ICOSA-2,4(8),9,13,15,17-HEXAENE-14,16-DIOL",null,92366,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","No description","C17H14O7","HMDB34009","http://www.hmdb.ca/metabolites/HMDB34009",null,"InChI=1S/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3","PCVFSIAOIHIYNK-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12070106","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12070106",null,330.0739528,"Trifolian","InChI=1S/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3","PCVFSIAOIHIYNK-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3","PCVFSIAOIHIYNK-UHFFFAOYSA-N",0,1,0,44257476,"http://pubchem.ncbi.nlm.nih.gov/compound/44257476","lipidmaps///hmdb","Trifolian///1,3-Dihydroxy-2-methoxy-8,9-methylenedioxypterocarpan///LMPK12070106///PL068427///15-METHOXY-5,7,11,19-TETRAOXAPENTACYCLO[10.8.0.0(2),(1)?.0?,?.0(1)(3),(1)?]ICOSA-2,4(8),9,13,15,17-HEXAENE-14,16-DIOL",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","VCWFILUULGOFCD-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12111236","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111236",null,330.0739528,"Desmethoxycentaureidin","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","VCWFILUULGOFCD-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","VCWFILUULGOFCD-UHFFFAOYSA-N",0,1,0,5469524,"http://pubchem.ncbi.nlm.nih.gov/compound/5469524","lipidmaps","Desmethoxycentaureidin///Demethoxycentaureidin///5,7,3'-Trihydroxy-6,4'-dimethoxyflavone///22934-99-2///Desmethoxycentauridin///NSC689466///CHEMBL74838///AC1NV680///SCHEMBL8069022///ZINC6484605///LMPK12111236///NSC-689466///HE326936///NCI60_032209///W1624///5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-///4H-1-Benzopyran-4-one,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-",null,126419,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","VCWFILUULGOFCD-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12111236","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111236",null,330.0739528,"Desmethoxycentaureidin","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","VCWFILUULGOFCD-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","VCWFILUULGOFCD-UHFFFAOYSA-N",0,1,0,5469524,"http://pubchem.ncbi.nlm.nih.gov/compound/5469524","lipidmaps","Desmethoxycentaureidin///Demethoxycentaureidin///5,7,3'-Trihydroxy-6,4'-dimethoxyflavone///22934-99-2///Desmethoxycentauridin///NSC689466///CHEMBL74838///AC1NV680///SCHEMBL8069022///ZINC6484605///LMPK12111236///NSC-689466///HE326936///NCI60_032209///W1624///5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-///4H-1-Benzopyran-4-one,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3","MSLBFGWANLXSOK-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112871","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112871","CPD0-1075",330.0739528,"Betuletol","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3","MSLBFGWANLXSOK-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3","MSLBFGWANLXSOK-UHFFFAOYSA-N",0,1,0,5459196,"http://pubchem.ncbi.nlm.nih.gov/compound/5459196","lipidmaps","Betuletol///NSC641548///6,4'-Dimethoxy-3,5,7-trihydroxyflavone///Beturetol///AC1NUR9C///Oprea1_748279///CHEMBL311155///LMPK12112871///NSC-641548///HE337535///NCI60_014067///3,5,7-trihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one///35214-88-1",null,76889,null,null,"No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3","MSLBFGWANLXSOK-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112871","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112871","CPD0-1075",330.0739528,"Betuletol","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3","MSLBFGWANLXSOK-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3","MSLBFGWANLXSOK-UHFFFAOYSA-N",0,1,0,5459196,"http://pubchem.ncbi.nlm.nih.gov/compound/5459196","lipidmaps","Betuletol///NSC641548///6,4'-Dimethoxy-3,5,7-trihydroxyflavone///Beturetol///AC1NUR9C///Oprea1_748279///CHEMBL311155///LMPK12112871///NSC-641548///HE337535///NCI60_014067///3,5,7-trihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one///35214-88-1",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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It has been isolated from the fungus Aspergillus oryzae.","C17H14O7","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)13(11)19)15(21)17(23-2)16(24-10)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QXSBUADZOSXXPZ-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516","LMPK12112868","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112868","KOJIC-ACID",330.0739528,"6-Hydroxykaempferol 3,7-dimethyl ether","InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)13(11)19)15(21)17(23-2)16(24-10)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QXSBUADZOSXXPZ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)13(11)19)15(21)17(23-2)16(24-10)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QXSBUADZOSXXPZ-UHFFFAOYSA-N",0,1,0,13983730,"http://pubchem.ncbi.nlm.nih.gov/compound/13983730","lipidmaps","6-Hydroxykaempferol 3,7-dimethyl ether///5,6,4'-Trihydroxy-3,7-dimethoxyflavone///SCHEMBL1683376///LMPK12112868///4',5,6-Trihydroxy-3,7-dimethoxyflavone",null,104152,"CHEBI:43572","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43572","A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C17H14O7","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)13(11)19)15(21)17(23-2)16(24-10)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QXSBUADZOSXXPZ-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516","LMPK12112868","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112868","KOJIC-ACID",330.0739528,"6-Hydroxykaempferol 3,7-dimethyl ether","InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)13(11)19)15(21)17(23-2)16(24-10)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QXSBUADZOSXXPZ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)13(11)19)15(21)17(23-2)16(24-10)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QXSBUADZOSXXPZ-UHFFFAOYSA-N",0,1,0,13983730,"http://pubchem.ncbi.nlm.nih.gov/compound/13983730","lipidmaps","6-Hydroxykaempferol 3,7-dimethyl ether///5,6,4'-Trihydroxy-3,7-dimethoxyflavone///SCHEMBL1683376///LMPK12112868///4',5,6-Trihydroxy-3,7-dimethoxyflavone",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4986677,4091343.5,43.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061237335205078, 2904.509765625), (66.14459228515625, 2800.801025390625), (67.054916381835938, 3681.272705078125), (70.872489929199219, 3221.425537109375), (77.340629577636719, 3704.404052734375), (91.054695129394531, 3809.1123046875), (95.049713134765625, 19942.8203125), (98.976043701171875, 4272.74169921875), (107.0498046875, 5454.7236328125), (120.04463195800781, 3336.01611328125), (121.02909088134766, 3661.580810546875), (125.92824554443359, 3815.80419921875), (130.06494140625, 5930.31298828125), (136.040283203125, 4710.82421875), (137.02369689941406, 6451.8037109375), (137.05900573730469, 3271.13134765625), (138.03138732910156, 7265.2509765625), (144.08103942871094, 6362.73779296875), (145.90570068359375, 3351.39013671875), (147.04443359375, 4219.23388671875), (150.05528259277344, 31890.880859375), (151.03915405273438, 18608.30078125), (154.06336975097656, 3091.904052734375), (156.71315002441406, 4149.84228515625), (160.03933715820312, 4662.79296875), (160.07566833496094, 5956.1533203125), (162.15562438964844, 3296.07421875), (170.02056884765625, 6349.58740234375), (170.06025695800781, 5950.76416015625), (171.06700134277344, 6377.296875), (181.05125427246094, 5448.1787109375), (182.06109619140625, 3574.5947265625), (184.07534790039062, 5629.787109375), (188.07156372070312, 4099.46044921875), (197.04803466796875, 3379.390869140625), (197.08367919921875, 5481.048828125), (198.05549621582031, 17628.89453125), (199.06294250488281, 43587.08203125), (200.06983947753906, 12138.4736328125), (204.06484985351562, 4275.96142578125), (212.07093811035156, 21492.412109375), (213.07838439941406, 32379.662109375), (214.04899597167969, 5635.19921875), (214.08624267578125, 14629.5244140625), (216.06533813476562, 22530.630859375), (217.03717041015625, 13265.482421875), (226.05012512207031, 23438.71484375), (227.02171325683594, 5295.13134765625), (227.05783081054688, 58960.8671875), (228.06533813476562, 27740.494140625), (229.03779602050781, 4248.41357421875), (230.08079528808594, 5618.2451171875), (232.06045532226562, 18420.544921875), (240.06552124023438, 20690.9375), (241.07333374023438, 79170.0546875), (242.04521179199219, 6313.08251953125), (242.08125305175781, 65545.59375), (243.05307006835938, 5853.3232421875), (243.08467102050781, 5660.39306640625), (244.06098937988281, 78948.359375), (245.0657958984375, 4205.2412109375), (255.05215454101562, 6437.38037109375), (256.06057739257812, 26288.017578125), (257.06842041015625, 14124.0712890625), (258.07681274414062, 66972.890625), (259.08352661132812, 39697.984375), (260.05648803710938, 13059.927734375), (269.06866455078125, 32617.373046875), (270.07568359375, 39178.51171875), (271.08404541015625, 7827.755859375), (272.05548095703125, 137638.578125), (273.06192016601562, 34261.22265625), (278.00567626953125, 4467.10693359375), (283.9844970703125, 17164.150390625), (286.07131958007812, 356137.59375), (287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NMTDSSMVJNLVNU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00015666,"NMTDSSMVJNLVNU-UHFFFAOYSA-N",82137,"CHEBI:43572","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43572","A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C17H14O7","HMDB41690","http://www.hmdb.ca/metabolites/HMDB41690",null,"InChI=1S/C17H14O7/c1-22-8-3-4-9(11(18)5-8)10-7-24-17-14(15(10)21)12(19)6-13(20)16(17)23-2/h3-7,18-20H,1-2H3","NMTDSSMVJNLVNU-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",330.0739528,"5,7-Dihydroxy-8,4'-dimethoxyisoflavone","InChI=1S/C17H14O7/c1-22-8-3-4-9(11(18)5-8)10-7-24-17-14(15(10)21)12(19)6-13(20)16(17)23-2/h3-7,18-20H,1-2H3","NMTDSSMVJNLVNU-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-3-4-9(11(18)5-8)10-7-24-17-14(15(10)21)12(19)6-13(20)16(17)23-2/h3-7,18-20H,1-2H3","NMTDSSMVJNLVNU-UHFFFAOYSA-N",0,1,0,3840,"http://pubchem.ncbi.nlm.nih.gov/compound/3840","hmdb","kojic acid///501-30-4///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one///5-Hydroxy-2-(hydroxymethyl)-4-pyrone///5-Hydroxy-2-hydroxymethyl-4-pyrone///2-Hydroxymethyl-5-hydroxy-gamma-pyrone///5-hydroxy-2-(hydroxymethyl)pyran-4-one///4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-///5-Hydroxy-2-hydroxymethyl-4H-4-pyranone///UNII-6K23F1TT52///CCRIS 4131///CHEMBL287556///2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one///CHEBI:43572///NSC1942///BEJNERDRQOWKJM-UHFFFAOYSA-N///NSC 1942///EINECS 207-922-4///MFCD00006580///5-Hydroxy-2-hydroxymethyl-pyran-4-one///BRN 0120895///NCGC00017325-03///NCGC00017325-06///5-Hydroxy-2-hydroxymethyl-4H-pyran-4-one///AI3-02549///Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)///DSSTox_CID_20236///DSSTox_RID_79455///DSSTox_GSID_40236///CAS-501-30-4///Kojisaeure///Kojicacid///acido kojico///Kojic Acid Solution///Spectrum_000191///AC1Q7BYS///AC1Q7BYT///Spectrum2_001828///Spectrum3_001704///Spectrum4_000571///Spectrum5_001085///AC1L1GU2///Oprea1_038773///SCHEMBL36895///BSPBio_003288///KBioGR_001002///KBioSS_000671///BIDD:ER0501///DivK1c_000923///K3125_SIGMA///SPBio_001875///MEGxm0_000388///WLN: T6O DVJ B1Q EQ///60890_FLUKA///ACon1_000622///BEJNERDRQOWKJM-UHFFFAOYSA-///HMS502O05///HSDB 7664///KBio1_000923///KBio2_000671///KBio2_003239///KBio2_005807///KBio3_002508///NINDS_000923///6K23F1TT52///BB_NC-0714///HMS3604L04///KUC106760N///EBD70941///NSC-1942///TNP00261///Tox21_110814///Tox21_113449///ANW-46611///BBL010645///BDBM50031467///CCG-38458///DNC006043///SBB005397///STK801688///ZINC13831818///2-Hydroxymethyl-5-hydroxy-|A-pyrone///5-hydroxy-2-hydroxymethylpyran-4-one///2-Hydroxymethyl-5-Hydroxy-??-Pyrone///2-Hydroxymethyl-5-hydroxy-beta-pyrone///AKOS000120649///Tox21_110814_1///5-Hydroxy-2-(hydroxymethyl)-4-pyrond///CS11536///DB01759///MCULE-1079267668///IDI1_000923///SMP1_000171///NCGC00017325-01///NCGC00017325-02///NCGC00017325-04///NCGC00017325-05///NCGC00142361-01///NCGC00168903-01///NCGC00168903-02///NCGC00181145-01///AC-11658///AJ-64461///AK-84878///AN-45363///CJ-14474///H802///HE009515///HE302958///KB-53041///KSC-11-228-2///SC-81009///ST019399///2-HYDROXYMETHYL-5-HYDROXY-4-PYRONE///2-Hydroxymethyl-5-hydroxy-4H-pyran-4-one///AB0010492///KB-197735///LS-127450///ST2412032///FT-0081379///FT-0627581///K0010///K0012///C14516///M-6079///5-18-02-00516 (Beilstein Handbook Reference)///T5832731///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one Solution///C65A72E0-0E46-4AF4-AA68-178ECA2E5FCC///I14-19021///F0001-1307///Kojic acid pound>>5-hydroxy-2-(hydroxymethyl)-4h-pyran-4-on///InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2///123712-78-7",null,82137,"CHEBI:43572","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43572","A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C17H14O7","HMDB41690","http://www.hmdb.ca/metabolites/HMDB41690",null,"InChI=1S/C17H14O7/c1-22-8-3-4-9(11(18)5-8)10-7-24-17-14(15(10)21)12(19)6-13(20)16(17)23-2/h3-7,18-20H,1-2H3","NMTDSSMVJNLVNU-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",330.0739528,"5,7-Dihydroxy-8,4'-dimethoxyisoflavone","InChI=1S/C17H14O7/c1-22-8-3-4-9(11(18)5-8)10-7-24-17-14(15(10)21)12(19)6-13(20)16(17)23-2/h3-7,18-20H,1-2H3","NMTDSSMVJNLVNU-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-3-4-9(11(18)5-8)10-7-24-17-14(15(10)21)12(19)6-13(20)16(17)23-2/h3-7,18-20H,1-2H3","NMTDSSMVJNLVNU-UHFFFAOYSA-N",0,1,0,3840,"http://pubchem.ncbi.nlm.nih.gov/compound/3840","hmdb","kojic acid///501-30-4///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one///5-Hydroxy-2-(hydroxymethyl)-4-pyrone///5-Hydroxy-2-hydroxymethyl-4-pyrone///2-Hydroxymethyl-5-hydroxy-gamma-pyrone///5-hydroxy-2-(hydroxymethyl)pyran-4-one///4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-///5-Hydroxy-2-hydroxymethyl-4H-4-pyranone///UNII-6K23F1TT52///CCRIS 4131///CHEMBL287556///2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one///CHEBI:43572///NSC1942///BEJNERDRQOWKJM-UHFFFAOYSA-N///NSC 1942///EINECS 207-922-4///MFCD00006580///5-Hydroxy-2-hydroxymethyl-pyran-4-one///BRN 0120895///NCGC00017325-03///NCGC00017325-06///5-Hydroxy-2-hydroxymethyl-4H-pyran-4-one///AI3-02549///Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)///DSSTox_CID_20236///DSSTox_RID_79455///DSSTox_GSID_40236///CAS-501-30-4///Kojisaeure///Kojicacid///acido kojico///Kojic Acid Solution///Spectrum_000191///AC1Q7BYS///AC1Q7BYT///Spectrum2_001828///Spectrum3_001704///Spectrum4_000571///Spectrum5_001085///AC1L1GU2///Oprea1_038773///SCHEMBL36895///BSPBio_003288///KBioGR_001002///KBioSS_000671///BIDD:ER0501///DivK1c_000923///K3125_SIGMA///SPBio_001875///MEGxm0_000388///WLN: T6O DVJ B1Q EQ///60890_FLUKA///ACon1_000622///BEJNERDRQOWKJM-UHFFFAOYSA-///HMS502O05///HSDB 7664///KBio1_000923///KBio2_000671///KBio2_003239///KBio2_005807///KBio3_002508///NINDS_000923///6K23F1TT52///BB_NC-0714///HMS3604L04///KUC106760N///EBD70941///NSC-1942///TNP00261///Tox21_110814///Tox21_113449///ANW-46611///BBL010645///BDBM50031467///CCG-38458///DNC006043///SBB005397///STK801688///ZINC13831818///2-Hydroxymethyl-5-hydroxy-|A-pyrone///5-hydroxy-2-hydroxymethylpyran-4-one///2-Hydroxymethyl-5-Hydroxy-??-Pyrone///2-Hydroxymethyl-5-hydroxy-beta-pyrone///AKOS000120649///Tox21_110814_1///5-Hydroxy-2-(hydroxymethyl)-4-pyrond///CS11536///DB01759///MCULE-1079267668///IDI1_000923///SMP1_000171///NCGC00017325-01///NCGC00017325-02///NCGC00017325-04///NCGC00017325-05///NCGC00142361-01///NCGC00168903-01///NCGC00168903-02///NCGC00181145-01///AC-11658///AJ-64461///AK-84878///AN-45363///CJ-14474///H802///HE009515///HE302958///KB-53041///KSC-11-228-2///SC-81009///ST019399///2-HYDROXYMETHYL-5-HYDROXY-4-PYRONE///2-Hydroxymethyl-5-hydroxy-4H-pyran-4-one///AB0010492///KB-197735///LS-127450///ST2412032///FT-0081379///FT-0627581///K0010///K0012///C14516///M-6079///5-18-02-00516 (Beilstein Handbook Reference)///T5832731///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one Solution///C65A72E0-0E46-4AF4-AA68-178ECA2E5FCC///I14-19021///F0001-1307///Kojic acid pound>>5-hydroxy-2-(hydroxymethyl)-4h-pyran-4-on///InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2///123712-78-7",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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acid///5-hydroxymethylfuran-2-carboxylic acid///5-hydroxymethylfuroic acid///5-Hydroxymethyl-2-furoate///5-hydroxymethylfuranoic acid///CHEBI:89118///2-Furoic acid, 5-(hydroxymethyl)-///BAS 00404252///2-Furancarboxylic acid, 5-(hydroxymethyl)-///5-hydroxymethylfuroate///5-hydroxymethylfuranoate///AC1L2ZTX///AC1Q5UHN///ACMC-1B8DO///5-HMFA///DSSTox_CID_13098///DSSTox_RID_79050///DSSTox_GSID_33098///Oprea1_060549///Oprea1_518608///SCHEMBL50822///5-(Hydroxymethyl)furoic acid///5-(hydroxymethyl)-2-Furoate///CHEMBL468037///CTK5B8927///HMDB02432///5-Hydroxymethyl-2-furancarboxylate///5-hydroxymethylfurancarboxylic acid///HMS1681G08///ZINC327584///ALBB-004523///NSC40739///5-Hydroxymethyl-furan-2-carboxylate///Tox21_201082///ANW-49683///AR-1G8542///BBL015780///CH-796///GEO-03105///MFCD03274472///NSC 40739///NSC-40739///SBB047405///STK256640",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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5-position.","C17H14O7","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C17H14O7/c1-22-11-5-8(3-4-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","NKJWZTPASPJYBA-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088","LMPK12112547","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112547","CPD-254",330.0739528,"Quercetin 5,3'-dimethyl ether","InChI=1S/C17H14O7/c1-22-11-5-8(3-4-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","NKJWZTPASPJYBA-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-5-8(3-4-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","NKJWZTPASPJYBA-UHFFFAOYSA-N",0,1,0,14162696,"http://pubchem.ncbi.nlm.nih.gov/compound/14162696","lipidmaps","Quercetin 5,3'-dimethyl ether///3',5-O-dimethylquercetin///3',5-Di-O-methylquercetin///CHEMBL2043329///LMPK12112547",null,81451,"CHEBI:16964","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16964","A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position.","C17H14O7","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C17H14O7/c1-22-11-5-8(3-4-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","NKJWZTPASPJYBA-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088","LMPK12112547","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112547","CPD-254",330.0739528,"Quercetin 5,3'-dimethyl ether","InChI=1S/C17H14O7/c1-22-11-5-8(3-4-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","NKJWZTPASPJYBA-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-5-8(3-4-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","NKJWZTPASPJYBA-UHFFFAOYSA-N",0,1,0,14162696,"http://pubchem.ncbi.nlm.nih.gov/compound/14162696","lipidmaps","Quercetin 5,3'-dimethyl 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5-position.","C15H14N4O3S","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C15H14N4O3S/c20-15(18-17-9-13-2-1-7-16-8-13)11-23-10-12-3-5-14(6-4-12)19(21)22/h1-9H,10-11H2,(H,18,20)","ZDVHIAYYBDHHHZ-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088",null,null,"CPD-254",330.0786613,"2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide","InChI=1S/C15H14N4O3S/c20-15(18-17-9-13-2-1-7-16-8-13)11-23-10-12-3-5-14(6-4-12)19(21)22/h1-9H,10-11H2,(H,18,20)","ZDVHIAYYBDHHHZ-UHFFFAOYSA-N","InChI=1S/C15H14N4O3S/c20-15(18-17-9-13-2-1-7-16-8-13)11-23-10-12-3-5-14(6-4-12)19(21)22/h1-9H,10-11H2,(H,18,20)","ZDVHIAYYBDHHHZ-UHFFFAOYSA-N",0,1,0,804792,"http://pubchem.ncbi.nlm.nih.gov/compound/804792","chebi","2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide///MLS000711203///SMR000280970///AC1LFL9G///cid_804792///BDBM70906///MCULE-7855115331///2-[(4-nitrobenzyl)thio]-N-(3-pyridylmethyleneamino)acetamide///2-[(4-nitrophenyl)methylthio]-N-(3-pyridinylmethylideneamino)acetamide///2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-3-ylmethylideneamino)ethanamide",null,152992,"CHEBI:120748","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:120748","A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position.","C15H14N4O3S","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C15H14N4O3S/c20-15(18-17-9-13-2-1-7-16-8-13)11-23-10-12-3-5-14(6-4-12)19(21)22/h1-9H,10-11H2,(H,18,20)","ZDVHIAYYBDHHHZ-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088",null,null,"CPD-254",330.0786613,"2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide","InChI=1S/C15H14N4O3S/c20-15(18-17-9-13-2-1-7-16-8-13)11-23-10-12-3-5-14(6-4-12)19(21)22/h1-9H,10-11H2,(H,18,20)","ZDVHIAYYBDHHHZ-UHFFFAOYSA-N","InChI=1S/C15H14N4O3S/c20-15(18-17-9-13-2-1-7-16-8-13)11-23-10-12-3-5-14(6-4-12)19(21)22/h1-9H,10-11H2,(H,18,20)","ZDVHIAYYBDHHHZ-UHFFFAOYSA-N",0,1,0,804792,"http://pubchem.ncbi.nlm.nih.gov/compound/804792","chebi","2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide///MLS000711203///SMR000280970///AC1LFL9G///cid_804792///BDBM70906///MCULE-7855115331///2-[(4-nitrobenzyl)thio]-N-(3-pyridylmethyleneamino)acetamide///2-[(4-nitrophenyl)methylthio]-N-(3-pyridinylmethylideneamino)acetamide///2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-3-ylmethylideneamino)ethanamide",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(228.06533813476562, 27740.494140625), (229.03779602050781, 4248.41357421875), (230.08079528808594, 5618.2451171875), (232.06045532226562, 18420.544921875), (240.06552124023438, 20690.9375), (241.07333374023438, 79170.0546875), (242.04521179199219, 6313.08251953125), (242.08125305175781, 65545.59375), (243.05307006835938, 5853.3232421875), (243.08467102050781, 5660.39306640625), (244.06098937988281, 78948.359375), (245.0657958984375, 4205.2412109375), (255.05215454101562, 6437.38037109375), (256.06057739257812, 26288.017578125), (257.06842041015625, 14124.0712890625), (258.07681274414062, 66972.890625), (259.08352661132812, 39697.984375), (260.05648803710938, 13059.927734375), (269.06866455078125, 32617.373046875), (270.07568359375, 39178.51171875), (271.08404541015625, 7827.755859375), (272.05548095703125, 137638.578125), (273.06192016601562, 34261.22265625), (278.00567626953125, 4467.10693359375), (283.9844970703125, 17164.150390625), (286.07131958007812, 356137.59375), (287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SIMJYJFBVOCOOU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.002961669,"SIMJYJFBVOCOOU-UHFFFAOYSA-N",113564,"CHEBI:121536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:121536","The (R)-stereoisomer of 3-chloro-1,2-propanediol.","C12H12F6N2O2",{"$nulls":3},"InChI=1S/C12H12F6N2O2/c1-2-10(11(13,14)15,12(16,17)18)20-9(22)19-7-3-5-8(21)6-4-7/h3-6,21H,2H2,1H3,(H2,19,20,22)","SIMJYJFBVOCOOU-UHFFFAOYSA-N",{"$nulls":6},330.0802969,"1-(4-hydroxyphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea","InChI=1S/C12H12F6N2O2/c1-2-10(11(13,14)15,12(16,17)18)20-9(22)19-7-3-5-8(21)6-4-7/h3-6,21H,2H2,1H3,(H2,19,20,22)","SIMJYJFBVOCOOU-UHFFFAOYSA-N","InChI=1S/C12H12F6N2O2/c1-2-10(11(13,14)15,12(16,17)18)20-9(22)19-7-3-5-8(21)6-4-7/h3-6,21H,2H2,1H3,(H2,19,20,22)","SIMJYJFBVOCOOU-UHFFFAOYSA-N",0,1,0,660323,"http://pubchem.ncbi.nlm.nih.gov/compound/660323","chebi","1-(4-hydroxyphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea///SMR000041148///AC1LD2RO///MLS000038680///CHEMBL1335040///STOCK2S-79945///HMS2275M18///ZINC547721///STL333009///ZINC00547721///AKOS022105034///MCULE-5424333561///NCGC00020746-01///NCGC00020746-02",null,113564,"CHEBI:121536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:121536","The (R)-stereoisomer of 3-chloro-1,2-propanediol.","C12H12F6N2O2",{"$nulls":3},"InChI=1S/C12H12F6N2O2/c1-2-10(11(13,14)15,12(16,17)18)20-9(22)19-7-3-5-8(21)6-4-7/h3-6,21H,2H2,1H3,(H2,19,20,22)","SIMJYJFBVOCOOU-UHFFFAOYSA-N",{"$nulls":6},330.0802969,"1-(4-hydroxyphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea","InChI=1S/C12H12F6N2O2/c1-2-10(11(13,14)15,12(16,17)18)20-9(22)19-7-3-5-8(21)6-4-7/h3-6,21H,2H2,1H3,(H2,19,20,22)","SIMJYJFBVOCOOU-UHFFFAOYSA-N","InChI=1S/C12H12F6N2O2/c1-2-10(11(13,14)15,12(16,17)18)20-9(22)19-7-3-5-8(21)6-4-7/h3-6,21H,2H2,1H3,(H2,19,20,22)","SIMJYJFBVOCOOU-UHFFFAOYSA-N",0,1,0,660323,"http://pubchem.ncbi.nlm.nih.gov/compound/660323","chebi","1-(4-hydroxyphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea///SMR000041148///AC1LD2RO///MLS000038680///CHEMBL1335040///STOCK2S-79945///HMS2275M18///ZINC547721///STL333009///ZINC00547721///AKOS022105034///MCULE-5424333561///NCGC00020746-01///NCGC00020746-02",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C15H23BrO3","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C15H23BrO3/c1-13(2)9-11(3-4-12(13)16)15-7-5-14(10-17,6-8-15)18-19-15/h5,7,11-12,17H,3-4,6,8-10H2,1-2H3","KZRDDGGREUNDMV-UHFFFAOYSA-N",{"$nulls":6},330.0830567,"Untitled","InChI=1S/C15H23BrO3/c1-13(2)9-11(3-4-12(13)16)15-7-5-14(10-17,6-8-15)18-19-15/h5,7,11-12,17H,3-4,6,8-10H2,1-2H3","KZRDDGGREUNDMV-UHFFFAOYSA-N","InChI=1S/C15H23BrO3/c1-13(2)9-11(3-4-12(13)16)15-7-5-14(10-17,6-8-15)18-19-15/h5,7,11-12,17H,3-4,6,8-10H2,1-2H3","KZRDDGGREUNDMV-UHFFFAOYSA-N",0,0,0,168481,"http://pubchem.ncbi.nlm.nih.gov/compound/168481","chebi","methyl methylsulfamate///Sulfamic acid, methyl-, methyl ester///methylsulfamic acid, methyl ester///26118-69-4///methyl N-methylsulfamate///AC1Q6XVQ///AC1L51XU///SCHEMBL284362///CHEBI:51873///CTK4F7103///AR-1L5725///Sulfamic acid,N-methyl-, methyl ester",null,179555,"CHEBI:51873","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51873","No description","C15H23BrO3","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C15H23BrO3/c1-13(2)9-11(3-4-12(13)16)15-7-5-14(10-17,6-8-15)18-19-15/h5,7,11-12,17H,3-4,6,8-10H2,1-2H3","KZRDDGGREUNDMV-UHFFFAOYSA-N",{"$nulls":6},330.0830567,"Untitled","InChI=1S/C15H23BrO3/c1-13(2)9-11(3-4-12(13)16)15-7-5-14(10-17,6-8-15)18-19-15/h5,7,11-12,17H,3-4,6,8-10H2,1-2H3","KZRDDGGREUNDMV-UHFFFAOYSA-N","InChI=1S/C15H23BrO3/c1-13(2)9-11(3-4-12(13)16)15-7-5-14(10-17,6-8-15)18-19-15/h5,7,11-12,17H,3-4,6,8-10H2,1-2H3","KZRDDGGREUNDMV-UHFFFAOYSA-N",0,0,0,168481,"http://pubchem.ncbi.nlm.nih.gov/compound/168481","chebi","methyl methylsulfamate///Sulfamic acid, methyl-, methyl ester///methylsulfamic acid, methyl ester///26118-69-4///methyl N-methylsulfamate///AC1Q6XVQ///AC1L51XU///SCHEMBL284362///CHEBI:51873///CTK4F7103///AR-1L5725///Sulfamic acid,N-methyl-, methyl ester",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(59.061237335205078, 2904.509765625), (66.14459228515625, 2800.801025390625), (67.054916381835938, 3681.272705078125), (70.872489929199219, 3221.425537109375), (77.340629577636719, 3704.404052734375), (91.054695129394531, 3809.1123046875), (95.049713134765625, 19942.8203125), (98.976043701171875, 4272.74169921875), (107.0498046875, 5454.7236328125), (120.04463195800781, 3336.01611328125), (121.02909088134766, 3661.580810546875), (125.92824554443359, 3815.80419921875), (130.06494140625, 5930.31298828125), (136.040283203125, 4710.82421875), (137.02369689941406, 6451.8037109375), (137.05900573730469, 3271.13134765625), (138.03138732910156, 7265.2509765625), (144.08103942871094, 6362.73779296875), (145.90570068359375, 3351.39013671875), (147.04443359375, 4219.23388671875), (150.05528259277344, 31890.880859375), (151.03915405273438, 18608.30078125), (154.06336975097656, 3091.904052734375), (156.71315002441406, 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description","C15H23BrO3",{"$nulls":3},"InChI=1S/C15H23BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h9-12H,4-8H2,1-3H3/t9-,10+,11+,12+,15+/m1/s1","ZXKWWNWFVQRIJR-SQRMYFJTSA-N",{"$nulls":5},"THREOSE",330.0830567,"Untitled","InChI=1S/C15H23BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h9-12H,4-8H2,1-3H3","ZXKWWNWFVQRIJR-UHFFFAOYSA-N","InChI=1S/C15H23BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h9-12H,4-8H2,1-3H3/t9-,10+,11+,12+,15+/m1/s1","ZXKWWNWFVQRIJR-SQRMYFJTSA-N",0,0,0,439665,"http://pubchem.ncbi.nlm.nih.gov/compound/439665","chebi///metacyc","Threose///D-Threose///D-(-)-Threose///(2S,3R)-2,3,4-trihydroxybutanal///UNII-4EHO9A06LX///29884-64-8///Threotetrose///DL-Threose///d(-)-threose///Threose, DL-///Butanal, 2,3,4-trihydroxy-, (2R,3S)-rel-///(+/-)-Threose///Threose, (+/-)-///AC1L97SQ///4EHO9A06LX///SCHEMBL23308///T7392_SIGMA///CHEBI:28587///EINECS 202-418-0///CT-400///ZINC18185147///AKOS015905458///WURCS=1.0/1,0/[o12h]///AJ-70435///AK122100///KB-206603///9B9D25D1-BACD-403A-8BFD-5F1BEFD8B9B3///J-200001///UNII-B74AT64234 component YTBSYETUWUMLBZ-QWWZWVQMSA-N",null,185397,"CHEBI:28587","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28587","No description","C15H23BrO3",{"$nulls":3},"InChI=1S/C15H23BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h9-12H,4-8H2,1-3H3/t9-,10+,11+,12+,15+/m1/s1","ZXKWWNWFVQRIJR-SQRMYFJTSA-N",{"$nulls":5},"THREOSE",330.0830567,"Untitled","InChI=1S/C15H23BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h9-12H,4-8H2,1-3H3","ZXKWWNWFVQRIJR-UHFFFAOYSA-N","InChI=1S/C15H23BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h9-12H,4-8H2,1-3H3/t9-,10+,11+,12+,15+/m1/s1","ZXKWWNWFVQRIJR-SQRMYFJTSA-N",0,0,0,439665,"http://pubchem.ncbi.nlm.nih.gov/compound/439665","chebi///metacyc","Threose///D-Threose///D-(-)-Threose///(2S,3R)-2,3,4-trihydroxybutanal///UNII-4EHO9A06LX///29884-64-8///Threotetrose///DL-Threose///d(-)-threose///Threose, DL-///Butanal, 2,3,4-trihydroxy-, (2R,3S)-rel-///(+/-)-Threose///Threose, (+/-)-///AC1L97SQ///4EHO9A06LX///SCHEMBL23308///T7392_SIGMA///CHEBI:28587///EINECS 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acid","InChI=1S/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)","WTLSVINLKZXZDI-UHFFFAOYSA-N","InChI=1S/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)","WTLSVINLKZXZDI-UHFFFAOYSA-N",0,1,0,3694700,"http://pubchem.ncbi.nlm.nih.gov/compound/3694700","chebi","3-{5-[(dimethylamino)sulfonyl]-1-ethyl-1H-benzimidazol-2-yl}propanoic acid///AC1MW6OK///AC1Q2ZZ5///MLS000759936///CHEMBL1361240///CTK6E8994///HMS2634G16///HMS3361B19///ZINC169298192///MCULE-3915048237///NE12938///SMR000370099///EN300-08583///T0519-8185///3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid///3-[5-(dimethylsulfamoyl)-1-ethyl-1H-1,3-benzodiazol-2-yl]propanoic acid///730951-13-0",null,137139,"CHEBI:114895","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:114895","The D-stereoisomer of threose.","C14H19N3O4S",{"$nulls":3},"InChI=1S/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)","WTLSVINLKZXZDI-UHFFFAOYSA-N",{"$nulls":5},"THREOSE",325.1096271,"3-{5-[(dimethylamino)sulfonyl]-1-ethyl-1H-benzimidazol-2-yl}propanoic acid","InChI=1S/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)","WTLSVINLKZXZDI-UHFFFAOYSA-N","InChI=1S/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)","WTLSVINLKZXZDI-UHFFFAOYSA-N",0,1,0,3694700,"http://pubchem.ncbi.nlm.nih.gov/compound/3694700","chebi","3-{5-[(dimethylamino)sulfonyl]-1-ethyl-1H-benzimidazol-2-yl}propanoic acid///AC1MW6OK///AC1Q2ZZ5///MLS000759936///CHEMBL1361240///CTK6E8994///HMS2634G16///HMS3361B19///ZINC169298192///MCULE-3915048237///NE12938///SMR000370099///EN300-08583///T0519-8185///3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid///3-[5-(dimethylsulfamoyl)-1-ethyl-1H-1,3-benzodiazol-2-yl]propanoic acid///730951-13-0",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SZOPRAYQMXOLOM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000415443,"SZOPRAYQMXOLOM-UHFFFAOYSA-N",117758,"CHEBI:114513","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:114513","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C15H15N7S","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C15H15N7S/c1-10-3-5-11(6-4-10)19-14-21-12(20-13(16)22-14)9-23-15-17-7-2-8-18-15/h2-8H,9H2,1H3,(H3,16,19,20,21,22)","SZOPRAYQMXOLOM-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",325.1109645,"MLS000122309","InChI=1S/C15H15N7S/c1-10-3-5-11(6-4-10)19-14-21-12(20-13(16)22-14)9-23-15-17-7-2-8-18-15/h2-8H,9H2,1H3,(H3,16,19,20,21,22)","SZOPRAYQMXOLOM-UHFFFAOYSA-N","InChI=1S/C15H15N7S/c1-10-3-5-11(6-4-10)19-14-21-12(20-13(16)22-14)9-23-15-17-7-2-8-18-15/h2-8H,9H2,1H3,(H3,16,19,20,21,22)","SZOPRAYQMXOLOM-UHFFFAOYSA-N",0,1,0,900602,"http://pubchem.ncbi.nlm.nih.gov/compound/900602","chebi","MLS000122309///STK569832///SMR000119794///6-(Pyrimidin-2-ylsulfanylmethyl)-N-p-tolyl-[1,3,5]triazine-2,4-diamine///2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine///BAS 07100069///AC1LI9UA///ChemDiv3_006605///CBKinase1_005531///CBKinase1_017931///cid_900602///CHEMBL1562314///STOCK4S-64177///BDBM49498///HMS1491M05///HMS2358B10///STK135775///ZINC04001083///ZINC18086052///ZINC18181793///AKOS000629218///AKOS005495432///MCULE-6487443982///IDI1_024515///ST50106762///AJ-292/42284768///T5311847///[4-amino-6-[(2-pyrimidylthio)methyl]-s-triazin-2-yl]-(p-tolyl)amine///[4-amino-6-(pyrimidin-2-ylthiomethyl)(1,3,5-triazin-2-yl)](4-methylphenyl)amin e///N-(4-methylphenyl)-6-[(pyrimidin-2-ylsulfanyl)methyl]-1,3,5-triazine-2,4-diamine///N2-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine///N2-(4-methylphenyl)-6-[(2-pyrimidinylthio)methyl]-1,3,5-triazine-2,4-diamine///(4Z)-4-[(4-methylphenyl)imino]-6-[(pyrimidin-2-ylsulfanyl)methyl]-4,5-dihydro-1,3,5-triazin-2-amine",null,117758,"CHEBI:114513","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:114513","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C15H15N7S","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C15H15N7S/c1-10-3-5-11(6-4-10)19-14-21-12(20-13(16)22-14)9-23-15-17-7-2-8-18-15/h2-8H,9H2,1H3,(H3,16,19,20,21,22)","SZOPRAYQMXOLOM-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",325.1109645,"MLS000122309","InChI=1S/C15H15N7S/c1-10-3-5-11(6-4-10)19-14-21-12(20-13(16)22-14)9-23-15-17-7-2-8-18-15/h2-8H,9H2,1H3,(H3,16,19,20,21,22)","SZOPRAYQMXOLOM-UHFFFAOYSA-N","InChI=1S/C15H15N7S/c1-10-3-5-11(6-4-10)19-14-21-12(20-13(16)22-14)9-23-15-17-7-2-8-18-15/h2-8H,9H2,1H3,(H3,16,19,20,21,22)","SZOPRAYQMXOLOM-UHFFFAOYSA-N",0,1,0,900602,"http://pubchem.ncbi.nlm.nih.gov/compound/900602","chebi","MLS000122309///STK569832///SMR000119794///6-(Pyrimidin-2-ylsulfanylmethyl)-N-p-tolyl-[1,3,5]triazine-2,4-diamine///2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine///BAS 07100069///AC1LI9UA///ChemDiv3_006605///CBKinase1_005531///CBKinase1_017931///cid_900602///CHEMBL1562314///STOCK4S-64177///BDBM49498///HMS1491M05///HMS2358B10///STK135775///ZINC04001083///ZINC18086052///ZINC18181793///AKOS000629218///AKOS005495432///MCULE-6487443982///IDI1_024515///ST50106762///AJ-292/42284768///T5311847///[4-amino-6-[(2-pyrimidylthio)methyl]-s-triazin-2-yl]-(p-tolyl)amine///[4-amino-6-(pyrimidin-2-ylthiomethyl)(1,3,5-triazin-2-yl)](4-methylphenyl)amin e///N-(4-methylphenyl)-6-[(pyrimidin-2-ylsulfanyl)methyl]-1,3,5-triazine-2,4-diamine///N2-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine///N2-(4-methylphenyl)-6-[(2-pyrimidinylthio)methyl]-1,3,5-triazine-2,4-diamine///(4Z)-4-[(4-methylphenyl)imino]-6-[(pyrimidin-2-ylsulfanyl)methyl]-4,5-dihydro-1,3,5-triazin-2-amine",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UMSNOTULUFNTKK-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000341147,"UMSNOTULUFNTKK-UHFFFAOYSA-N",122431,"CHEBI:121957","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:121957","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C16H15N5O3","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C16H15N5O3/c17-11-14(10-13-2-4-15(5-3-13)21(23)24)16(22)19-6-1-8-20-9-7-18-12-20/h2-5,7,9-10,12H,1,6,8H2,(H,19,22)","UMSNOTULUFNTKK-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",325.1174893,"AC1NM7UF","InChI=1S/C16H15N5O3/c17-11-14(10-13-2-4-15(5-3-13)21(23)24)16(22)19-6-1-8-20-9-7-18-12-20/h2-5,7,9-10,12H,1,6,8H2,(H,19,22)","UMSNOTULUFNTKK-UHFFFAOYSA-N","InChI=1S/C16H15N5O3/c17-11-14(10-13-2-4-15(5-3-13)21(23)24)16(22)19-6-1-8-20-9-7-18-12-20/h2-5,7,9-10,12H,1,6,8H2,(H,19,22)","UMSNOTULUFNTKK-UHFFFAOYSA-N",0,1,0,4999265,"http://pubchem.ncbi.nlm.nih.gov/compound/4999265","chebi","AC1NM7UF///2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide///MCULE-2457315684",null,122431,"CHEBI:121957","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:121957","A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol.","C16H15N5O3","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C16H15N5O3/c17-11-14(10-13-2-4-15(5-3-13)21(23)24)16(22)19-6-1-8-20-9-7-18-12-20/h2-5,7,9-10,12H,1,6,8H2,(H,19,22)","UMSNOTULUFNTKK-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",325.1174893,"AC1NM7UF","InChI=1S/C16H15N5O3/c17-11-14(10-13-2-4-15(5-3-13)21(23)24)16(22)19-6-1-8-20-9-7-18-12-20/h2-5,7,9-10,12H,1,6,8H2,(H,19,22)","UMSNOTULUFNTKK-UHFFFAOYSA-N","InChI=1S/C16H15N5O3/c17-11-14(10-13-2-4-15(5-3-13)21(23)24)16(22)19-6-1-8-20-9-7-18-12-20/h2-5,7,9-10,12H,1,6,8H2,(H,19,22)","UMSNOTULUFNTKK-UHFFFAOYSA-N",0,1,0,4999265,"http://pubchem.ncbi.nlm.nih.gov/compound/4999265","chebi","AC1NM7UF///2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide///MCULE-2457315684",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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a major in vivo degradation product of ascorbate.","C13H19N5O3S",{"$nulls":3},"InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1","IVGJMPBYPXLAAV-QYVSTXNMSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"5-N-PROPYLTHIOADENOSINE",325.1208605,"5'-n-propylthioadenosine","InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)","IVGJMPBYPXLAAV-UHFFFAOYSA-N","InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1","IVGJMPBYPXLAAV-QYVSTXNMSA-N",0,1,0,25202364,"http://pubchem.ncbi.nlm.nih.gov/compound/25202364","metacyc","5'-n-propylthioadenosine///CHEMBL551103///SCHEMBL2829515///5'-deoxy-5'-propylthioadenosine///CTK1G4918///IVGJMPBYPXLAAV-QYVSTXNMSA-N///5135-33-1///5'-(Propylthio)-5'-deoxyadenosine///Adenosine, 5'-S-propyl-5'-thio-",null,51656,"CHEBI:21405","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21405","The L-stereoisomer of threose; a major in vivo degradation product of ascorbate.","C13H19N5O3S",{"$nulls":3},"InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1","IVGJMPBYPXLAAV-QYVSTXNMSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"5-N-PROPYLTHIOADENOSINE",325.1208605,"5'-n-propylthioadenosine","InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)","IVGJMPBYPXLAAV-UHFFFAOYSA-N","InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1","IVGJMPBYPXLAAV-QYVSTXNMSA-N",0,1,0,25202364,"http://pubchem.ncbi.nlm.nih.gov/compound/25202364","metacyc","5'-n-propylthioadenosine///CHEMBL551103///SCHEMBL2829515///5'-deoxy-5'-propylthioadenosine///CTK1G4918///IVGJMPBYPXLAAV-QYVSTXNMSA-N///5135-33-1///5'-(Propylthio)-5'-deoxyadenosine///Adenosine, 5'-S-propyl-5'-thio-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(287.04278564453125, 13784.1298828125), (287.07806396484375, 174488.1875), (288.04940795898438, 18048.17578125), (288.07998657226562, 11593.9853515625), (302.10256958007812, 835542.9375), (303.10568237304688, 85684.0625), (316.04592895507812, 5997.04443359375), (330.097412109375, 295510.375), (331.10043334960938, 36589.51171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZBCCAZHJQZKLL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000342641,"RZBCCAZHJQZKLL-UHFFFAOYSA-N",170535,"CHEBI:21405","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21405","No description","C21H15N3O",{"$nulls":3},"InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3","RZBCCAZHJQZKLL-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},325.1215121,"Untitled","InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3","RZBCCAZHJQZKLL-UHFFFAOYSA-N","InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3","RZBCCAZHJQZKLL-UHFFFAOYSA-N",0,0,0,5460672,"http://pubchem.ncbi.nlm.nih.gov/compound/5460672","chebi","L-Threose///(2R,3S)-2,3,4-trihydroxybutanal///95-44-3///L-threo-tetrose///UNII-MHH79K1BVR///L-Threofuranose///l(+)-threose///Threose, L-///AC1NUTJM///Butanal, 2,3,4-trihydroxy-, (2R,3S)-rel-///MHH79K1BVR///SCHEMBL117909///T7642_SIGMA///CHEBI:21405///CTK5H7758///ZINC1760171///EINECS 202-419-6///6454AC///WURCS=1.0/1,0/[o21h]///AJ-31568///AK122597///CJ-29771///OR036853///OR380352///KB-206496///J-200002///F49E7756-40E6-4325-AABD-CAE8087B66F9///UNII-B74AT64234 component YTBSYETUWUMLBZ-IMJSIDKUSA-N///473-94-9///547-71-7",null,170535,"CHEBI:21405","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21405","No description","C21H15N3O",{"$nulls":3},"InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3","RZBCCAZHJQZKLL-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},325.1215121,"Untitled","InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3","RZBCCAZHJQZKLL-UHFFFAOYSA-N","InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3","RZBCCAZHJQZKLL-UHFFFAOYSA-N",0,0,0,5460672,"http://pubchem.ncbi.nlm.nih.gov/compound/5460672","chebi","L-Threose///(2R,3S)-2,3,4-trihydroxybutanal///95-44-3///L-threo-tetrose///UNII-MHH79K1BVR///L-Threofuranose///l(+)-threose///Threose, L-///AC1NUTJM///Butanal, 2,3,4-trihydroxy-, (2R,3S)-rel-///MHH79K1BVR///SCHEMBL117909///T7642_SIGMA///CHEBI:21405///CTK5H7758///ZINC1760171///EINECS 202-419-6///6454AC///WURCS=1.0/1,0/[o21h]///AJ-31568///AK122597///CJ-29771///OR036853///OR380352///KB-206496///J-200002///F49E7756-40E6-4325-AABD-CAE8087B66F9///UNII-B74AT64234 component YTBSYETUWUMLBZ-IMJSIDKUSA-N///473-94-9///547-71-7",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C21H15N3O",{"$nulls":3},"InChI=1S/C21H15N3O/c22-20-19-17(14-7-2-1-3-8-14)18-15-9-5-4-6-13(15)10-11-16(18)25-21(19)24-12-23-20/h1-12,17H,(H2,22,23,24)","JJGHVQNGNRZIMN-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMFA01050378","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050378",null,325.1215121,"STK054715","InChI=1S/C21H15N3O/c22-20-19-17(14-7-2-1-3-8-14)18-15-9-5-4-6-13(15)10-11-16(18)25-21(19)24-12-23-20/h1-12,17H,(H2,22,23,24)","JJGHVQNGNRZIMN-UHFFFAOYSA-N","InChI=1S/C21H15N3O/c22-20-19-17(14-7-2-1-3-8-14)18-15-9-5-4-6-13(15)10-11-16(18)25-21(19)24-12-23-20/h1-12,17H,(H2,22,23,24)","JJGHVQNGNRZIMN-UHFFFAOYSA-N",0,1,0,4464266,"http://pubchem.ncbi.nlm.nih.gov/compound/4464266","chebi","STK054715///AC1NB8RV///MLS002264396///CHEMBL1333735///HMS2202C19///HMS3341E13///AKOS005385981///MCULE-4803074046///NCGC00181378-01///SMR001317697///12-phenyl-12H-benzo[5,6]chromeno[2,3-d]pyrimidin-11-amine",null,55091,"CHEBI:91971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91971","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C21H15N3O",{"$nulls":3},"InChI=1S/C21H15N3O/c22-20-19-17(14-7-2-1-3-8-14)18-15-9-5-4-6-13(15)10-11-16(18)25-21(19)24-12-23-20/h1-12,17H,(H2,22,23,24)","JJGHVQNGNRZIMN-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMFA01050378","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050378",null,325.1215121,"STK054715","InChI=1S/C21H15N3O/c22-20-19-17(14-7-2-1-3-8-14)18-15-9-5-4-6-13(15)10-11-16(18)25-21(19)24-12-23-20/h1-12,17H,(H2,22,23,24)","JJGHVQNGNRZIMN-UHFFFAOYSA-N","InChI=1S/C21H15N3O/c22-20-19-17(14-7-2-1-3-8-14)18-15-9-5-4-6-13(15)10-11-16(18)25-21(19)24-12-23-20/h1-12,17H,(H2,22,23,24)","JJGHVQNGNRZIMN-UHFFFAOYSA-N",0,1,0,4464266,"http://pubchem.ncbi.nlm.nih.gov/compound/4464266","chebi","STK054715///AC1NB8RV///MLS002264396///CHEMBL1333735///HMS2202C19///HMS3341E13///AKOS005385981///MCULE-4803074046///NCGC00181378-01///SMR001317697///12-phenyl-12H-benzo[5,6]chromeno[2,3-d]pyrimidin-11-amine",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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erythrose.","C18H16FN3O2",{"$nulls":3},"InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16-,17+/m0/s1","NDKYDEPQZPJKDZ-YESZJQIVSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",null,null,"ERYTHROSE",325.122655,"BRD-K60132930-001-01-6","InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)","NDKYDEPQZPJKDZ-UHFFFAOYSA-N","InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16-,17+/m0/s1","NDKYDEPQZPJKDZ-YESZJQIVSA-N",0,1,0,54650059,"http://pubchem.ncbi.nlm.nih.gov/compound/54650059","chebi","BRD-K60132930-001-01-6",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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erythrose.","C18H16FN3O2","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17-/m1/s1","NDKYDEPQZPJKDZ-IXDOHACOSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"ERYTHROSE",325.122655,"BRD-K68735643-001-01-6","InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)","NDKYDEPQZPJKDZ-UHFFFAOYSA-N","InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17-/m1/s1","NDKYDEPQZPJKDZ-IXDOHACOSA-N",0,1,0,54650055,"http://pubchem.ncbi.nlm.nih.gov/compound/54650055","chebi","BRD-K68735643-001-01-6",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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acid.","C18H16FN3O2","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17+/m1/s1","NDKYDEPQZPJKDZ-IKGGRYGDSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",325.122655,"BRD-K99496840-001-01-9","InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)","NDKYDEPQZPJKDZ-UHFFFAOYSA-N","InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17+/m1/s1","NDKYDEPQZPJKDZ-IKGGRYGDSA-N",0,1,0,54650054,"http://pubchem.ncbi.nlm.nih.gov/compound/54650054","chebi","BRD-K99496840-001-01-9",null,79572,"CHEBI:103193","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:103193","The (2S,3R)-stereoisomer of 2,3-dihydroxybutanoic acid.","C18H16FN3O2","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17+/m1/s1","NDKYDEPQZPJKDZ-IKGGRYGDSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",325.122655,"BRD-K99496840-001-01-9","InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)","NDKYDEPQZPJKDZ-UHFFFAOYSA-N","InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17+/m1/s1","NDKYDEPQZPJKDZ-IKGGRYGDSA-N",0,1,0,54650054,"http://pubchem.ncbi.nlm.nih.gov/compound/54650054","chebi","BRD-K99496840-001-01-9",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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acid.","C18H16FN3O2","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17-/m0/s1","NDKYDEPQZPJKDZ-BBWFWOEESA-N",{"$nulls":6},325.122655,"BRD-K07431800-001-01-5","InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)","NDKYDEPQZPJKDZ-UHFFFAOYSA-N","InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17-/m0/s1","NDKYDEPQZPJKDZ-BBWFWOEESA-N",0,1,0,54650058,"http://pubchem.ncbi.nlm.nih.gov/compound/54650058","chebi","BRD-K07431800-001-01-5",null,79577,"CHEBI:97487","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:97487","The (2S,3R)-stereoisomer of 2,3-dihydroxybutanoic acid.","C18H16FN3O2","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17-/m0/s1","NDKYDEPQZPJKDZ-BBWFWOEESA-N",{"$nulls":6},325.122655,"BRD-K07431800-001-01-5","InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)","NDKYDEPQZPJKDZ-UHFFFAOYSA-N","InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17-/m0/s1","NDKYDEPQZPJKDZ-BBWFWOEESA-N",0,1,0,54650058,"http://pubchem.ncbi.nlm.nih.gov/compound/54650058","chebi","BRD-K07431800-001-01-5",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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respectively.","C18H19N3OS",{"$nulls":3},"InChI=1S/C18H19N3OS/c1-4-9-21-12(2)10-14(13(21)3)17(22)11-23-18-19-15-7-5-6-8-16(15)20-18/h4-8,10H,1,9,11H2,2-3H3,(H,19,20)","QQWLRTCPDKLDOE-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397",null,325.1248832,"MLS000565767","InChI=1S/C18H19N3OS/c1-4-9-21-12(2)10-14(13(21)3)17(22)11-23-18-19-15-7-5-6-8-16(15)20-18/h4-8,10H,1,9,11H2,2-3H3,(H,19,20)","QQWLRTCPDKLDOE-UHFFFAOYSA-N","InChI=1S/C18H19N3OS/c1-4-9-21-12(2)10-14(13(21)3)17(22)11-23-18-19-15-7-5-6-8-16(15)20-18/h4-8,10H,1,9,11H2,2-3H3,(H,19,20)","QQWLRTCPDKLDOE-UHFFFAOYSA-N",0,1,0,2114718,"http://pubchem.ncbi.nlm.nih.gov/compound/2114718","chebi","MLS000565767///SMR000152871///T5272134///2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone///AC1M2CIV///CHEMBL1516729///BDBM48287///cid_2114718///HMS1717G14///HMS2464G09///ZINC12508032///MCULE-6057159435///AB00455222-04///1-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-(1H-benzimidazol-2-ylthio)ethanone///2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)ethanone///2-(1H-benzimidazol-2-ylthio)-1-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)ethanone///2-(1H-benzimidazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrrol-3-yl]ethanone",null,102294,"CHEBI:116679","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:116679","A  hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively.","C18H19N3OS",{"$nulls":3},"InChI=1S/C18H19N3OS/c1-4-9-21-12(2)10-14(13(21)3)17(22)11-23-18-19-15-7-5-6-8-16(15)20-18/h4-8,10H,1,9,11H2,2-3H3,(H,19,20)","QQWLRTCPDKLDOE-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397",null,325.1248832,"MLS000565767","InChI=1S/C18H19N3OS/c1-4-9-21-12(2)10-14(13(21)3)17(22)11-23-18-19-15-7-5-6-8-16(15)20-18/h4-8,10H,1,9,11H2,2-3H3,(H,19,20)","QQWLRTCPDKLDOE-UHFFFAOYSA-N","InChI=1S/C18H19N3OS/c1-4-9-21-12(2)10-14(13(21)3)17(22)11-23-18-19-15-7-5-6-8-16(15)20-18/h4-8,10H,1,9,11H2,2-3H3,(H,19,20)","QQWLRTCPDKLDOE-UHFFFAOYSA-N",0,1,0,2114718,"http://pubchem.ncbi.nlm.nih.gov/compound/2114718","chebi","MLS000565767///SMR000152871///T5272134///2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone///AC1M2CIV///CHEMBL1516729///BDBM48287///cid_2114718///HMS1717G14///HMS2464G09///ZINC12508032///MCULE-6057159435///AB00455222-04///1-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-(1H-benzimidazol-2-ylthio)ethanone///2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)ethanone///2-(1H-benzimidazol-2-ylthio)-1-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)ethanone///2-(1H-benzimidazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrrol-3-yl]ethanone",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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respectively.","C18H19N3OS","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C18H19N3OS/c22-17(14-7-2-1-3-8-14)20-18(23)21-12-5-4-10-16(21)15-9-6-11-19-13-15/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,20,22,23)","DMBUIFMXQQFLAB-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050461","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050461","CPD-16714",325.1248832,"AC1MNZNP","InChI=1S/C18H19N3OS/c22-17(14-7-2-1-3-8-14)20-18(23)21-12-5-4-10-16(21)15-9-6-11-19-13-15/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,20,22,23)","DMBUIFMXQQFLAB-UHFFFAOYSA-N","InChI=1S/C18H19N3OS/c22-17(14-7-2-1-3-8-14)20-18(23)21-12-5-4-10-16(21)15-9-6-11-19-13-15/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,20,22,23)","DMBUIFMXQQFLAB-UHFFFAOYSA-N",0,1,0,3335927,"http://pubchem.ncbi.nlm.nih.gov/compound/3335927","gnps","AC1MNZNP///MLS001075522///CHEMBL1316449///STOCK1N-17152///HMS2267J16///SMR000646312///AB00864370-06///N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide",null,23231,"CHEBI:86371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86371","A omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively.","C18H19N3OS","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C18H19N3OS/c22-17(14-7-2-1-3-8-14)20-18(23)21-12-5-4-10-16(21)15-9-6-11-19-13-15/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,20,22,23)","DMBUIFMXQQFLAB-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050461","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050461","CPD-16714",325.1248832,"AC1MNZNP","InChI=1S/C18H19N3OS/c22-17(14-7-2-1-3-8-14)20-18(23)21-12-5-4-10-16(21)15-9-6-11-19-13-15/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,20,22,23)","DMBUIFMXQQFLAB-UHFFFAOYSA-N","InChI=1S/C18H19N3OS/c22-17(14-7-2-1-3-8-14)20-18(23)21-12-5-4-10-16(21)15-9-6-11-19-13-15/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,20,22,23)","DMBUIFMXQQFLAB-UHFFFAOYSA-N",0,1,0,3335927,"http://pubchem.ncbi.nlm.nih.gov/compound/3335927","gnps","AC1MNZNP///MLS001075522///CHEMBL1316449///STOCK1N-17152///HMS2267J16///SMR000646312///AB00864370-06///N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C14H19N3O6","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C14H19N3O6/c15-11-16-9(18)6-5-3-13(19)10-14(6,17-11)8(22-10)7(23-13)12(5)4-20-1-2-21-12/h5-10,18-19H,1-4H2,(H3,15,16,17)/t5-,6-,7?,8?,9-,10-,12+,13+,14-/m1/s1","RWKKBYWZPJQVCH-OFVCENSFSA-N",{"$nulls":5},"CPD-8132",325.1273853,"Untitled","InChI=1S/C14H19N3O6/c15-11-16-9(18)6-5-3-13(19)10-14(6,17-11)8(22-10)7(23-13)12(5)4-20-1-2-21-12/h5-10,18-19H,1-4H2,(H3,15,16,17)","RWKKBYWZPJQVCH-UHFFFAOYSA-N","InChI=1S/C14H19N3O6/c15-11-16-9(18)6-5-3-13(19)10-14(6,17-11)8(22-10)7(23-13)12(5)4-20-1-2-21-12/h5-10,18-19H,1-4H2,(H3,15,16,17)/t5-,6-,7?,8?,9-,10-,12+,13+,14-/m1/s1","RWKKBYWZPJQVCH-OFVCENSFSA-N",0,0,0,5460674,"http://pubchem.ncbi.nlm.nih.gov/compound/5460674","chebi","L-Erythrose///533-49-3///L-(+)-Erythrose///(2S,3S)-2,3,4-trihydroxybutanal///L-erythro-tetrose///L(+)-Erythrose///UNII-96DH71781X///D-Erythrose///AC1NUTJS///L- -ERYTHROSE///E0758_SIGMA///SCHEMBL424699///CHEBI:21288///CTK4J7706///ZINC1760169///EINECS 208-567-8///7579AB///MFCD00064377///ZINC01760169///96DH71781X///WURCS=1.0/1,0/[o11h]///(2S,3S)-2,3,4-tris(oxidanyl)butanal///AJ-31567///AK122594///CA000103///CJ-29770///OR014669///OR036854///Butanal,2,3,4-trihydroxy-, (2S,3S)-///DB-052311///KB-206632///FT-0627796///K-9675///A831843///W-203013///UNII-756EZ12FT6 component YTBSYETUWUMLBZ-DMTCNVIQSA-N",null,188187,"CHEBI:21288","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21288","No description","C14H19N3O6","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C14H19N3O6/c15-11-16-9(18)6-5-3-13(19)10-14(6,17-11)8(22-10)7(23-13)12(5)4-20-1-2-21-12/h5-10,18-19H,1-4H2,(H3,15,16,17)/t5-,6-,7?,8?,9-,10-,12+,13+,14-/m1/s1","RWKKBYWZPJQVCH-OFVCENSFSA-N",{"$nulls":5},"CPD-8132",325.1273853,"Untitled","InChI=1S/C14H19N3O6/c15-11-16-9(18)6-5-3-13(19)10-14(6,17-11)8(22-10)7(23-13)12(5)4-20-1-2-21-12/h5-10,18-19H,1-4H2,(H3,15,16,17)","RWKKBYWZPJQVCH-UHFFFAOYSA-N","InChI=1S/C14H19N3O6/c15-11-16-9(18)6-5-3-13(19)10-14(6,17-11)8(22-10)7(23-13)12(5)4-20-1-2-21-12/h5-10,18-19H,1-4H2,(H3,15,16,17)/t5-,6-,7?,8?,9-,10-,12+,13+,14-/m1/s1","RWKKBYWZPJQVCH-OFVCENSFSA-N",0,0,0,5460674,"http://pubchem.ncbi.nlm.nih.gov/compound/5460674","chebi","L-Erythrose///533-49-3///L-(+)-Erythrose///(2S,3S)-2,3,4-trihydroxybutanal///L-erythro-tetrose///L(+)-Erythrose///UNII-96DH71781X///D-Erythrose///AC1NUTJS///L- -ERYTHROSE///E0758_SIGMA///SCHEMBL424699///CHEBI:21288///CTK4J7706///ZINC1760169///EINECS 208-567-8///7579AB///MFCD00064377///ZINC01760169///96DH71781X///WURCS=1.0/1,0/[o11h]///(2S,3S)-2,3,4-tris(oxidanyl)butanal///AJ-31567///AK122594///CA000103///CJ-29770///OR014669///OR036854///Butanal,2,3,4-trihydroxy-, (2S,3S)-///DB-052311///KB-206632///FT-0627796///K-9675///A831843///W-203013///UNII-756EZ12FT6 component YTBSYETUWUMLBZ-DMTCNVIQSA-N",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract.///The sodium salt of cephalexin.///The anion resulting from the removal of a proton from the carboxylic acid group of cephalexin.","C16H17N3O4S","HMDB14707","http://www.hmdb.ca/metabolites/HMDB14707",null,"InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1","ZAIPMKNFIOOWCQ-UEKVPHQBSA-N",null,"C08099///C06895","http://www.genome.jp/dbget-bin/www_bget?C08099///http://www.genome.jp/dbget-bin/www_bget?C06895",null,null,"CPD-9227",347.093977,"cephalexin","InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)","ZAIPMKNFIOOWCQ-UHFFFAOYSA-N","InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1","ZAIPMKNFIOOWCQ-UEKVPHQBSA-N",0,1,0,27447,"http://pubchem.ncbi.nlm.nih.gov/compound/27447","chebi///wikidata///metacyc///hmdb","cephalexin///Cefalexin///Ceporexin///Cephacillin///Celexin///Cepexin///Keflex///Cefalexina///Cefalexine///Cefalexinum///Cepastar///Cephalexine///Ceporexine///Palitrex///Ceforal///Keflet///Cephalexinum///Cephanasten///Sencephalin///Alcephin///Alsporin///Cefadin///Cefalin///Cefaloto///Cefovit///Ceporex///Felexin///Keforal///Larixin///Lonflex///Madlexin///Oriphex///Ospexin///Pyassan///Sanaxin///Sepexin///Servispor///Sialexin///Sporicef///Sporidex///Tepaxin///Uphalexin///Alexin///Cephin///Ibilex///Keftab///Nufex///Syncl///Voxxim///Winlex",null,152013,"CHEBI:3534///CHEBI:3535///CHEBI:59392///CHEBI:59390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3534///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3535///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59392///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59390","The hydrate of cephalexin.///A semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract.///The sodium salt of cephalexin.///The anion resulting from the removal of a proton from the carboxylic acid group of cephalexin.","C16H17N3O4S","HMDB14707","http://www.hmdb.ca/metabolites/HMDB14707",null,"InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1","ZAIPMKNFIOOWCQ-UEKVPHQBSA-N",null,"C08099///C06895","http://www.genome.jp/dbget-bin/www_bget?C08099///http://www.genome.jp/dbget-bin/www_bget?C06895",null,null,"CPD-9227",347.093977,"cephalexin","InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)","ZAIPMKNFIOOWCQ-UHFFFAOYSA-N","InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1","ZAIPMKNFIOOWCQ-UEKVPHQBSA-N",0,1,0,27447,"http://pubchem.ncbi.nlm.nih.gov/compound/27447","chebi///wikidata///metacyc///hmdb","cephalexin///Cefalexin///Ceporexin///Cephacillin///Celexin///Cepexin///Keflex///Cefalexina///Cefalexine///Cefalexinum///Cepastar///Cephalexine///Ceporexine///Palitrex///Ceforal///Keflet///Cephalexinum///Cephanasten///Sencephalin///Alcephin///Alsporin///Cefadin///Cefalin///Cefaloto///Cefovit///Ceporex///Felexin///Keforal///Larixin///Lonflex///Madlexin///Oriphex///Ospexin///Pyassan///Sanaxin///Sepexin///Servispor///Sialexin///Sporicef///Sporidex///Tepaxin///Uphalexin///Alexin///Cephin///Ibilex///Keftab///Nufex///Syncl///Voxxim///Winlex",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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ethyl.","C16H17N3O4S",{"$nulls":3},"InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)","MPTMBWCEQLUCHP-UHFFFAOYSA-N",null,"C02022","http://www.genome.jp/dbget-bin/www_bget?C02022",null,null,"D-ERYTHRULOSE",347.093977,"MLS000110189","InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)","MPTMBWCEQLUCHP-UHFFFAOYSA-N","InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)","MPTMBWCEQLUCHP-UHFFFAOYSA-N",0,1,0,846277,"http://pubchem.ncbi.nlm.nih.gov/compound/846277","chebi","MLS000110189///SMR000106120///ethyl 4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate///BAS 02223820///AC1LHZ43///Oprea1_724434///Oprea1_791816///cid_846277///CHEMBL1427879///STOCK1S-69357///BDBM38238///HMS2355F21///ZINC8578764///STK189850///AKOS000565952///AKOS001670290///MCULE-6094790011///MLS-0034175.0002///MLS-0466692.0001///AI-020/37280125///4-[[2-[(4-keto-6-methyl-1H-pyrimidin-2-yl)thio]acetyl]amino]benzoic acid ethyl ester///4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester///ethyl 4-({[(4-hydroxy-6-methyl-2-pyrimidinyl)sulfanyl]acetyl}amino)benzoate///ethyl 4-({[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate///ethyl 4-[2-[(6-methyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]ethanoylamino]benzoate",null,76252,"CHEBI:109107","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:109107","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C16H17N3O4S",{"$nulls":3},"InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)","MPTMBWCEQLUCHP-UHFFFAOYSA-N",null,"C02022","http://www.genome.jp/dbget-bin/www_bget?C02022",null,null,"D-ERYTHRULOSE",347.093977,"MLS000110189","InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)","MPTMBWCEQLUCHP-UHFFFAOYSA-N","InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)","MPTMBWCEQLUCHP-UHFFFAOYSA-N",0,1,0,846277,"http://pubchem.ncbi.nlm.nih.gov/compound/846277","chebi","MLS000110189///SMR000106120///ethyl 4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate///BAS 02223820///AC1LHZ43///Oprea1_724434///Oprea1_791816///cid_846277///CHEMBL1427879///STOCK1S-69357///BDBM38238///HMS2355F21///ZINC8578764///STK189850///AKOS000565952///AKOS001670290///MCULE-6094790011///MLS-0034175.0002///MLS-0466692.0001///AI-020/37280125///4-[[2-[(4-keto-6-methyl-1H-pyrimidin-2-yl)thio]acetyl]amino]benzoic acid ethyl ester///4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester///ethyl 4-({[(4-hydroxy-6-methyl-2-pyrimidinyl)sulfanyl]acetyl}amino)benzoate///ethyl 4-({[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate///ethyl 4-[2-[(6-methyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]ethanoylamino]benzoate",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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purine.","C16H17N3O4S","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",347.093977,"PFI-1","InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N","InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N",0,1,0,71271629,"http://pubchem.ncbi.nlm.nih.gov/compound/71271629","chebi","PFI-1///1403764-72-6///2-Methoxy-N-(3-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinazolin-6-Yl)benzenesulfonamide///CHEMBL2179387///QCR-192///HY-16586///PFI 1///GTPL7523///SCHEMBL14721611///AOB2223///SYN1223///SYN3009///4e96///BDBM50399434///ZINC86003193///AKOS024458163///CS-1362///AK474025///BC600344///DA-45320///HE226119///PFI-1 (PF-6405761)///AB0095631///KB-145941///FT-0696776///PF-6405761///Y1244///PF-06405761///W-5960///S1216,PF-06405761,///2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzene-1-sulfonamide///2-Methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfon amide///2-?METHOXY-?N-?(3-?METHYL-?2-?OXO-?1,?2,?3,?4-?TETRAHYDROQUINAZOLIN-?6-?YL)BENZENESULFONAMIDE",null,118774,"CHEBI:95079","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:95079","The 3H-tautomer of purine.///The 1H-tautomer of purine.///The 7H-tautomer of purine.///The 9H-tautomer of purine.","C16H17N3O4S","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",347.093977,"PFI-1","InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N","InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N",0,1,0,71271629,"http://pubchem.ncbi.nlm.nih.gov/compound/71271629","chebi","PFI-1///1403764-72-6///2-Methoxy-N-(3-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinazolin-6-Yl)benzenesulfonamide///CHEMBL2179387///QCR-192///HY-16586///PFI 1///GTPL7523///SCHEMBL14721611///AOB2223///SYN1223///SYN3009///4e96///BDBM50399434///ZINC86003193///AKOS024458163///CS-1362///AK474025///BC600344///DA-45320///HE226119///PFI-1 (PF-6405761)///AB0095631///KB-145941///FT-0696776///PF-6405761///Y1244///PF-06405761///W-5960///S1216,PF-06405761,///2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzene-1-sulfonamide///2-Methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfon amide///2-?METHOXY-?N-?(3-?METHYL-?2-?OXO-?1,?2,?3,?4-?TETRAHYDROQUINAZOLIN-?6-?YL)BENZENESULFONAMIDE",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 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purine.","C17H18ClN3O3","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",347.1036691,"MLS000417134","InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N","InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N",0,1,0,4780145,"http://pubchem.ncbi.nlm.nih.gov/compound/4780145","chebi","MLS000417134///SMR000264366///T5343767///1-(2-chloro-4-nitrophenyl)-4-(2-methoxyphenyl)piperazine///ZINC05637897///AC1NGUE6///CHEMBL1516552///BDBM79697///cid_4780145///HMS2583J09///ZINC5637897///MCULE-4132128760///AB00551983-02///1-(2-chloro-4-nitro-phenyl)-4-(2-methoxyphenyl)piperazine///1-(2-chloranyl-4-nitro-phenyl)-4-(2-methoxyphenyl)piperazine",null,4438,"CHEBI:104889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:104889","The 3H-tautomer of purine.///The 1H-tautomer of purine.///The 7H-tautomer of purine.///The 9H-tautomer of purine.","C17H18ClN3O3","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",347.1036691,"MLS000417134","InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N","InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N",0,1,0,4780145,"http://pubchem.ncbi.nlm.nih.gov/compound/4780145","chebi","MLS000417134///SMR000264366///T5343767///1-(2-chloro-4-nitrophenyl)-4-(2-methoxyphenyl)piperazine///ZINC05637897///AC1NGUE6///CHEMBL1516552///BDBM79697///cid_4780145///HMS2583J09///ZINC5637897///MCULE-4132128760///AB00551983-02///1-(2-chloro-4-nitro-phenyl)-4-(2-methoxyphenyl)piperazine///1-(2-chloranyl-4-nitro-phenyl)-4-(2-methoxyphenyl)piperazine",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MEACCDYDYGCTLV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.005036129,"MEACCDYDYGCTLV-UHFFFAOYSA-N",73272,"CHEBI:107172","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:107172","No description","C17H18ClN3O3",{"$nulls":3},"InChI=1S/C17H18ClN3O3/c1-12(22)20-6-8-21(9-7-20)15-5-4-13(11-14(15)18)19-17(23)16-3-2-10-24-16/h2-5,10-11H,6-9H2,1H3,(H,19,23)","MEACCDYDYGCTLV-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",347.1036691,"ZINC04865964","InChI=1S/C17H18ClN3O3/c1-12(22)20-6-8-21(9-7-20)15-5-4-13(11-14(15)18)19-17(23)16-3-2-10-24-16/h2-5,10-11H,6-9H2,1H3,(H,19,23)","MEACCDYDYGCTLV-UHFFFAOYSA-N","InChI=1S/C17H18ClN3O3/c1-12(22)20-6-8-21(9-7-20)15-5-4-13(11-14(15)18)19-17(23)16-3-2-10-24-16/h2-5,10-11H,6-9H2,1H3,(H,19,23)","MEACCDYDYGCTLV-UHFFFAOYSA-N",0,1,0,2993823,"http://pubchem.ncbi.nlm.nih.gov/compound/2993823","chebi","ZINC04865964///AC1MGZ0Y///Ambcb9010026///MLS001162572///CHEMBL1310489///HMS2985A03///ZINC4865964///AKOS004006258///MCULE-1150843812///SMR000670390///N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]furan-2-carboxamide",null,73272,"CHEBI:107172","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:107172","No description","C17H18ClN3O3",{"$nulls":3},"InChI=1S/C17H18ClN3O3/c1-12(22)20-6-8-21(9-7-20)15-5-4-13(11-14(15)18)19-17(23)16-3-2-10-24-16/h2-5,10-11H,6-9H2,1H3,(H,19,23)","MEACCDYDYGCTLV-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",347.1036691,"ZINC04865964","InChI=1S/C17H18ClN3O3/c1-12(22)20-6-8-21(9-7-20)15-5-4-13(11-14(15)18)19-17(23)16-3-2-10-24-16/h2-5,10-11H,6-9H2,1H3,(H,19,23)","MEACCDYDYGCTLV-UHFFFAOYSA-N","InChI=1S/C17H18ClN3O3/c1-12(22)20-6-8-21(9-7-20)15-5-4-13(11-14(15)18)19-17(23)16-3-2-10-24-16/h2-5,10-11H,6-9H2,1H3,(H,19,23)","MEACCDYDYGCTLV-UHFFFAOYSA-N",0,1,0,2993823,"http://pubchem.ncbi.nlm.nih.gov/compound/2993823","chebi","ZINC04865964///AC1MGZ0Y///Ambcb9010026///MLS001162572///CHEMBL1310489///HMS2985A03///ZINC4865964///AKOS004006258///MCULE-1150843812///SMR000670390///N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]furan-2-carboxamide",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 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description","C14H21NO7S",{"$nulls":3},"InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1","OHPVYKXTRACOSQ-ZJUUUORDSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},347.103873,"Untitled","InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3","OHPVYKXTRACOSQ-UHFFFAOYSA-N","InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1","OHPVYKXTRACOSQ-ZJUUUORDSA-N",0,0,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,167579,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","No description","C14H21NO7S",{"$nulls":3},"InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1","OHPVYKXTRACOSQ-ZJUUUORDSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},347.103873,"Untitled","InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3","OHPVYKXTRACOSQ-UHFFFAOYSA-N","InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1","OHPVYKXTRACOSQ-ZJUUUORDSA-N",0,0,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OCMMFDANPMLYGR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0128,"d":"1.28E-02"},"OCMMFDANPMLYGR-UHFFFAOYSA-N",85845,"CHEBI:105963","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:105963","A hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine.","C15H17N5O3S",{"$nulls":3},"InChI=1S/C15H17N5O3S/c1-6(16-14(23)17-15-19-18-7(2)24-15)20-12(21)10-8-3-4-9(5-8)11(10)13(20)22/h3-4,6,8-11H,5H2,1-2H3,(H2,16,17,19,23)","OCMMFDANPMLYGR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",null,null,"CPD0-1378",347.1052104,"N-[1-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)ethyl]-N'-(5-methyl-1,3,4-thiadiazol-2-yl)urea","InChI=1S/C15H17N5O3S/c1-6(16-14(23)17-15-19-18-7(2)24-15)20-12(21)10-8-3-4-9(5-8)11(10)13(20)22/h3-4,6,8-11H,5H2,1-2H3,(H2,16,17,19,23)","OCMMFDANPMLYGR-UHFFFAOYSA-N","InChI=1S/C15H17N5O3S/c1-6(16-14(23)17-15-19-18-7(2)24-15)20-12(21)10-8-3-4-9(5-8)11(10)13(20)22/h3-4,6,8-11H,5H2,1-2H3,(H2,16,17,19,23)","OCMMFDANPMLYGR-UHFFFAOYSA-N",0,1,0,3243134,"http://pubchem.ncbi.nlm.nih.gov/compound/3243134","chebi","N-[1-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)ethyl]-N'-(5-methyl-1,3,4-thiadiazol-2-yl)urea///SMR000020023///AC1MMR63///MLS000085285///MLS002585378///CHEMBL1719025///HMS2182L23///HMS3087O16///AKOS001679792///AKOS002981772///AKOS022190564///MCULE-3751930001///SMR000743905",null,85845,"CHEBI:105963","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:105963","A hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine.","C15H17N5O3S",{"$nulls":3},"InChI=1S/C15H17N5O3S/c1-6(16-14(23)17-15-19-18-7(2)24-15)20-12(21)10-8-3-4-9(5-8)11(10)13(20)22/h3-4,6,8-11H,5H2,1-2H3,(H2,16,17,19,23)","OCMMFDANPMLYGR-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",null,null,"CPD0-1378",347.1052104,"N-[1-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)ethyl]-N'-(5-methyl-1,3,4-thiadiazol-2-yl)urea","InChI=1S/C15H17N5O3S/c1-6(16-14(23)17-15-19-18-7(2)24-15)20-12(21)10-8-3-4-9(5-8)11(10)13(20)22/h3-4,6,8-11H,5H2,1-2H3,(H2,16,17,19,23)","OCMMFDANPMLYGR-UHFFFAOYSA-N","InChI=1S/C15H17N5O3S/c1-6(16-14(23)17-15-19-18-7(2)24-15)20-12(21)10-8-3-4-9(5-8)11(10)13(20)22/h3-4,6,8-11H,5H2,1-2H3,(H2,16,17,19,23)","OCMMFDANPMLYGR-UHFFFAOYSA-N",0,1,0,3243134,"http://pubchem.ncbi.nlm.nih.gov/compound/3243134","chebi","N-[1-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)ethyl]-N'-(5-methyl-1,3,4-thiadiazol-2-yl)urea///SMR000020023///AC1MMR63///MLS000085285///MLS002585378///CHEMBL1719025///HMS2182L23///HMS3087O16///AKOS001679792///AKOS002981772///AKOS022190564///MCULE-3751930001///SMR000743905",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DAEMVYJRGKQQES-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0111,"d":"1.11E-02"},"DAEMVYJRGKQQES-UHFFFAOYSA-N",20023,"CHEBI:121538","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:121538","A hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine.","C15H17N5O3S",{"$nulls":3},"InChI=1S/C15H17N5O3S/c1-9(11-12(21)19(2)15(23)20(3)13(11)22)17-18-14(24)16-10-7-5-4-6-8-10/h4-8,17H,1-3H3,(H2,16,18,24)","DAEMVYJRGKQQES-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1378",347.1052104,"AC1NYG01","InChI=1S/C15H17N5O3S/c1-9(11-12(21)19(2)15(23)20(3)13(11)22)17-18-14(24)16-10-7-5-4-6-8-10/h4-8,17H,1-3H3,(H2,16,18,24)","DAEMVYJRGKQQES-UHFFFAOYSA-N","InChI=1S/C15H17N5O3S/c1-9(11-12(21)19(2)15(23)20(3)13(11)22)17-18-14(24)16-10-7-5-4-6-8-10/h4-8,17H,1-3H3,(H2,16,18,24)","DAEMVYJRGKQQES-UHFFFAOYSA-N",0,1,0,5879270,"http://pubchem.ncbi.nlm.nih.gov/compound/5879270","chebi","AC1NYG01///MLS000332501///CHEMBL1600352///STOCK6S-08985///HMS2609E19///ZINC8684816///STK724713///ZINC08684816///AKOS005528802///MCULE-9789681103///SMR000221803///1-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylamino]-3-phenylthiourea///2-[1-(1,3-dimethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)ethyl]-N-phenylhydrazinecarbothioamide",null,20023,"CHEBI:121538","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:121538","A hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine.","C15H17N5O3S",{"$nulls":3},"InChI=1S/C15H17N5O3S/c1-9(11-12(21)19(2)15(23)20(3)13(11)22)17-18-14(24)16-10-7-5-4-6-8-10/h4-8,17H,1-3H3,(H2,16,18,24)","DAEMVYJRGKQQES-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1378",347.1052104,"AC1NYG01","InChI=1S/C15H17N5O3S/c1-9(11-12(21)19(2)15(23)20(3)13(11)22)17-18-14(24)16-10-7-5-4-6-8-10/h4-8,17H,1-3H3,(H2,16,18,24)","DAEMVYJRGKQQES-UHFFFAOYSA-N","InChI=1S/C15H17N5O3S/c1-9(11-12(21)19(2)15(23)20(3)13(11)22)17-18-14(24)16-10-7-5-4-6-8-10/h4-8,17H,1-3H3,(H2,16,18,24)","DAEMVYJRGKQQES-UHFFFAOYSA-N",0,1,0,5879270,"http://pubchem.ncbi.nlm.nih.gov/compound/5879270","chebi","AC1NYG01///MLS000332501///CHEMBL1600352///STOCK6S-08985///HMS2609E19///ZINC8684816///STK724713///ZINC08684816///AKOS005528802///MCULE-9789681103///SMR000221803///1-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylamino]-3-phenylthiourea///2-[1-(1,3-dimethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)ethyl]-N-phenylhydrazinecarbothioamide",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MBDKMTNWROYAPG-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00258249,"MBDKMTNWROYAPG-UHFFFAOYSA-N",72581,"CHEBI:121634","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:121634","No description","C20H17N3OS",{"$nulls":3},"InChI=1S/C20H17N3OS/c1-14-6-5-9-18(21-14)22-20(25)23-19(24)17-12-10-16(11-13-17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,21,22,23,24,25)","MBDKMTNWROYAPG-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",347.1092332,"AG-670/40735434","InChI=1S/C20H17N3OS/c1-14-6-5-9-18(21-14)22-20(25)23-19(24)17-12-10-16(11-13-17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,21,22,23,24,25)","MBDKMTNWROYAPG-UHFFFAOYSA-N","InChI=1S/C20H17N3OS/c1-14-6-5-9-18(21-14)22-20(25)23-19(24)17-12-10-16(11-13-17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,21,22,23,24,25)","MBDKMTNWROYAPG-UHFFFAOYSA-N",0,1,0,823816,"http://pubchem.ncbi.nlm.nih.gov/compound/823816","chebi","AG-670/40735434///ZINC00342027///AC1LGMCC///Oprea1_112799///MLS001219606///CHEMBL1585980///HMS2894D10///ZINC342027///AKOS000592826///MCULE-5461564550///SMR000611773///N-[(6-methylpyridin-2-yl)carbamothioyl]-4-phenylbenzamide///1-(Biphenyl-4-carbonyl)-3-(6-methyl-pyridin-2-yl)-thiourea///4-[({[(6-methylpyridin-2-yl)amino]carbothioyl}amino)carbonyl]-1,1'-biphenyl",null,72581,"CHEBI:121634","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:121634","No 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2179006///GA-10832///AI3-62694///N-Cyclopropylmethyl-N-n-propyl-4-trifluoromethyl-2,6-dinitroaniline///N-Cyclopropylmethyl-2,6-dinitro-N-propyl-4-trifluoromethylaniline///N-(Cyclopropylmethyl)-2,6-dinitro-n-propyl-4-(trifluoromethyl)aniline///N-(Cyclopropylmethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)benzenamine///N-(Cyclopropylmethyl)-alpha,alpha,alpha-trifluoro-2,6-dinitro-N-propyl-p-toluidine///p-Toluidine, N-(cyclopropylmethyl)-.alpha.,.alpha.,.alpha.-trifluoro-2,6-dinitro-N-propyl-///p-Toluidine, N-(cyclopropylmethyl)-2,6-dinitro-N-propyl-alpha,alpha,alpha-trifluoro-///p-Toluidine, N-(cyclopropylmethyl)-alpha,alpha,alpha-trifluoro-2,6-dinitro-N-propyl-///AC1L1PQK///DSSTox_CID_24559///DSSTox_RID_80312///DSSTox_GSID_44559///SCHEMBL54045///UNII-36W2L722UX///45633_RIEDEL///CHEMBL1256764///45633_FLUKA///ITVQAKZNYJEWKS-UHFFFAOYSA-N///36W2L722UX///ZINC5315716///Tox21_301566///ER 5461///NCGC00255881-01///CG-10832///OR069286///OR250245///CAS-26399-36-0///LS-154347///C19065///11096-25-6///12676-46-9///52002-14-9",null,51259,"CHEBI:82191","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82191","No description","C14H16F3N3O4",{"$nulls":3},"InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3","ITVQAKZNYJEWKS-UHFFFAOYSA-N",null,"C19065","http://www.genome.jp/dbget-bin/www_bget?C19065",{"$nulls":3},347.1092907,"PROFLURALIN","InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3","ITVQAKZNYJEWKS-UHFFFAOYSA-N","InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3","ITVQAKZNYJEWKS-UHFFFAOYSA-N",0,1,0,33500,"http://pubchem.ncbi.nlm.nih.gov/compound/33500","chebi///wikidata","PROFLURALIN///Profluraline///Pregard///Tolban///26399-36-0///Caswell No. 271BB///CGA 10832///SGA 10832///Profluraline 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N-(cyclopropylmethyl)-alpha,alpha,alpha-trifluoro-2,6-dinitro-N-propyl-///AC1L1PQK///DSSTox_CID_24559///DSSTox_RID_80312///DSSTox_GSID_44559///SCHEMBL54045///UNII-36W2L722UX///45633_RIEDEL///CHEMBL1256764///45633_FLUKA///ITVQAKZNYJEWKS-UHFFFAOYSA-N///36W2L722UX///ZINC5315716///Tox21_301566///ER 5461///NCGC00255881-01///CG-10832///OR069286///OR250245///CAS-26399-36-0///LS-154347///C19065///11096-25-6///12676-46-9///52002-14-9",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H18FN3O2S","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C17H18FN3O2S/c1-20(2)9-5-10-21(16(22)13-7-4-11-23-13)17-19-15-12(18)6-3-8-14(15)24-17/h3-4,6-8,11H,5,9-10H2,1-2H3","CJOWVGDYVAIVBQ-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",347.110376,"F2019-1305","InChI=1S/C17H18FN3O2S/c1-20(2)9-5-10-21(16(22)13-7-4-11-23-13)17-19-15-12(18)6-3-8-14(15)24-17/h3-4,6-8,11H,5,9-10H2,1-2H3","CJOWVGDYVAIVBQ-UHFFFAOYSA-N","InChI=1S/C17H18FN3O2S/c1-20(2)9-5-10-21(16(22)13-7-4-11-23-13)17-19-15-12(18)6-3-8-14(15)24-17/h3-4,6-8,11H,5,9-10H2,1-2H3","CJOWVGDYVAIVBQ-UHFFFAOYSA-N",0,1,0,7208855,"http://pubchem.ncbi.nlm.nih.gov/compound/7208855","chebi","F2019-1305///AC1OHCD3///CHEMBL1623408///ZINC4359762///AKOS001906623///CCG-168518///MCULE-7223973203///N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)furan-2-carboxamide",null,16024,"CHEBI:103914","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:103914","No 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oxide.","C16H14N2O4S","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C16H14N2O4S/c1-22-16(19)12-5-8-15-17-14(10-18(15)9-12)11-3-6-13(7-4-11)23(2,20)21/h3-10H,1-2H3","HRYONIHVKTWMKB-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",330.0674279,"methyl 2-[4-(methylsulfonyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate","InChI=1S/C16H14N2O4S/c1-22-16(19)12-5-8-15-17-14(10-18(15)9-12)11-3-6-13(7-4-11)23(2,20)21/h3-10H,1-2H3","HRYONIHVKTWMKB-UHFFFAOYSA-N","InChI=1S/C16H14N2O4S/c1-22-16(19)12-5-8-15-17-14(10-18(15)9-12)11-3-6-13(7-4-11)23(2,20)21/h3-10H,1-2H3","HRYONIHVKTWMKB-UHFFFAOYSA-N",0,1,0,1482203,"http://pubchem.ncbi.nlm.nih.gov/compound/1482203","chebi","methyl 2-[4-(methylsulfonyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate///6X-0864///ZINC01395474///AC1LS4H6///MLS000720769///SCHEMBL2128760///CHEMBL1489710///HMS2733A24///ZINC1395474///AKOS005099527///MCULE-8416705548///SMR000336761///methyl 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U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,169473,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","No description","C12H14N2O9","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C12H14N2O9/c15-3-1-2-14(12(21)13-3)10-6(18)8-7(23-10)4(16)5(17)9(22-8)11(19)20/h1-2,4-10,16-18H,(H,19,20)(H,13,15,21)","AASHGHDGOQHZOR-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",330.06993,"Untitled","InChI=1S/C12H14N2O9/c15-3-1-2-14(12(21)13-3)10-6(18)8-7(23-10)4(16)5(17)9(22-8)11(19)20/h1-2,4-10,16-18H,(H,19,20)(H,13,15,21)","AASHGHDGOQHZOR-UHFFFAOYSA-N","InChI=1S/C12H14N2O9/c15-3-1-2-14(12(21)13-3)10-6(18)8-7(23-10)4(16)5(17)9(22-8)11(19)20/h1-2,4-10,16-18H,(H,19,20)(H,13,15,21)","AASHGHDGOQHZOR-UHFFFAOYSA-N",0,0,0,7410,"http://pubchem.ncbi.nlm.nih.gov/compound/7410","chebi///wikidata///metacyc///hmdb","ACETOPHENONE///1-Phenylethanone///Methyl phenyl ketone///98-86-2///Acetylbenzene///Ethanone, 1-phenyl-///Phenyl methyl ketone///Acetophenon///Hypnone///Benzoyl methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QULKGELYPOJSLP-WCABBAIRSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00129,"d":"1.29E-03"},"QULKGELYPOJSLP-WCABBAIRSA-N",103278,"CHEBI:51207","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51207","A penicillin where the side-chain N-acyl group is specified as allylmercaptoacetyl. Antibiotic isolated from Penicillium chrysogenum.","C13H18N2O4S2","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1","QULKGELYPOJSLP-WCABBAIRSA-N",null,"C17405","http://www.genome.jp/dbget-bin/www_bget?C17405",null,null,"CPD-13773",330.0707991,"ALMECILLIN","InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)","QULKGELYPOJSLP-UHFFFAOYSA-N","InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1","QULKGELYPOJSLP-WCABBAIRSA-N",0,1,0,71365,"http://pubchem.ncbi.nlm.nih.gov/compound/71365","chebi","ALMECILLIN///Penicillin O///Penicillin AT///Allylthiomethylpenicillin///Almecilline///Almecillinum///Almecilina///Allylmercaptomethylpenicillin///Allylmercaptomethylpenicillinic acid///Almezillin///Cer-O-Cillin///Almecillin [INN]///Almecillina [DCIT]///CHEBI:51207///87-09-2///Almecilina [INN-Spanish]///Almecilline [INN-French]///Almecillinum [INN-Latin]///UNII-6246WH0S1O///BRN 0044307///(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(prop-2-en-1-ylsulfanyl)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid///(2S,5R,6R)-6-{[(allylsulfanyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid///6beta-[(prop-2-en-1-ylsulfanyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid///(2S,5R,6R)-6-(2-(Allylthio)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carbonsaeure///3,3-Dimethyl-7-oxo-6-(((2-propenylthio)acetyl)amino)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid///4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(((2-propenylthio)acetyl)amino)-///6-(2-(Allylthio)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid///Almecillina///Epitope ID:140784///AC1L2G0T///SCHEMBL34108///CHEMBL2105909///CTK3E8703///C13H18N2O4S2///6246WH0S1O///ZINC4214768///HE399387///LS-149859///C17405///(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-prop-2-enylsulfanylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid///4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[[2-(2-propenylthio)acetyl]amino]-, (2S,5R,6R)-",null,103278,"CHEBI:51207","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51207","A penicillin where the side-chain N-acyl group is specified as allylmercaptoacetyl. Antibiotic isolated from Penicillium chrysogenum.","C13H18N2O4S2","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1","QULKGELYPOJSLP-WCABBAIRSA-N",null,"C17405","http://www.genome.jp/dbget-bin/www_bget?C17405",null,null,"CPD-13773",330.0707991,"ALMECILLIN","InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)","QULKGELYPOJSLP-UHFFFAOYSA-N","InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1","QULKGELYPOJSLP-WCABBAIRSA-N",0,1,0,71365,"http://pubchem.ncbi.nlm.nih.gov/compound/71365","chebi","ALMECILLIN///Penicillin O///Penicillin AT///Allylthiomethylpenicillin///Almecilline///Almecillinum///Almecilina///Allylmercaptomethylpenicillin///Allylmercaptomethylpenicillinic acid///Almezillin///Cer-O-Cillin///Almecillin [INN]///Almecillina [DCIT]///CHEBI:51207///87-09-2///Almecilina [INN-Spanish]///Almecilline [INN-French]///Almecillinum [INN-Latin]///UNII-6246WH0S1O///BRN 0044307///(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(prop-2-en-1-ylsulfanyl)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid///(2S,5R,6R)-6-{[(allylsulfanyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid///6beta-[(prop-2-en-1-ylsulfanyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid///(2S,5R,6R)-6-(2-(Allylthio)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carbonsaeure///3,3-Dimethyl-7-oxo-6-(((2-propenylthio)acetyl)amino)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid///4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(((2-propenylthio)acetyl)amino)-///6-(2-(Allylthio)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid///Almecillina///Epitope ID:140784///AC1L2G0T///SCHEMBL34108///CHEMBL2105909///CTK3E8703///C13H18N2O4S2///6246WH0S1O///ZINC4214768///HE399387///LS-149859///C17405///(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-prop-2-enylsulfanylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid///4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[[2-(2-propenylthio)acetyl]amino]-, (2S,5R,6R)-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QULKGELYPOJSLP-RFSSFMFUSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00129,"d":"1.29E-03"},"QULKGELYPOJSLP-RFSSFMFUSA-N",164594,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","No description","C13H18N2O4S2","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9?,11-/m1/s1","QULKGELYPOJSLP-RFSSFMFUSA-N",{"$nulls":5},"CPD-13773",330.0707991,"Untitled","InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)","QULKGELYPOJSLP-UHFFFAOYSA-N","InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9?,11-/m1/s1","QULKGELYPOJSLP-RFSSFMFUSA-N",0,0,0,114946,"http://pubchem.ncbi.nlm.nih.gov/compound/114946","chebi///metacyc","(S)-Styrene oxide///20780-54-5///(S)-2-Phenyloxirane///S-Phenyloxirane///(2S)-2-phenyloxirane///S-(Epoxyethyl)benzene///(S)-(+)-Styrene oxide///(S)-Phenyloxirane///(S)-Phenylethylene oxide///(S)-(-)-Styrene oxide///CCRIS 4094///Benzene, (epoxyethyl)-, (S)-///(S)-phenyl oxirane///PubChem5835///AC1Q1IEA///(S)-(-)-Phenyloxirane///AC1Q70HB///SCHEMBL987488///UNII-AV5P894C84///540102_ALDRICH///AC1L3G95///Jsp004262///CHEBI:51014///CTK1A1845///AWMVMTVKBNGEAK-MRVPVSSYSA-N///AV5P894C84///KST-1A0012///ZINC901249///ACT02387///ANW-24219///AR-1A7898///CP-526///ZINC00901249///AKOS016843180///RP08646///AK-79213///CJ-04532///HE000379///HE077741///KB-05667///LS-30066///LS-30067///ZB015255///AB0011440///ST2408316///TL8001718///C20782///K-6018///A814881///Q-200028///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-MRVPVSSYSA-N",null,164594,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","No description","C13H18N2O4S2","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9?,11-/m1/s1","QULKGELYPOJSLP-RFSSFMFUSA-N",{"$nulls":5},"CPD-13773",330.0707991,"Untitled","InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)","QULKGELYPOJSLP-UHFFFAOYSA-N","InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9?,11-/m1/s1","QULKGELYPOJSLP-RFSSFMFUSA-N",0,0,0,114946,"http://pubchem.ncbi.nlm.nih.gov/compound/114946","chebi///metacyc","(S)-Styrene oxide///20780-54-5///(S)-2-Phenyloxirane///S-Phenyloxirane///(2S)-2-phenyloxirane///S-(Epoxyethyl)benzene///(S)-(+)-Styrene oxide///(S)-Phenyloxirane///(S)-Phenylethylene oxide///(S)-(-)-Styrene oxide///CCRIS 4094///Benzene, (epoxyethyl)-, (S)-///(S)-phenyl oxirane///PubChem5835///AC1Q1IEA///(S)-(-)-Phenyloxirane///AC1Q70HB///SCHEMBL987488///UNII-AV5P894C84///540102_ALDRICH///AC1L3G95///Jsp004262///CHEBI:51014///CTK1A1845///AWMVMTVKBNGEAK-MRVPVSSYSA-N///AV5P894C84///KST-1A0012///ZINC901249///ACT02387///ANW-24219///AR-1A7898///CP-526///ZINC00901249///AKOS016843180///RP08646///AK-79213///CJ-04532///HE000379///HE077741///KB-05667///LS-30066///LS-30067///ZB015255///AB0011440///ST2408316///TL8001718///C20782///K-6018///A814881///Q-200028///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-MRVPVSSYSA-N",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZAKBPRIDLSBYQQ-VHSXEESVSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000277091,"ZAKBPRIDLSBYQQ-VHSXEESVSA-N",152001,"CHEBI:64961","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64961","A phosphatidylglycerol in which the phosphatidyl moiety has R-configuration and the glycerol moiety has S-configuration.","C10H19O10P","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C10H19O10P/c1-7(12)17-5-10(20-8(2)13)6-19-21(15,16)18-4-9(14)3-11/h9-11,14H,3-6H2,1-2H3,(H,15,16)/t9-,10+/m0/s1","ZAKBPRIDLSBYQQ-VHSXEESVSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758",null,null,"CPD-8773",330.0715834,"1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)","InChI=1S/C10H19O10P/c1-7(12)17-5-10(20-8(2)13)6-19-21(15,16)18-4-9(14)3-11/h9-11,14H,3-6H2,1-2H3,(H,15,16)","ZAKBPRIDLSBYQQ-UHFFFAOYSA-N","InChI=1S/C10H19O10P/c1-7(12)17-5-10(20-8(2)13)6-19-21(15,16)18-4-9(14)3-11/h9-11,14H,3-6H2,1-2H3,(H,15,16)/t9-,10+/m0/s1","ZAKBPRIDLSBYQQ-VHSXEESVSA-N",0,1,0,7725,"http://pubchem.ncbi.nlm.nih.gov/compound/7725","chebi","PG///phosphatidylglycerol",null,152001,"CHEBI:64961","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64961","A phosphatidylglycerol in which the phosphatidyl moiety has R-configuration and the glycerol moiety has S-configuration.","C10H19O10P","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C10H19O10P/c1-7(12)17-5-10(20-8(2)13)6-19-21(15,16)18-4-9(14)3-11/h9-11,14H,3-6H2,1-2H3,(H,15,16)/t9-,10+/m0/s1","ZAKBPRIDLSBYQQ-VHSXEESVSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758",null,null,"CPD-8773",330.0715834,"1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)","InChI=1S/C10H19O10P/c1-7(12)17-5-10(20-8(2)13)6-19-21(15,16)18-4-9(14)3-11/h9-11,14H,3-6H2,1-2H3,(H,15,16)","ZAKBPRIDLSBYQQ-UHFFFAOYSA-N","InChI=1S/C10H19O10P/c1-7(12)17-5-10(20-8(2)13)6-19-21(15,16)18-4-9(14)3-11/h9-11,14H,3-6H2,1-2H3,(H,15,16)/t9-,10+/m0/s1","ZAKBPRIDLSBYQQ-VHSXEESVSA-N",0,1,0,7725,"http://pubchem.ncbi.nlm.nih.gov/compound/7725","chebi","PG///phosphatidylglycerol",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UQNDTCXLDRQEEY-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.49E-5,"d":"5.49E-05"},"UQNDTCXLDRQEEY-UHFFFAOYSA-N",123409,"CHEBI:28617","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28617","A tolualdehyde compound with the methyl substituent at the 4-position.","C17H14O7","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)14(20)12-10(18)7-11(23-2)13(19)17(12)24-16/h3-7,18-19,21H,1-2H3","UQNDTCXLDRQEEY-UHFFFAOYSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758","LMPK12113158","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113158","CPD-8773",330.0739528,"3,5,8-Trihydroxy-7,4'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)14(20)12-10(18)7-11(23-2)13(19)17(12)24-16/h3-7,18-19,21H,1-2H3","UQNDTCXLDRQEEY-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)14(20)12-10(18)7-11(23-2)13(19)17(12)24-16/h3-7,18-19,21H,1-2H3","UQNDTCXLDRQEEY-UHFFFAOYSA-N",0,1,0,5488504,"http://pubchem.ncbi.nlm.nih.gov/compound/5488504","lipidmaps","3,5,8-Trihydroxy-7,4'-dimethoxyflavone///Herbacetin 7,4'-dimethyl ether///3,5,8-Trihydroxy-4',7-dimethoxyflavone///70703-48-9///THDMF///AC1NUQL5///CTK5D2854///LMPK12113158///HE193225///3,5,8-trihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one///4H-1-Benzopyran-4-one, 3,5,8-trihydroxy-7-methoxy-2-(4-methoxyphenyl)-///4H-1-Benzopyran-4-one,3,5,8-trihydroxy-7-methoxy-2-(4-methoxyphenyl)-",null,123409,"CHEBI:28617","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28617","A tolualdehyde compound with the methyl substituent at the 4-position.","C17H14O7","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)14(20)12-10(18)7-11(23-2)13(19)17(12)24-16/h3-7,18-19,21H,1-2H3","UQNDTCXLDRQEEY-UHFFFAOYSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758","LMPK12113158","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113158","CPD-8773",330.0739528,"3,5,8-Trihydroxy-7,4'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)14(20)12-10(18)7-11(23-2)13(19)17(12)24-16/h3-7,18-19,21H,1-2H3","UQNDTCXLDRQEEY-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)14(20)12-10(18)7-11(23-2)13(19)17(12)24-16/h3-7,18-19,21H,1-2H3","UQNDTCXLDRQEEY-UHFFFAOYSA-N",0,1,0,5488504,"http://pubchem.ncbi.nlm.nih.gov/compound/5488504","lipidmaps","3,5,8-Trihydroxy-7,4'-dimethoxyflavone///Herbacetin 7,4'-dimethyl ether///3,5,8-Trihydroxy-4',7-dimethoxyflavone///70703-48-9///THDMF///AC1NUQL5///CTK5D2854///LMPK12113158///HE193225///3,5,8-trihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one///4H-1-Benzopyran-4-one, 3,5,8-trihydroxy-7-methoxy-2-(4-methoxyphenyl)-///4H-1-Benzopyran-4-one,3,5,8-trihydroxy-7-methoxy-2-(4-methoxyphenyl)-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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ethyl.","C17H14O7","HMDB38997","http://www.hmdb.ca/metabolites/HMDB38997",null,"InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","WRZOUWHPDDOJNR-UHFFFAOYSA-N",{"$nulls":3},"LMPK12050402","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050402","CPD-10434",330.0739528,"Iristectorigenin A","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","WRZOUWHPDDOJNR-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","WRZOUWHPDDOJNR-UHFFFAOYSA-N",0,1,0,5488781,"http://pubchem.ncbi.nlm.nih.gov/compound/5488781","lipidmaps","Iristectorigenin A///Iristectorigenin///3',5,7-Trihydroxy-4',6-dimethoxyisoflavone///5,7,3'-Trihydroxy-6,4'-dimethoxyisoflavone///4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-///86849-77-6///5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one///AC1NUQVE///IRISTECTORIGENINA///Iristectorigenin (9CI)///CHEMBL486825///SCHEMBL6337637///LMPK12050402///HE205117///LS-39596///5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one///4H-1-BENZOPYRAN-4-ONE,5,7-DIHYDROXY-3-(3-HYDROXY-4-METHOXYPHENYL)-6-METHOXY-///37744-62-0",null,136742,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C17H14O7","HMDB38997","http://www.hmdb.ca/metabolites/HMDB38997",null,"InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","WRZOUWHPDDOJNR-UHFFFAOYSA-N",{"$nulls":3},"LMPK12050402","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050402","CPD-10434",330.0739528,"Iristectorigenin A","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","WRZOUWHPDDOJNR-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","WRZOUWHPDDOJNR-UHFFFAOYSA-N",0,1,0,5488781,"http://pubchem.ncbi.nlm.nih.gov/compound/5488781","lipidmaps","Iristectorigenin A///Iristectorigenin///3',5,7-Trihydroxy-4',6-dimethoxyisoflavone///5,7,3'-Trihydroxy-6,4'-dimethoxyisoflavone///4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-///86849-77-6///5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one///AC1NUQVE///IRISTECTORIGENINA///Iristectorigenin (9CI)///CHEMBL486825///SCHEMBL6337637///LMPK12050402///HE205117///LS-39596///5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one///4H-1-BENZOPYRAN-4-ONE,5,7-DIHYDROXY-3-(3-HYDROXY-4-METHOXYPHENYL)-6-METHOXY-///37744-62-0",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-8(18)5-3-4-6-9-14(20)12-10(19)7-11(24-2)16(22)13(12)17(23)15(9)21/h3-7,19,21-22H,1-2H3/b5-3+,6-4+","WMMKNWNNIQPPJX-GGWOSOGESA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-8(18)5-3-4-6-9-14(20)12-10(19)7-11(24-2)16(22)13(12)17(23)15(9)21/h3-7,19,21-22H,1-2H3","WMMKNWNNIQPPJX-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-8(18)5-3-4-6-9-14(20)12-10(19)7-11(24-2)16(22)13(12)17(23)15(9)21/h3-7,19,21-22H,1-2H3/b5-3+,6-4+","WMMKNWNNIQPPJX-GGWOSOGESA-N",0,0,0,138213,"http://pubchem.ncbi.nlm.nih.gov/compound/138213","chebi","1-Phenylethenol///4383-15-7///1-Phenylethene-1-ol///AC1L3CBP///SCHEMBL464697///Benzenemethanol,alpha-methylene-///CHEBI:38961///CTK1D7366///ZINC100076746///BENZENEMETHANOL, ALPHA-METHYLENE-///OR270955",null,182607,"CHEBI:38961","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38961","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-8(18)5-3-4-6-9-14(20)12-10(19)7-11(24-2)16(22)13(12)17(23)15(9)21/h3-7,19,21-22H,1-2H3/b5-3+,6-4+","WMMKNWNNIQPPJX-GGWOSOGESA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-8(18)5-3-4-6-9-14(20)12-10(19)7-11(24-2)16(22)13(12)17(23)15(9)21/h3-7,19,21-22H,1-2H3","WMMKNWNNIQPPJX-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-8(18)5-3-4-6-9-14(20)12-10(19)7-11(24-2)16(22)13(12)17(23)15(9)21/h3-7,19,21-22H,1-2H3/b5-3+,6-4+","WMMKNWNNIQPPJX-GGWOSOGESA-N",0,0,0,138213,"http://pubchem.ncbi.nlm.nih.gov/compound/138213","chebi","1-Phenylethenol///4383-15-7///1-Phenylethene-1-ol///AC1L3CBP///SCHEMBL464697///Benzenemethanol,alpha-methylene-///CHEBI:38961///CTK1D7366///ZINC100076746///BENZENEMETHANOL, ALPHA-METHYLENE-///OR270955",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},330.0739528,"Bisdechlorogeodin","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N",0,1,0,168966,"http://pubchem.ncbi.nlm.nih.gov/compound/168966","chebi","Bisdechlorogeodin///Bis-dechlorogeodin///CHEBI:22899///3209-31-2///Spiro(benzofuran-2(3H),1'-(2,5)cyclohexadiene)-2'-carboxylic acid, 4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-, methyl ester///4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-spiro(benzofuran-2(3H),1'-(2,5)cyclohexadiene)-2'-carboxylic acid methyl ester///methyl 4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate///Dechlorogeodin///AmbotzLS-1102///AC1Q5YMA///AC1L52VU///CHEMBL512514///59092-96-5///AR-1L5480///C3368-A///HE062475///HE334875///methyl 4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate///methyl 4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylatato///METHYL 4-HYDROXY-6'-METHOXY-6-METHYL-3,4'-DIOXOSPIRO[1-BENZOFURAN-2,1'-CYCLOHEXANE]-2',5'-DIENE-2'-CARBOXYLATE",null,53433,"CHEBI:22899","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:22899","An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .///A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara .","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},330.0739528,"Bisdechlorogeodin","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N",0,1,0,168966,"http://pubchem.ncbi.nlm.nih.gov/compound/168966","chebi","Bisdechlorogeodin///Bis-dechlorogeodin///CHEBI:22899///3209-31-2///Spiro(benzofuran-2(3H),1'-(2,5)cyclohexadiene)-2'-carboxylic acid, 4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-, methyl ester///4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-spiro(benzofuran-2(3H),1'-(2,5)cyclohexadiene)-2'-carboxylic acid methyl ester///methyl 4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate///Dechlorogeodin///AmbotzLS-1102///AC1Q5YMA///AC1L52VU///CHEMBL512514///59092-96-5///AR-1L5480///C3368-A///HE062475///HE334875///methyl 4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate///methyl 4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylatato///METHYL 4-HYDROXY-6'-METHOXY-6-METHYL-3,4'-DIOXOSPIRO[1-BENZOFURAN-2,1'-CYCLOHEXANE]-2',5'-DIENE-2'-CARBOXYLATE",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JLFOFYBNCNKHOL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.41e-05,"d":"4.41E-05"},"JLFOFYBNCNKHOL-UHFFFAOYSA-N",55582,"CHEBI:27434","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27434","A tolualdehyde compound with the methyl substituent at the 2-position.","C17H14O7","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)17-16(21)15(20)12-10(24-17)7-11(23-2)13(18)14(12)19/h3-7,18-19,21H,1-2H3","JLFOFYBNCNKHOL-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12112872","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112872",null,330.0739528,"3,5,6-Trihydroxy-7,4'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)17-16(21)15(20)12-10(24-17)7-11(23-2)13(18)14(12)19/h3-7,18-19,21H,1-2H3","JLFOFYBNCNKHOL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)17-16(21)15(20)12-10(24-17)7-11(23-2)13(18)14(12)19/h3-7,18-19,21H,1-2H3","JLFOFYBNCNKHOL-UHFFFAOYSA-N",0,1,0,5322058,"http://pubchem.ncbi.nlm.nih.gov/compound/5322058","lipidmaps","3,5,6-Trihydroxy-7,4'-dimethoxyflavone///3,5,6-Trihydroxy-4',7'-dimethoxyflavone///3,5,6-Thdmof///AC1NT15C///LMPK12112872///HE193194///3,5,6-trihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one///4H-1-Benzopyran-4-one, 3,5,6-trihydroxy-2-(4-methoxyphenyl)-///99499-82-8",null,55582,"CHEBI:27434","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27434","A tolualdehyde compound with the methyl substituent at the 2-position.","C17H14O7","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)17-16(21)15(20)12-10(24-17)7-11(23-2)13(18)14(12)19/h3-7,18-19,21H,1-2H3","JLFOFYBNCNKHOL-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12112872","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112872",null,330.0739528,"3,5,6-Trihydroxy-7,4'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)17-16(21)15(20)12-10(24-17)7-11(23-2)13(18)14(12)19/h3-7,18-19,21H,1-2H3","JLFOFYBNCNKHOL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)17-16(21)15(20)12-10(24-17)7-11(23-2)13(18)14(12)19/h3-7,18-19,21H,1-2H3","JLFOFYBNCNKHOL-UHFFFAOYSA-N",0,1,0,5322058,"http://pubchem.ncbi.nlm.nih.gov/compound/5322058","lipidmaps","3,5,6-Trihydroxy-7,4'-dimethoxyflavone///3,5,6-Trihydroxy-4',7'-dimethoxyflavone///3,5,6-Thdmof///AC1NT15C///LMPK12112872///HE193194///3,5,6-trihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one///4H-1-Benzopyran-4-one, 3,5,6-trihydroxy-2-(4-methoxyphenyl)-///99499-82-8",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C17H14O7/c18-7-1-3-9-5-6-10-11(4-2-8-19)14(21)17(24)16(23)12(10)15(22)13(9)20/h1-7,19,21,23-24H,8H2,(H,20,22)/b3-1+,4-2+","DGZLOXRFKKMNBH-ZPUQHVIOSA-N",{"$nulls":5},"CPD0-1075",330.0739528,"Untitled","InChI=1S/C17H14O7/c18-7-1-3-9-5-6-10-11(4-2-8-19)14(21)17(24)16(23)12(10)15(22)13(9)20/h1-7,19,21,23-24H,8H2,(H,20,22)","DGZLOXRFKKMNBH-UHFFFAOYSA-N","InChI=1S/C17H14O7/c18-7-1-3-9-5-6-10-11(4-2-8-19)14(21)17(24)16(23)12(10)15(22)13(9)20/h1-7,19,21,23-24H,8H2,(H,20,22)/b3-1+,4-2+","DGZLOXRFKKMNBH-ZPUQHVIOSA-N",0,0,0,10722,"http://pubchem.ncbi.nlm.nih.gov/compound/10722","chebi///hmdb","2-Methylbenzaldehyde///O-TOLUALDEHYDE///529-20-4///2-Tolualdehyde///o-Toluylaldehyde///2-Formyltoluene///o-Tolylaldehyde///o-Toluic aldehyde///o-Methylbenzaldehyde///Benzaldehyde, 2-methyl-///2-Methyl-Benzaldehyde///o-Methylbenazldehyde///Toluic aldehyde///UNII-Q7E5H6W6BG///NSC 103152///CCRIS 4735///CHEBI:27434///BTFQKIATRPGRBS-UHFFFAOYSA-N///EINECS 208-452-2///MFCD00003338///AI3-21918///DSSTox_CID_2051///DSSTox_RID_76470///DSSTox_GSID_22051///1334-78-7///CAS-529-20-4///o-Tolualdehyde, a///2-methyl benzaldehyde///PubChem15511///o-Tolualdehyde (8CI)///AC1Q2EVS///o-Tolualdehyde, stabilized///ACMC-209l2r///bmse000556///AC1L1VT5///O-METHYL BENZALDEHYDE///Q7E5H6W6BG///SCHEMBL58273///KSC178S2T///MLS002152916///W306801_ALDRICH///117552_ALDRICH///CHEMBL1487138///BDBM85648///CTK0H8929///HSDB 7690///TIMTEC-BB SBB040277///HMS3039B13///ZINC896726///EBD43108///STR03092///AKOS BBS-00003266///Tox21_201764///Tox21_303012///ANW-31585///LABOTEST-BB LT00932053///LABOTEST-BB 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description","C17H14O7","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C17H14O7/c18-7-1-3-9-5-6-10-11(4-2-8-19)14(21)17(24)16(23)12(10)15(22)13(9)20/h1-7,19,21,23-24H,8H2,(H,20,22)/b3-1+,4-2+","DGZLOXRFKKMNBH-ZPUQHVIOSA-N",{"$nulls":5},"CPD0-1075",330.0739528,"Untitled","InChI=1S/C17H14O7/c18-7-1-3-9-5-6-10-11(4-2-8-19)14(21)17(24)16(23)12(10)15(22)13(9)20/h1-7,19,21,23-24H,8H2,(H,20,22)","DGZLOXRFKKMNBH-UHFFFAOYSA-N","InChI=1S/C17H14O7/c18-7-1-3-9-5-6-10-11(4-2-8-19)14(21)17(24)16(23)12(10)15(22)13(9)20/h1-7,19,21,23-24H,8H2,(H,20,22)/b3-1+,4-2+","DGZLOXRFKKMNBH-ZPUQHVIOSA-N",0,0,0,10722,"http://pubchem.ncbi.nlm.nih.gov/compound/10722","chebi///hmdb","2-Methylbenzaldehyde///O-TOLUALDEHYDE///529-20-4///2-Tolualdehyde///o-Toluylaldehyde///2-Formyltoluene///o-Tolylaldehyde///o-Toluic aldehyde///o-Methylbenzaldehyde///Benzaldehyde, 2-methyl-///2-Methyl-Benzaldehyde///o-Methylbenazldehyde///Toluic aldehyde///UNII-Q7E5H6W6BG///NSC 103152///CCRIS 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ether///5,6,4'-Trihydroxy-7,3'-dimethoxyflavone///SCHEMBL6238427///LMPK12111237///ZINC14644839///5,6-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one///MCULE-9424290348///3',7-dimethoxy-5,6,4'-trihydroxyflavone///4',5,6-Trihydroxy-3',7-dimethoxyflavone///NP-011958",null,70306,"CHEBI:16746","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16746",null,"C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-12-5-8(3-4-9(12)18)11-6-10(19)15-13(24-11)7-14(23-2)16(20)17(15)21/h3-7,18,20-21H,1-2H3","LRUIASUJJNMESX-UHFFFAOYSA-N",null,"c03743","http://www.genome.jp/dbget-bin/www_bget?c03743","LMPK12111237","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111237","1235-TETRAHYDROXYBENZENE",330.0739528,"6-Hydroxyluteolin 7,3'-dimethyl ether","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-9(12)18)11-6-10(19)15-13(24-11)7-14(23-2)16(20)17(15)21/h3-7,18,20-21H,1-2H3","LRUIASUJJNMESX-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-9(12)18)11-6-10(19)15-13(24-11)7-14(23-2)16(20)17(15)21/h3-7,18,20-21H,1-2H3","LRUIASUJJNMESX-UHFFFAOYSA-N",0,1,0,10359254,"http://pubchem.ncbi.nlm.nih.gov/compound/10359254","lipidmaps","6-Hydroxyluteolin 7,3'-dimethyl ether///5,6,4'-Trihydroxy-7,3'-dimethoxyflavone///SCHEMBL6238427///LMPK12111237///ZINC14644839///5,6-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one///MCULE-9424290348///3',7-dimethoxy-5,6,4'-trihydroxyflavone///4',5,6-Trihydroxy-3',7-dimethoxyflavone///NP-011958",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3","BYGRZBWUKYXRHL-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111424","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111424",null,330.0739528,"5,8,2'-Trihydroxy-6,7-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3","BYGRZBWUKYXRHL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3","BYGRZBWUKYXRHL-UHFFFAOYSA-N",0,1,0,156993,"http://pubchem.ncbi.nlm.nih.gov/compound/156993","lipidmaps","5,8,2'-Trihydroxy-6,7-dimethoxyflavone///77056-21-4///5,8-dihydroxy-2-(2-hydroxyphenyl)-6,7-dimethoxychromen-4-one///AC1L4H6N///AC1Q46BA///ZINC5998600///LMPK12111424///6,7-Dimethoxy-2',5,8-trihydroxyflavone///HE205213///KB-291744///4H-1-Benzopyran-4-one,5,8-dihydroxy-2- 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P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,177615,"CHEBI:48498","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48498","No description","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-6-13(19)11-12(17(24-3)14(6)20)16(22)10-8(15(11)21)4-7(23-2)5-9(10)18/h4-5,18-20H,1-3H3","ZDNSTRKFXBMLND-UHFFFAOYSA-N",{"$nulls":5},"CPD-8132",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-13(19)11-12(17(24-3)14(6)20)16(22)10-8(15(11)21)4-7(23-2)5-9(10)18/h4-5,18-20H,1-3H3","ZDNSTRKFXBMLND-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-13(19)11-12(17(24-3)14(6)20)16(22)10-8(15(11)21)4-7(23-2)5-9(10)18/h4-5,18-20H,1-3H3","ZDNSTRKFXBMLND-UHFFFAOYSA-N",0,0,0,7969,"http://pubchem.ncbi.nlm.nih.gov/compound/7969","chebi///wikidata///metacyc///hmdb","Benzenethiol///THIOPHENOL///Phenyl mercaptan///Mercaptobenzene///108-98-5///Phenylmercaptan///Phenylthiol///Phenol, thio-///Thiofenol///RCRA waste number P014///USAF XR-19///Thiofenol [Czech]///Benzene, mercapto-///NSC 6953///RCRA waste no. P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LLXQONIKJLTKCF-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.02E-5,"d":"5.02E-05"},"LLXQONIKJLTKCF-UHFFFAOYSA-N",68857,"CHEBI:69452","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69452","A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 7, 3' and 4' and methoxy groups at positions 3 and 8. Isolated from  Mimosa diplotricha, it exhibits cytotoxic activity against human cancer cell lines.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3","LLXQONIKJLTKCF-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111608","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111608",null,330.0739528,"7,3',4'-Trihydroxy-3,8-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3","LLXQONIKJLTKCF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3","LLXQONIKJLTKCF-UHFFFAOYSA-N",0,1,0,44258704,"http://pubchem.ncbi.nlm.nih.gov/compound/44258704","chebi///lipidmaps","7,3',4'-Trihydroxy-3,8-dimethoxyflavone///CHEBI:69452///LMPK12111608///2-(3,4-dihydroxyphenyl)-7-hydroxy-3,8-dimethoxy-4H-chromen-4-one",null,68857,"CHEBI:69452","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69452","A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 7, 3' and 4' and methoxy groups at positions 3 and 8. Isolated from  Mimosa diplotricha, it exhibits cytotoxic activity against human cancer cell lines.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3","LLXQONIKJLTKCF-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111608","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111608",null,330.0739528,"7,3',4'-Trihydroxy-3,8-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3","LLXQONIKJLTKCF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3","LLXQONIKJLTKCF-UHFFFAOYSA-N",0,1,0,44258704,"http://pubchem.ncbi.nlm.nih.gov/compound/44258704","chebi///lipidmaps","7,3',4'-Trihydroxy-3,8-dimethoxyflavone///CHEBI:69452///LMPK12111608///2-(3,4-dihydroxyphenyl)-7-hydroxy-3,8-dimethoxy-4H-chromen-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CCHPJCPXKXVLAS-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.51E-5,"d":"2.51E-05"},"CCHPJCPXKXVLAS-UHFFFAOYSA-N",14212,"CHEBI:83386","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83386","A member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-16-10(18)9-11(19)17(23-2)14(8-6-4-3-5-7-8)24-15(9)12(20)13(16)21/h3-7,18,20-21H,1-2H3","CCHPJCPXKXVLAS-UHFFFAOYSA-N",{"$nulls":3},"LMPK12113299","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113299","CPD-17102",330.0739528,"5,7,8-Trihydroxy-3,6-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-10(18)9-11(19)17(23-2)14(8-6-4-3-5-7-8)24-15(9)12(20)13(16)21/h3-7,18,20-21H,1-2H3","CCHPJCPXKXVLAS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-10(18)9-11(19)17(23-2)14(8-6-4-3-5-7-8)24-15(9)12(20)13(16)21/h3-7,18,20-21H,1-2H3","CCHPJCPXKXVLAS-UHFFFAOYSA-N",0,1,0,44260048,"http://pubchem.ncbi.nlm.nih.gov/compound/44260048","lipidmaps","5,7,8-Trihydroxy-3,6-dimethoxyflavone///LMPK12113299",null,14212,"CHEBI:83386","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83386","A member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-16-10(18)9-11(19)17(23-2)14(8-6-4-3-5-7-8)24-15(9)12(20)13(16)21/h3-7,18,20-21H,1-2H3","CCHPJCPXKXVLAS-UHFFFAOYSA-N",{"$nulls":3},"LMPK12113299","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113299","CPD-17102",330.0739528,"5,7,8-Trihydroxy-3,6-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-10(18)9-11(19)17(23-2)14(8-6-4-3-5-7-8)24-15(9)12(20)13(16)21/h3-7,18,20-21H,1-2H3","CCHPJCPXKXVLAS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-10(18)9-11(19)17(23-2)14(8-6-4-3-5-7-8)24-15(9)12(20)13(16)21/h3-7,18,20-21H,1-2H3","CCHPJCPXKXVLAS-UHFFFAOYSA-N",0,1,0,44260048,"http://pubchem.ncbi.nlm.nih.gov/compound/44260048","lipidmaps","5,7,8-Trihydroxy-3,6-dimethoxyflavone///LMPK12113299",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_TXDNAISBHQZGNX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.45e-05,"d":"5.45E-05"},"TXDNAISBHQZGNX-UHFFFAOYSA-N",118700,"CHEBI:83386","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83386","A member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-12-7-8(3-5-10(12)18)15-17(23-2)13(20)9-4-6-11(19)14(21)16(9)24-15/h3-7,18-19,21H,1-2H3","TXDNAISBHQZGNX-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111609","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111609","CPD-17102",330.0739528,"7,8,4'-Trihydroxy-3,3'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-12-7-8(3-5-10(12)18)15-17(23-2)13(20)9-4-6-11(19)14(21)16(9)24-15/h3-7,18-19,21H,1-2H3","TXDNAISBHQZGNX-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-7-8(3-5-10(12)18)15-17(23-2)13(20)9-4-6-11(19)14(21)16(9)24-15/h3-7,18-19,21H,1-2H3","TXDNAISBHQZGNX-UHFFFAOYSA-N",0,1,0,44258705,"http://pubchem.ncbi.nlm.nih.gov/compound/44258705","lipidmaps","7,8,4'-Trihydroxy-3,3'-dimethoxyflavone///LMPK12111609",null,118700,"CHEBI:83386","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83386","A member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-12-7-8(3-5-10(12)18)15-17(23-2)13(20)9-4-6-11(19)14(21)16(9)24-15/h3-7,18-19,21H,1-2H3","TXDNAISBHQZGNX-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111609","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111609","CPD-17102",330.0739528,"7,8,4'-Trihydroxy-3,3'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-12-7-8(3-5-10(12)18)15-17(23-2)13(20)9-4-6-11(19)14(21)16(9)24-15/h3-7,18-19,21H,1-2H3","TXDNAISBHQZGNX-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-7-8(3-5-10(12)18)15-17(23-2)13(20)9-4-6-11(19)14(21)16(9)24-15/h3-7,18-19,21H,1-2H3","TXDNAISBHQZGNX-UHFFFAOYSA-N",0,1,0,44258705,"http://pubchem.ncbi.nlm.nih.gov/compound/44258705","lipidmaps","7,8,4'-Trihydroxy-3,3'-dimethoxyflavone///LMPK12111609",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WXKGXWMNWILBGO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.59e-05,"d":"4.59E-05"},"WXKGXWMNWILBGO-UHFFFAOYSA-N",138280,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-8-3-15(23-2)17-13(21)7-14(24-16(17)4-8)9-5-11(19)12(20)6-10(9)18/h3-7,18-20H,1-2H3","WXKGXWMNWILBGO-UHFFFAOYSA-N",{"$nulls":3},"LMPK12110947","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12110947","CPD-10434",330.0739528,"Isoetin 5,7-dimethyl ether","InChI=1S/C17H14O7/c1-22-8-3-15(23-2)17-13(21)7-14(24-16(17)4-8)9-5-11(19)12(20)6-10(9)18/h3-7,18-20H,1-2H3","WXKGXWMNWILBGO-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-3-15(23-2)17-13(21)7-14(24-16(17)4-8)9-5-11(19)12(20)6-10(9)18/h3-7,18-20H,1-2H3","WXKGXWMNWILBGO-UHFFFAOYSA-N",0,1,0,44258304,"http://pubchem.ncbi.nlm.nih.gov/compound/44258304","lipidmaps","Isoetin 5,7-dimethyl ether///LMPK12110947",null,138280,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-8-3-15(23-2)17-13(21)7-14(24-16(17)4-8)9-5-11(19)12(20)6-10(9)18/h3-7,18-20H,1-2H3","WXKGXWMNWILBGO-UHFFFAOYSA-N",{"$nulls":3},"LMPK12110947","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12110947","CPD-10434",330.0739528,"Isoetin 5,7-dimethyl ether","InChI=1S/C17H14O7/c1-22-8-3-15(23-2)17-13(21)7-14(24-16(17)4-8)9-5-11(19)12(20)6-10(9)18/h3-7,18-20H,1-2H3","WXKGXWMNWILBGO-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-3-15(23-2)17-13(21)7-14(24-16(17)4-8)9-5-11(19)12(20)6-10(9)18/h3-7,18-20H,1-2H3","WXKGXWMNWILBGO-UHFFFAOYSA-N",0,1,0,44258304,"http://pubchem.ncbi.nlm.nih.gov/compound/44258304","lipidmaps","Isoetin 5,7-dimethyl ether///LMPK12110947",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), 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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6(24-2)12-11(20)5-9-14(16(12)22)17(23)13-8(15(9)21)3-7(18)4-10(13)19/h3-6,18-20,22H,1-2H3/t6-/m1/s1","YUVCACNTQJHROF-ZCFIWIBFSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586",null,null,"3-OXOADIPATE-ENOL-LACTONE",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6(24-2)12-11(20)5-9-14(16(12)22)17(23)13-8(15(9)21)3-7(18)4-10(13)19/h3-6,18-20,22H,1-2H3","YUVCACNTQJHROF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6(24-2)12-11(20)5-9-14(16(12)22)17(23)13-8(15(9)21)3-7(18)4-10(13)19/h3-6,18-20,22H,1-2H3/t6-/m1/s1","YUVCACNTQJHROF-ZCFIWIBFSA-N",0,0,0,104,"http://pubchem.ncbi.nlm.nih.gov/compound/104","chebi///metacyc","3-Oxoadipate enol-lactone///(5-oxo-4,5-dihydrofuran-2-yl)acetic acid///C03586///AC1L18HL///SCHEMBL13176945///CHEBI:18267///CTK7J1994///AKOS006376286///2-(2-oxo-3H-furan-5-yl)acetic acid///5-oxo-4,5-dihydro-2-furylacetic acid",null,184639,"CHEBI:58425///CHEBI:18267","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58425///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18267","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6(24-2)12-11(20)5-9-14(16(12)22)17(23)13-8(15(9)21)3-7(18)4-10(13)19/h3-6,18-20,22H,1-2H3/t6-/m1/s1","YUVCACNTQJHROF-ZCFIWIBFSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586",null,null,"3-OXOADIPATE-ENOL-LACTONE",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6(24-2)12-11(20)5-9-14(16(12)22)17(23)13-8(15(9)21)3-7(18)4-10(13)19/h3-6,18-20,22H,1-2H3","YUVCACNTQJHROF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6(24-2)12-11(20)5-9-14(16(12)22)17(23)13-8(15(9)21)3-7(18)4-10(13)19/h3-6,18-20,22H,1-2H3/t6-/m1/s1","YUVCACNTQJHROF-ZCFIWIBFSA-N",0,0,0,104,"http://pubchem.ncbi.nlm.nih.gov/compound/104","chebi///metacyc","3-Oxoadipate enol-lactone///(5-oxo-4,5-dihydrofuran-2-yl)acetic acid///C03586///AC1L18HL///SCHEMBL13176945///CHEBI:18267///CTK7J1994///AKOS006376286///2-(2-oxo-3H-furan-5-yl)acetic acid///5-oxo-4,5-dihydro-2-furylacetic acid",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 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acid.","C17H14O7","HMDB30696","http://www.hmdb.ca/metabolites/HMDB30696",null,"InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","SYGUVOLSUJYPPS-UHFFFAOYSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586","LMPK12111444","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111444","3-OXOADIPATE-ENOL-LACTONE",330.0739528,"Demethoxysudachitin","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","SYGUVOLSUJYPPS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","SYGUVOLSUJYPPS-UHFFFAOYSA-N",0,1,0,3083845,"http://pubchem.ncbi.nlm.nih.gov/compound/3083845","lipidmaps///hmdb","Demethoxysudachitin///Desmethoxysudachitin///CHEMBL476120///5,7,4'-Trihydroxy-6,8-dimethoxyflavone///4323-80-2///5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-chromen-4-one///3'-Demethoxysudachitin///AC1MJ1EF///SCHEMBL2180082///CTK1D6036///BDBM50412280///LMPK12111444///4',5,7-Trihydroxy-6,8-dimethoxyflavone///5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxychromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-phenyl)-6,8-dimethoxy-chromen-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-",null,117368,"CHEBI:58425///CHEBI:18267","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58425///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18267","A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.///The 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid.","C17H14O7","HMDB30696","http://www.hmdb.ca/metabolites/HMDB30696",null,"InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","SYGUVOLSUJYPPS-UHFFFAOYSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586","LMPK12111444","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111444","3-OXOADIPATE-ENOL-LACTONE",330.0739528,"Demethoxysudachitin","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","SYGUVOLSUJYPPS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","SYGUVOLSUJYPPS-UHFFFAOYSA-N",0,1,0,3083845,"http://pubchem.ncbi.nlm.nih.gov/compound/3083845","lipidmaps///hmdb","Demethoxysudachitin///Desmethoxysudachitin///CHEMBL476120///5,7,4'-Trihydroxy-6,8-dimethoxyflavone///4323-80-2///5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-chromen-4-one///3'-Demethoxysudachitin///AC1MJ1EF///SCHEMBL2180082///CTK1D6036///BDBM50412280///LMPK12111444///4',5,7-Trihydroxy-6,8-dimethoxyflavone///5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxychromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-phenyl)-6,8-dimethoxy-chromen-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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major species at pH 7.3.///A muconic semialdehyde having a hydroxy substituent at the 2-position.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3","MYMGKIQXYXSRIJ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112641","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112641","CPD-14947",330.0739528,"Rhamnazin","InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3","MYMGKIQXYXSRIJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3","MYMGKIQXYXSRIJ-UHFFFAOYSA-N",0,1,0,5320945,"http://pubchem.ncbi.nlm.nih.gov/compound/5320945","lipidmaps///wikidata///metacyc","Rhamnazin///3',7-Dimethylquercetin///7,3'-Dimethylquercetin///552-54-5///7,3'-Di-O-methylquercetin///UNII-276CK9GP9Y///CHEMBL457148///NSC678106///3,4',5-Trihydroxy-3',7-dimethoxyflavone///3,5,4'-Trihydroxy-7,3'-dimethoxyflavone///Flavone, 3,4',5-trihydroxy-3',7-dimethoxy-///Rhamnacine///Ambap552-54-5///SCHEMBL39443///3',7-Di-O-methyl Quercetin///276CK9GP9Y///AC1NT012///quercetin 7,3'-dimethyl ether///Quercetin 3',7-Dimethyl ether///CTK5A3296///MYMGKIQXYXSRIJ-UHFFFAOYSA-N///ZINC6403375///BDBM50292355///LMPK12112641///NSC-678106///3,4'-Trihydroxy-7,3'-dimethoxyflavone///HE062477///HE351956///NCI60_027977///C.I. 75700///FT-0667551///3,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONE///3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one///3,5-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one///3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one///3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-///Flavone, 3,4',5-trihydroxy-3',7-dimethoxy-3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one -->",null,78399,"CHEBI:17236///CHEBI:58068","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17236///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58068","The conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3.///A muconic semialdehyde having a hydroxy substituent at the 2-position.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3","MYMGKIQXYXSRIJ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112641","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112641","CPD-14947",330.0739528,"Rhamnazin","InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3","MYMGKIQXYXSRIJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3","MYMGKIQXYXSRIJ-UHFFFAOYSA-N",0,1,0,5320945,"http://pubchem.ncbi.nlm.nih.gov/compound/5320945","lipidmaps///wikidata///metacyc","Rhamnazin///3',7-Dimethylquercetin///7,3'-Dimethylquercetin///552-54-5///7,3'-Di-O-methylquercetin///UNII-276CK9GP9Y///CHEMBL457148///NSC678106///3,4',5-Trihydroxy-3',7-dimethoxyflavone///3,5,4'-Trihydroxy-7,3'-dimethoxyflavone///Flavone, 3,4',5-trihydroxy-3',7-dimethoxy-///Rhamnacine///Ambap552-54-5///SCHEMBL39443///3',7-Di-O-methyl Quercetin///276CK9GP9Y///AC1NT012///quercetin 7,3'-dimethyl ether///Quercetin 3',7-Dimethyl ether///CTK5A3296///MYMGKIQXYXSRIJ-UHFFFAOYSA-N///ZINC6403375///BDBM50292355///LMPK12112641///NSC-678106///3,4'-Trihydroxy-7,3'-dimethoxyflavone///HE062477///HE351956///NCI60_027977///C.I. 75700///FT-0667551///3,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONE///3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one///3,5-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one///3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one///3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-///Flavone, 3,4',5-trihydroxy-3',7-dimethoxy-3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one -->",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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major species at pH 7.3.///A muconic semialdehyde having a hydroxy substituent at the 2-position.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-8-3-12(20)17-13(21)7-14(24-16(17)4-8)9-5-11(19)15(23-2)6-10(9)18/h3-6,14,20H,7H2,1-2H3","KFCYIBRFUHBOJZ-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMPK12140699","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12140699",null,330.0739528,"Remerin[alkaloid]","InChI=1S/C17H14O7/c1-22-8-3-12(20)17-13(21)7-14(24-16(17)4-8)9-5-11(19)15(23-2)6-10(9)18/h3-6,14,20H,7H2,1-2H3","KFCYIBRFUHBOJZ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-3-12(20)17-13(21)7-14(24-16(17)4-8)9-5-11(19)15(23-2)6-10(9)18/h3-6,14,20H,7H2,1-2H3","KFCYIBRFUHBOJZ-UHFFFAOYSA-N",0,1,0,42608134,"http://pubchem.ncbi.nlm.nih.gov/compound/42608134","lipidmaps","Remerin[alkaloid]///CTK8I6484///LMPK12140699///41093-65-6",null,60660,"CHEBI:17236///CHEBI:58068","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17236///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58068","The conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3.///A muconic semialdehyde having a hydroxy substituent at the 2-position.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-8-3-12(20)17-13(21)7-14(24-16(17)4-8)9-5-11(19)15(23-2)6-10(9)18/h3-6,14,20H,7H2,1-2H3","KFCYIBRFUHBOJZ-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMPK12140699","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12140699",null,330.0739528,"Remerin[alkaloid]","InChI=1S/C17H14O7/c1-22-8-3-12(20)17-13(21)7-14(24-16(17)4-8)9-5-11(19)15(23-2)6-10(9)18/h3-6,14,20H,7H2,1-2H3","KFCYIBRFUHBOJZ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-3-12(20)17-13(21)7-14(24-16(17)4-8)9-5-11(19)15(23-2)6-10(9)18/h3-6,14,20H,7H2,1-2H3","KFCYIBRFUHBOJZ-UHFFFAOYSA-N",0,1,0,42608134,"http://pubchem.ncbi.nlm.nih.gov/compound/42608134","lipidmaps","Remerin[alkaloid]///CTK8I6484///LMPK12140699///41093-65-6",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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229-989-9///BRN 1440986///BIA4313///ZINC402709///ZINC00402709///ZB012915///(3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0;{2,9}.0;{3,7}.0;{13,17}]nonadeca-1,9,11,13(17)-tetraene-16,18-dione",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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3.","C17H14O7","HMDB31334","http://www.hmdb.ca/metabolites/HMDB31334",null,"InChI=1S/C17H14O7/c1-22-16-11(19)9-10(18)12(20)14(8-6-4-3-5-7-8)24-15(9)17(23-2)13(16)21/h3-7,19-21H,1-2H3","OAFYQEVUFFOPBR-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676","LMPK12113292","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113292","CPD0-1953",330.0739528,"3,5,7-Trihydroxy-6,8-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-11(19)9-10(18)12(20)14(8-6-4-3-5-7-8)24-15(9)17(23-2)13(16)21/h3-7,19-21H,1-2H3","OAFYQEVUFFOPBR-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-11(19)9-10(18)12(20)14(8-6-4-3-5-7-8)24-15(9)17(23-2)13(16)21/h3-7,19-21H,1-2H3","OAFYQEVUFFOPBR-UHFFFAOYSA-N",0,1,0,15290459,"http://pubchem.ncbi.nlm.nih.gov/compound/15290459","lipidmaps","3,5,7-Trihydroxy-6,8-dimethoxyflavone///4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-6,8-dimethoxy-2-phenyl-///SCHEMBL4627830///CTK1B8681///LMPK12113292///HE193215///33183-51-6",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 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(7aR-cis)-","InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3","WPCVRWVBBXIRMA-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3","WPCVRWVBBXIRMA-UHFFFAOYSA-N",0,1,0,23670,"http://pubchem.ncbi.nlm.nih.gov/compound/23670","hmdb","1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR-cis)-///1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a.alpha.,9,10,10a.alpha.-hexahydro-5-methoxy-///CCRIS 4936///HSDB 3456///EINECS 230-643-4///AC1L2MTL///Ambotz7241-98-7///SCHEMBL935567///WPCVRWVBBXIRMA-UHFFFAOYSA-N///(7AR,cis)3,4,7a,9,10,10a-hexahydro-5-methoxy-1H,12H-furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)chromene-1,12-dione///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione, 3,4,7a-alpha,9,10,10a-alpha-hexahydro-5-methoxy-///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione,3,4,7aalpha,9,10,10aalpha-hexahydro-5-methoxy-///1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR,10aS)-///3,4,7aalpha,9,10,10aalpha-Hexahydro-5-methoxy-1H,12H-furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)-benzopyran-1,12-dione///LS-70762///PL006318///FT-0621935///3B1-007657///11-METHOXY-6,8,16,20-TETRAOXAPENTACYCLO[10.8.0.0(2),?.0(3),?.0(1)(3),(1)?]ICOSA-1,9,11,13(18)-TETRAENE-17,19-DIONE///11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0;{2,9}.0;{3,7}.0;{13,18}]icosa-1,9,11,13(18)-tetraene-17,19-dione///11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0?,?.0?,?.0??,??]icosa-1,9,11,13(18)-tetraene-17,19-dione///5-Methoxy-3,4,7a,9,10,10a-hexahydro-1H,12H-furo[3',2':4,5]furo[2,3-H]pyrano[3,4-c]chromene-1,12-dione #",null,135924,"CHEBI:18721","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18721","No description","C17H14O7","HMDB30475","http://www.hmdb.ca/metabolites/HMDB30475",null,"InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3","WPCVRWVBBXIRMA-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",330.0739528,"1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR-cis)-","InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3","WPCVRWVBBXIRMA-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3","WPCVRWVBBXIRMA-UHFFFAOYSA-N",0,1,0,23670,"http://pubchem.ncbi.nlm.nih.gov/compound/23670","hmdb","1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR-cis)-///1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a.alpha.,9,10,10a.alpha.-hexahydro-5-methoxy-///CCRIS 4936///HSDB 3456///EINECS 230-643-4///AC1L2MTL///Ambotz7241-98-7///SCHEMBL935567///WPCVRWVBBXIRMA-UHFFFAOYSA-N///(7AR,cis)3,4,7a,9,10,10a-hexahydro-5-methoxy-1H,12H-furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)chromene-1,12-dione///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione, 3,4,7a-alpha,9,10,10a-alpha-hexahydro-5-methoxy-///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione,3,4,7aalpha,9,10,10aalpha-hexahydro-5-methoxy-///1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR,10aS)-///3,4,7aalpha,9,10,10aalpha-Hexahydro-5-methoxy-1H,12H-furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)-benzopyran-1,12-dione///LS-70762///PL006318///FT-0621935///3B1-007657///11-METHOXY-6,8,16,20-TETRAOXAPENTACYCLO[10.8.0.0(2),?.0(3),?.0(1)(3),(1)?]ICOSA-1,9,11,13(18)-TETRAENE-17,19-DIONE///11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0;{2,9}.0;{3,7}.0;{13,18}]icosa-1,9,11,13(18)-tetraene-17,19-dione///11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0?,?.0?,?.0??,??]icosa-1,9,11,13(18)-tetraene-17,19-dione///5-Methoxy-3,4,7a,9,10,10a-hexahydro-1H,12H-furo[3',2':4,5]furo[2,3-H]pyrano[3,4-c]chromene-1,12-dione #",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DAUMHRNXYGHXIC-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.43e-05,"d":"4.43E-05"},"DAUMHRNXYGHXIC-UHFFFAOYSA-N",20160,"CHEBI:18663","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18663","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-16-14(21)13(20)12-10(19)7-11(24-15(12)17(16)23-2)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","DAUMHRNXYGHXIC-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111445","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111445",null,330.0739528,"Thymusin","InChI=1S/C17H14O7/c1-22-16-14(21)13(20)12-10(19)7-11(24-15(12)17(16)23-2)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","DAUMHRNXYGHXIC-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-14(21)13(20)12-10(19)7-11(24-15(12)17(16)23-2)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","DAUMHRNXYGHXIC-UHFFFAOYSA-N",0,1,0,628895,"http://pubchem.ncbi.nlm.nih.gov/compound/628895","lipidmaps","Thymusin///CHEMBL478426///5,6,4'-Trihydroxy-7,8-dimethoxyflavone///AC1LCG22///DAUMHRNXYGHXIC-UHFFFAOYSA-N///BDBM50412277///LMPK12111445///5,6-dihydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one///5,6-Dihydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxy-4H-chromen-4-one #",null,20160,"CHEBI:18663","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18663","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-16-14(21)13(20)12-10(19)7-11(24-15(12)17(16)23-2)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","DAUMHRNXYGHXIC-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111445","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111445",null,330.0739528,"Thymusin","InChI=1S/C17H14O7/c1-22-16-14(21)13(20)12-10(19)7-11(24-15(12)17(16)23-2)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","DAUMHRNXYGHXIC-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-14(21)13(20)12-10(19)7-11(24-15(12)17(16)23-2)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","DAUMHRNXYGHXIC-UHFFFAOYSA-N",0,1,0,628895,"http://pubchem.ncbi.nlm.nih.gov/compound/628895","lipidmaps","Thymusin///CHEMBL478426///5,6,4'-Trihydroxy-7,8-dimethoxyflavone///AC1LCG22///DAUMHRNXYGHXIC-UHFFFAOYSA-N///BDBM50412277///LMPK12111445///5,6-dihydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one///5,6-Dihydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxy-4H-chromen-4-one #",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JCMPRFCVZKOFIT-KRWDZBQOSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.06e-05,"d":"3.06E-05"},"JCMPRFCVZKOFIT-KRWDZBQOSA-N",53479,"CHEBI:15390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15390","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1","JCMPRFCVZKOFIT-KRWDZBQOSA-N",null,"C03036","http://www.genome.jp/dbget-bin/www_bget?C03036",null,null,"CPD-1901",330.0739528,"(+)-Bisdechlorogeodin","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1","JCMPRFCVZKOFIT-KRWDZBQOSA-N",0,1,0,6857342,"http://pubchem.ncbi.nlm.nih.gov/compound/6857342","chebi///metacyc","(+)-Bisdechlorogeodin///(2S)-bisdechlorogeodin///methyl (2S)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate///AC1OAGF2///CHEBI:15390///59092-96-5///ZINC6069874///C03036///methyl (2S)-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate",null,53479,"CHEBI:15390","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15390","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1","JCMPRFCVZKOFIT-KRWDZBQOSA-N",null,"C03036","http://www.genome.jp/dbget-bin/www_bget?C03036",null,null,"CPD-1901",330.0739528,"(+)-Bisdechlorogeodin","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1","JCMPRFCVZKOFIT-KRWDZBQOSA-N",0,1,0,6857342,"http://pubchem.ncbi.nlm.nih.gov/compound/6857342","chebi///metacyc","(+)-Bisdechlorogeodin///(2S)-bisdechlorogeodin///methyl (2S)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate///AC1OAGF2///CHEBI:15390///59092-96-5///ZINC6069874///C03036///methyl (2S)-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ADYFNEZQEKBCJL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.23E-5,"d":"2.23E-05"},"ADYFNEZQEKBCJL-UHFFFAOYSA-N",1573,null,null,"No description","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)14(20)17(23-2)15(21)16(12)24-11/h3-7,19-21H,1-2H3","ADYFNEZQEKBCJL-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111446","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111446",null,330.0739528,"5,6,8-Trihydroxy-7,4'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)14(20)17(23-2)15(21)16(12)24-11/h3-7,19-21H,1-2H3","ADYFNEZQEKBCJL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)14(20)17(23-2)15(21)16(12)24-11/h3-7,19-21H,1-2H3","ADYFNEZQEKBCJL-UHFFFAOYSA-N",0,1,0,14396676,"http://pubchem.ncbi.nlm.nih.gov/compound/14396676","lipidmaps","5,6,8-Trihydroxy-7,4'-dimethoxyflavone///CHEMBL2235238///LMPK12111446",null,1573,null,null,"No description","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)14(20)17(23-2)15(21)16(12)24-11/h3-7,19-21H,1-2H3","ADYFNEZQEKBCJL-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111446","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111446",null,330.0739528,"5,6,8-Trihydroxy-7,4'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)14(20)17(23-2)15(21)16(12)24-11/h3-7,19-21H,1-2H3","ADYFNEZQEKBCJL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)14(20)17(23-2)15(21)16(12)24-11/h3-7,19-21H,1-2H3","ADYFNEZQEKBCJL-UHFFFAOYSA-N",0,1,0,14396676,"http://pubchem.ncbi.nlm.nih.gov/compound/14396676","lipidmaps","5,6,8-Trihydroxy-7,4'-dimethoxyflavone///CHEMBL2235238///LMPK12111446",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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Isolated from Combretum quadrangulare, it exhibits antineoplastic activity.","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","ZSPZNFOLWQEVQJ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112761","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112761",null,330.0739528,"33429-83-3","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","ZSPZNFOLWQEVQJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","ZSPZNFOLWQEVQJ-UHFFFAOYSA-N",0,1,0,5380905,"http://pubchem.ncbi.nlm.nih.gov/compound/5380905","chebi///lipidmaps","33429-83-3///Quercetin 3,4'-dimethyl ether///5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-4-one///NSC-106970///5,7,3'-Trihydroxy-3,4'-dimethoxyflavone///CHEBI:70008///QUERCETIN-3,4'-DIMETHYL ETHER///3,4'-dimethoxy-3',5,7-trihydroxyflavone///3,4'-dimethoxy-5,7,3'-trihydroxyflavone///ST50331607///5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one///NSC106970///3-O-Methyltamarixetin///AC1NTGVE///3,4'-Dimethylquercetin///CHEMBL309263///SCHEMBL1250534///ACon1_001466///CTK8B6591///ZSPZNFOLWQEVQJ-UHFFFAOYSA-N///ZINC5640267///ANW-53714///DNC014672///LMPK12112761///ZINC05640267///AKOS015999068///MCULE-6705029917///NSC 106970///VA11635///NCGC00180476-01///4CN-0828///AJ-54449///AK-88797///Flavone,5,7-trihydroxy-3,4'-dimethoxy-///HE005683///HE205091///3',5,7-Trihydroxy-3,4'-dimethoxyflavone///KB-244289///ST2405975///TC-142459///3,4'-Dimethoxy-3',5,7-trihydroxy flavone///FT-0614335///W2790///FLAVONE,5,7-TRIHYDROXY-3,4-DIMETHOXY///A821770///3-methoxy-2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-4-one///5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-1-benzopyran-4-one///5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-chromen-4-one///5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-",null,156654,"CHEBI:70008","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70008","A dimethoxyflavone that is the 3,4'-dimethyl ether derivative of quercetin. Isolated from Combretum quadrangulare, it exhibits antineoplastic activity.","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","ZSPZNFOLWQEVQJ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112761","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112761",null,330.0739528,"33429-83-3","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","ZSPZNFOLWQEVQJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","ZSPZNFOLWQEVQJ-UHFFFAOYSA-N",0,1,0,5380905,"http://pubchem.ncbi.nlm.nih.gov/compound/5380905","chebi///lipidmaps","33429-83-3///Quercetin 3,4'-dimethyl ether///5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-4-one///NSC-106970///5,7,3'-Trihydroxy-3,4'-dimethoxyflavone///CHEBI:70008///QUERCETIN-3,4'-DIMETHYL ETHER///3,4'-dimethoxy-3',5,7-trihydroxyflavone///3,4'-dimethoxy-5,7,3'-trihydroxyflavone///ST50331607///5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one///NSC106970///3-O-Methyltamarixetin///AC1NTGVE///3,4'-Dimethylquercetin///CHEMBL309263///SCHEMBL1250534///ACon1_001466///CTK8B6591///ZSPZNFOLWQEVQJ-UHFFFAOYSA-N///ZINC5640267///ANW-53714///DNC014672///LMPK12112761///ZINC05640267///AKOS015999068///MCULE-6705029917///NSC 106970///VA11635///NCGC00180476-01///4CN-0828///AJ-54449///AK-88797///Flavone,5,7-trihydroxy-3,4'-dimethoxy-///HE005683///HE205091///3',5,7-Trihydroxy-3,4'-dimethoxyflavone///KB-244289///ST2405975///TC-142459///3,4'-Dimethoxy-3',5,7-trihydroxy flavone///FT-0614335///W2790///FLAVONE,5,7-TRIHYDROXY-3,4-DIMETHOXY///A821770///3-methoxy-2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-4-one///5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-1-benzopyran-4-one///5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-chromen-4-one///5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WPCVRWVBBXIRMA-WNWIJWBNSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.07e-05,"d":"2.07E-05"},"WPCVRWVBBXIRMA-WNWIJWBNSA-N",135927,"CHEBI:80705","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80705","No description","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1","WPCVRWVBBXIRMA-WNWIJWBNSA-N",null,"C16754","http://www.genome.jp/dbget-bin/www_bget?C16754",null,null,"CPD-10179",330.0739528,"7241-98-7","InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3","WPCVRWVBBXIRMA-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1","WPCVRWVBBXIRMA-WNWIJWBNSA-N",0,1,0,2724362,"http://pubchem.ncbi.nlm.nih.gov/compound/2724362","chebi///metacyc","7241-98-7///ST50405314///1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione,3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR,10aS)-///CCRIS 4936///HSDB 3456///EINECS 230-643-4///UNII-2MS0D8WA29///46326U_SUPELCO///A0263_SIGMA///2MS0D8WA29///34033_RIEDEL///34033_FLUKA///CHEBI:80705///(7AR,cis)3,4,7a,9,10,10a-hexahydro-5-methoxy-1H,12H-furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)chromene-1,12-dione///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione, 3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR,10aS)-///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione, 3,4,7a-alpha,9,10,10a-alpha-hexahydro-5-methoxy-///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione,3,4,7aalpha,9,10,10aalpha-hexahydro-5-methoxy-///3,4,7aalpha,9,10,10aalpha-Hexahydro-5-methoxy-1H,12H-furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)-benzopyran-1,12-dione///ZINC2029390///ZINC02029390///VA10189///C16754///(12aS,9aR)-7-methoxy-5,12a,9a-trihydro-6H,11H,12H-pyrano[3'',4''-4',3']chromen o[8',7'-4,5]furano[2,3-b]oxolane-2,3-dione///(7aR,10aS)-3,4,7a,9,10,10a-Hexahydro-5-methoxy-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione",null,135927,"CHEBI:80705","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80705","No description","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1","WPCVRWVBBXIRMA-WNWIJWBNSA-N",null,"C16754","http://www.genome.jp/dbget-bin/www_bget?C16754",null,null,"CPD-10179",330.0739528,"7241-98-7","InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3","WPCVRWVBBXIRMA-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1","WPCVRWVBBXIRMA-WNWIJWBNSA-N",0,1,0,2724362,"http://pubchem.ncbi.nlm.nih.gov/compound/2724362","chebi///metacyc","7241-98-7///ST50405314///1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione,3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR,10aS)-///CCRIS 4936///HSDB 3456///EINECS 230-643-4///UNII-2MS0D8WA29///46326U_SUPELCO///A0263_SIGMA///2MS0D8WA29///34033_RIEDEL///34033_FLUKA///CHEBI:80705///(7AR,cis)3,4,7a,9,10,10a-hexahydro-5-methoxy-1H,12H-furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)chromene-1,12-dione///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione, 3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR,10aS)-///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione, 3,4,7a-alpha,9,10,10a-alpha-hexahydro-5-methoxy-///1H,12H-Furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)benzopyran-1,12-dione,3,4,7aalpha,9,10,10aalpha-hexahydro-5-methoxy-///3,4,7aalpha,9,10,10aalpha-Hexahydro-5-methoxy-1H,12H-furo(3',2':4,5)furo(2,3-h)pyrano(3,4-c)(1)-benzopyran-1,12-dione///ZINC2029390///ZINC02029390///VA10189///C16754///(12aS,9aR)-7-methoxy-5,12a,9a-trihydro-6H,11H,12H-pyrano[3'',4''-4',3']chromen o[8',7'-4,5]furano[2,3-b]oxolane-2,3-dione///(7aR,10aS)-3,4,7a,9,10,10a-Hexahydro-5-methoxy-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-22-14-5-8(3-4-9(14)18)13-7-11(20)15-10(19)6-12(21)16(23-2)17(15)24-13/h3-7,18-19,21H,1-2H3","XHBFGFPZSKMOQP-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105","LMPK12111400","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111400","CPD-741",330.0739528,"Hypolaetin 8,3'-dimethyl ether","InChI=1S/C17H14O7/c1-22-14-5-8(3-4-9(14)18)13-7-11(20)15-10(19)6-12(21)16(23-2)17(15)24-13/h3-7,18-19,21H,1-2H3","XHBFGFPZSKMOQP-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-14-5-8(3-4-9(14)18)13-7-11(20)15-10(19)6-12(21)16(23-2)17(15)24-13/h3-7,18-19,21H,1-2H3","XHBFGFPZSKMOQP-UHFFFAOYSA-N",0,1,0,14825849,"http://pubchem.ncbi.nlm.nih.gov/compound/14825849","lipidmaps","Hypolaetin 8,3'-dimethyl ether///5,7,4'-Trihydroxy-8,3'-dimethoxyflavone///LMPK12111400///4',5,7-Trihydroxy-3',8-dimethoxyflavone",null,140585,"CHEBI:18080///CHEBI:58372","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18080///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58372","A monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-22-14-5-8(3-4-9(14)18)13-7-11(20)15-10(19)6-12(21)16(23-2)17(15)24-13/h3-7,18-19,21H,1-2H3","XHBFGFPZSKMOQP-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105","LMPK12111400","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111400","CPD-741",330.0739528,"Hypolaetin 8,3'-dimethyl ether","InChI=1S/C17H14O7/c1-22-14-5-8(3-4-9(14)18)13-7-11(20)15-10(19)6-12(21)16(23-2)17(15)24-13/h3-7,18-19,21H,1-2H3","XHBFGFPZSKMOQP-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-14-5-8(3-4-9(14)18)13-7-11(20)15-10(19)6-12(21)16(23-2)17(15)24-13/h3-7,18-19,21H,1-2H3","XHBFGFPZSKMOQP-UHFFFAOYSA-N",0,1,0,14825849,"http://pubchem.ncbi.nlm.nih.gov/compound/14825849","lipidmaps","Hypolaetin 8,3'-dimethyl ether///5,7,4'-Trihydroxy-8,3'-dimethoxyflavone///LMPK12111400///4',5,7-Trihydroxy-3',8-dimethoxyflavone",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YYEWFJTXAQPADA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.78e-05,"d":"4.78E-05"},"YYEWFJTXAQPADA-UHFFFAOYSA-N",151543,"CHEBI:18080///CHEBI:58372","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18080///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58372","A monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-13-6-12-14(16(21)17(13)23-2)15(20)9(7-24-12)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","YYEWFJTXAQPADA-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105","LMPK12050411","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050411","CPD-741",330.0739528,"6-Methoxyorobol 7-methyl ether","InChI=1S/C17H14O7/c1-22-13-6-12-14(16(21)17(13)23-2)15(20)9(7-24-12)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","YYEWFJTXAQPADA-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-6-12-14(16(21)17(13)23-2)15(20)9(7-24-12)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","YYEWFJTXAQPADA-UHFFFAOYSA-N",0,1,0,13845971,"http://pubchem.ncbi.nlm.nih.gov/compound/13845971","lipidmaps","6-Methoxyorobol 7-methyl ether///5,3',4'-Trihydroxy-6,7-dimethoxyisoflavone///LMPK12050411",null,151543,"CHEBI:18080///CHEBI:58372","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18080///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58372","A monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-13-6-12-14(16(21)17(13)23-2)15(20)9(7-24-12)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","YYEWFJTXAQPADA-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105","LMPK12050411","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050411","CPD-741",330.0739528,"6-Methoxyorobol 7-methyl ether","InChI=1S/C17H14O7/c1-22-13-6-12-14(16(21)17(13)23-2)15(20)9(7-24-12)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","YYEWFJTXAQPADA-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-6-12-14(16(21)17(13)23-2)15(20)9(7-24-12)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3","YYEWFJTXAQPADA-UHFFFAOYSA-N",0,1,0,13845971,"http://pubchem.ncbi.nlm.nih.gov/compound/13845971","lipidmaps","6-Methoxyorobol 7-methyl ether///5,3',4'-Trihydroxy-6,7-dimethoxyisoflavone///LMPK12050411",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AOFQCVDYMNHCKD-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.06e-05,"d":"5.06E-05"},"AOFQCVDYMNHCKD-UHFFFAOYSA-N",4163,null,null,"No description","C17H14O7","HMDB37351","http://www.hmdb.ca/metabolites/HMDB37351",null,"InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3","AOFQCVDYMNHCKD-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112730","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112730",null,330.0739528,"Caryatin","InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3","AOFQCVDYMNHCKD-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3","AOFQCVDYMNHCKD-UHFFFAOYSA-N",0,1,0,5489501,"http://pubchem.ncbi.nlm.nih.gov/compound/5489501","lipidmaps///hmdb","Caryatin///3,5-Di-O-methylquercetin///1486-66-4///3,5-DIMETHOXY-7,3',4'-TRIHYDROXYFLAVONE///AC1NURA6///3,5-O-dimethylquercetin///CHEMBL2043331///SCHEMBL11149169///CTK8H0144///ZINC5998787///LMPK12112730///2-(3,4-Dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-4H-1-benzopyran-4-one///HE181174///2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxychromen-4-one///4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-///4H-1-BENZOPYRAN-4-ONE,2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-3,5-DIMETHOXY-",null,4163,null,null,"No description","C17H14O7","HMDB37351","http://www.hmdb.ca/metabolites/HMDB37351",null,"InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3","AOFQCVDYMNHCKD-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112730","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112730",null,330.0739528,"Caryatin","InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3","AOFQCVDYMNHCKD-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3","AOFQCVDYMNHCKD-UHFFFAOYSA-N",0,1,0,5489501,"http://pubchem.ncbi.nlm.nih.gov/compound/5489501","lipidmaps///hmdb","Caryatin///3,5-Di-O-methylquercetin///1486-66-4///3,5-DIMETHOXY-7,3',4'-TRIHYDROXYFLAVONE///AC1NURA6///3,5-O-dimethylquercetin///CHEMBL2043331///SCHEMBL11149169///CTK8H0144///ZINC5998787///LMPK12112730///2-(3,4-Dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-4H-1-benzopyran-4-one///HE181174///2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxychromen-4-one///4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-///4H-1-BENZOPYRAN-4-ONE,2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-3,5-DIMETHOXY-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","DDNPCXHBFYJXBJ-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12112867","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112867",null,330.0739528,"4',5,7-Trihydroxy-3,6-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","DDNPCXHBFYJXBJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","DDNPCXHBFYJXBJ-UHFFFAOYSA-N",0,1,0,5352032,"http://pubchem.ncbi.nlm.nih.gov/compound/5352032","gnps///lipidmaps","4',5,7-Trihydroxy-3,6-dimethoxyflavone///22697-65-0///5,7,4'-Trihydroxy-3,6-dimethoxyflavone///CHEMBL351607///6-Methoxykaempferol 3-methyl ether///NSC271638///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-///trihydroxy-flavone///AC1NS1ME///SCHEMBL1156264///3,6-Dimethoxy-5,7,4'-///CTK4E9963///3,6-DIMETHOXY KAEMPFEROL///6-Methoxykaempferol 3-methylether///ZINC3870887///9212AF///BDBM50292535///LMPK12112867///MFCD17166988///ZINC03870887///AKOS025287972///MCULE-8905546954///NSC 271638///NSC-271638///HE205099///NP-008926///5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-phenyl)-3,6-dimethoxy-chromen-4-one///5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-chromen-4-one///5,7-Dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one",null,20998,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","DDNPCXHBFYJXBJ-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12112867","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112867",null,330.0739528,"4',5,7-Trihydroxy-3,6-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","DDNPCXHBFYJXBJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","DDNPCXHBFYJXBJ-UHFFFAOYSA-N",0,1,0,5352032,"http://pubchem.ncbi.nlm.nih.gov/compound/5352032","gnps///lipidmaps","4',5,7-Trihydroxy-3,6-dimethoxyflavone///22697-65-0///5,7,4'-Trihydroxy-3,6-dimethoxyflavone///CHEMBL351607///6-Methoxykaempferol 3-methyl ether///NSC271638///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-///trihydroxy-flavone///AC1NS1ME///SCHEMBL1156264///3,6-Dimethoxy-5,7,4'-///CTK4E9963///3,6-DIMETHOXY KAEMPFEROL///6-Methoxykaempferol 3-methylether///ZINC3870887///9212AF///BDBM50292535///LMPK12112867///MFCD17166988///ZINC03870887///AKOS025287972///MCULE-8905546954///NSC 271638///NSC-271638///HE205099///NP-008926///5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-phenyl)-3,6-dimethoxy-chromen-4-one///5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-chromen-4-one///5,7-Dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FYJMAQSQFBHWFI-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.49e-05,"d":"3.49E-05"},"FYJMAQSQFBHWFI-UHFFFAOYSA-N",193569,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-11-4-3-8(5-13(11)23-2)12-6-9(18)15-14(24-12)7-10(19)16(20)17(15)21/h3-7,19-21H,1-2H3","FYJMAQSQFBHWFI-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},330.0739528,"Untitled","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-13(11)23-2)12-6-9(18)15-14(24-12)7-10(19)16(20)17(15)21/h3-7,19-21H,1-2H3","FYJMAQSQFBHWFI-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-13(11)23-2)12-6-9(18)15-14(24-12)7-10(19)16(20)17(15)21/h3-7,19-21H,1-2H3","FYJMAQSQFBHWFI-UHFFFAOYSA-N",0,0,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,193569,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-11-4-3-8(5-13(11)23-2)12-6-9(18)15-14(24-12)7-10(19)16(20)17(15)21/h3-7,19-21H,1-2H3","FYJMAQSQFBHWFI-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},330.0739528,"Untitled","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-13(11)23-2)12-6-9(18)15-14(24-12)7-10(19)16(20)17(15)21/h3-7,19-21H,1-2H3","FYJMAQSQFBHWFI-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-13(11)23-2)12-6-9(18)15-14(24-12)7-10(19)16(20)17(15)21/h3-7,19-21H,1-2H3","FYJMAQSQFBHWFI-UHFFFAOYSA-N",0,0,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FDXVDEUMUPQHGQ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.69E-5,"d":"6.69E-05"},"FDXVDEUMUPQHGQ-UHFFFAOYSA-N",27779,"CHEBI:43572","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43572","A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C17H14O7","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C17H14O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,18-19,21H,1-2H3","FDXVDEUMUPQHGQ-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516","LMPK12111626","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111626","KOJIC-ACID",330.0739528,"3,5,2'-Trihydroxy-7,5'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,18-19,21H,1-2H3","FDXVDEUMUPQHGQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,18-19,21H,1-2H3","FDXVDEUMUPQHGQ-UHFFFAOYSA-N",0,1,0,44258717,"http://pubchem.ncbi.nlm.nih.gov/compound/44258717","lipidmaps","3,5,2'-Trihydroxy-7,5'-dimethoxyflavone///LMPK12111626",null,27779,"CHEBI:43572","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43572","A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C17H14O7","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C17H14O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,18-19,21H,1-2H3","FDXVDEUMUPQHGQ-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516","LMPK12111626","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111626","KOJIC-ACID",330.0739528,"3,5,2'-Trihydroxy-7,5'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,18-19,21H,1-2H3","FDXVDEUMUPQHGQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,18-19,21H,1-2H3","FDXVDEUMUPQHGQ-UHFFFAOYSA-N",0,1,0,44258717,"http://pubchem.ncbi.nlm.nih.gov/compound/44258717","lipidmaps","3,5,2'-Trihydroxy-7,5'-dimethoxyflavone///LMPK12111626",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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It has been isolated from the fungus Aspergillus oryzae.","C17H14O7","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3","IODGQWWTJYDCLN-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516","LMPK12111453","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111453","KOJIC-ACID",330.0739528,"Isothymusin","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3","IODGQWWTJYDCLN-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3","IODGQWWTJYDCLN-UHFFFAOYSA-N",0,1,0,630253,"http://pubchem.ncbi.nlm.nih.gov/compound/630253","lipidmaps","Isothymusin///98755-25-0///AC1LCGZT///5,8,4'-Trihydroxy-6,7-dimethoxyflavone///SCHEMBL694063///CHEMBL487196///IODGQWWTJYDCLN-UHFFFAOYSA-N///LMPK12111453///ZINC14645348///HE062474///HE420891///W1619///5,8-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one///5,8-Dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one #",null,49836,"CHEBI:43572","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43572","A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C17H14O7","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3","IODGQWWTJYDCLN-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516","LMPK12111453","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111453","KOJIC-ACID",330.0739528,"Isothymusin","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3","IODGQWWTJYDCLN-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3","IODGQWWTJYDCLN-UHFFFAOYSA-N",0,1,0,630253,"http://pubchem.ncbi.nlm.nih.gov/compound/630253","lipidmaps","Isothymusin///98755-25-0///AC1LCGZT///5,8,4'-Trihydroxy-6,7-dimethoxyflavone///SCHEMBL694063///CHEMBL487196///IODGQWWTJYDCLN-UHFFFAOYSA-N///LMPK12111453///ZINC14645348///HE062474///HE420891///W1619///5,8-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one///5,8-Dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one #",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DQLZLEGJAFDFLO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.92e-05,"d":"5.92E-05"},"DQLZLEGJAFDFLO-UHFFFAOYSA-N",176194,"CHEBI:89118","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89118","No description","C17H14O7","HMDB29188///HMDB02432","http://www.hmdb.ca/metabolites/HMDB29188///http://www.hmdb.ca/metabolites/HMDB02432",null,"InChI=1S/C17H14O7/c1-6-4-7-10(15(21)12(6)18)14(20)11-8(13(7)19)5-9(23-2)17(24-3)16(11)22/h4-5,18,21-22H,1-3H3","DQLZLEGJAFDFLO-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",null,null,"CPD-14103",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-4-7-10(15(21)12(6)18)14(20)11-8(13(7)19)5-9(23-2)17(24-3)16(11)22/h4-5,18,21-22H,1-3H3","DQLZLEGJAFDFLO-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-4-7-10(15(21)12(6)18)14(20)11-8(13(7)19)5-9(23-2)17(24-3)16(11)22/h4-5,18,21-22H,1-3H3","DQLZLEGJAFDFLO-UHFFFAOYSA-N",0,0,0,80642,"http://pubchem.ncbi.nlm.nih.gov/compound/80642","chebi///metacyc///hmdb","5-Hydroxymethyl-2-furancarboxylic acid///6338-41-6///Sumiki's acid///5-(hydroxymethyl)furan-2-carboxylic acid///5-Hydroxymethyl-2-furoic acid///5-Hydroxymethyl-furan-2-carboxylic acid///5-(Hydroxymethyl)-2-furoic acid///5-hydroxymethylfuran-2-carboxylic acid///5-hydroxymethylfuroic acid///5-Hydroxymethyl-2-furoate///5-hydroxymethylfuranoic acid///CHEBI:89118///2-Furoic acid, 5-(hydroxymethyl)-///BAS 00404252///2-Furancarboxylic acid, 5-(hydroxymethyl)-///5-hydroxymethylfuroate///5-hydroxymethylfuranoate///AC1L2ZTX///AC1Q5UHN///ACMC-1B8DO///5-HMFA///DSSTox_CID_13098///DSSTox_RID_79050///DSSTox_GSID_33098///Oprea1_060549///Oprea1_518608///SCHEMBL50822///5-(Hydroxymethyl)furoic acid///5-(hydroxymethyl)-2-Furoate///CHEMBL468037///CTK5B8927///HMDB02432///5-Hydroxymethyl-2-furancarboxylate///5-hydroxymethylfurancarboxylic acid///HMS1681G08///ZINC327584///ALBB-004523///NSC40739///5-Hydroxymethyl-furan-2-carboxylate///Tox21_201082///ANW-49683///AR-1G8542///BBL015780///CH-796///GEO-03105///MFCD03274472///NSC 40739///NSC-40739///SBB047405///STK256640",null,176194,"CHEBI:89118","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89118","No description","C17H14O7","HMDB29188///HMDB02432","http://www.hmdb.ca/metabolites/HMDB29188///http://www.hmdb.ca/metabolites/HMDB02432",null,"InChI=1S/C17H14O7/c1-6-4-7-10(15(21)12(6)18)14(20)11-8(13(7)19)5-9(23-2)17(24-3)16(11)22/h4-5,18,21-22H,1-3H3","DQLZLEGJAFDFLO-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",null,null,"CPD-14103",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-4-7-10(15(21)12(6)18)14(20)11-8(13(7)19)5-9(23-2)17(24-3)16(11)22/h4-5,18,21-22H,1-3H3","DQLZLEGJAFDFLO-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-4-7-10(15(21)12(6)18)14(20)11-8(13(7)19)5-9(23-2)17(24-3)16(11)22/h4-5,18,21-22H,1-3H3","DQLZLEGJAFDFLO-UHFFFAOYSA-N",0,0,0,80642,"http://pubchem.ncbi.nlm.nih.gov/compound/80642","chebi///metacyc///hmdb","5-Hydroxymethyl-2-furancarboxylic acid///6338-41-6///Sumiki's acid///5-(hydroxymethyl)furan-2-carboxylic acid///5-Hydroxymethyl-2-furoic acid///5-Hydroxymethyl-furan-2-carboxylic acid///5-(Hydroxymethyl)-2-furoic acid///5-hydroxymethylfuran-2-carboxylic acid///5-hydroxymethylfuroic acid///5-Hydroxymethyl-2-furoate///5-hydroxymethylfuranoic acid///CHEBI:89118///2-Furoic acid, 5-(hydroxymethyl)-///BAS 00404252///2-Furancarboxylic acid, 5-(hydroxymethyl)-///5-hydroxymethylfuroate///5-hydroxymethylfuranoate///AC1L2ZTX///AC1Q5UHN///ACMC-1B8DO///5-HMFA///DSSTox_CID_13098///DSSTox_RID_79050///DSSTox_GSID_33098///Oprea1_060549///Oprea1_518608///SCHEMBL50822///5-(Hydroxymethyl)furoic acid///5-(hydroxymethyl)-2-Furoate///CHEMBL468037///CTK5B8927///HMDB02432///5-Hydroxymethyl-2-furancarboxylate///5-hydroxymethylfurancarboxylic acid///HMS1681G08///ZINC327584///ALBB-004523///NSC40739///5-Hydroxymethyl-furan-2-carboxylate///Tox21_201082///ANW-49683///AR-1G8542///BBL015780///CH-796///GEO-03105///MFCD03274472///NSC 40739///NSC-40739///SBB047405///STK256640",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MREYMOHETAHVAQ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.97e-05,"d":"5.97E-05"},"MREYMOHETAHVAQ-UHFFFAOYSA-N",76577,"CHEBI:89118","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89118",null,"C17H14O7","HMDB29188///HMDB02432","http://www.hmdb.ca/metabolites/HMDB29188///http://www.hmdb.ca/metabolites/HMDB02432",null,"InChI=1S/C17H14O7/c1-22-15-3-8(4-16(23-2)17(15)21)13-6-10(18)9-5-11(19)12(20)7-14(9)24-13/h3-7,19-21H,1-2H3","MREYMOHETAHVAQ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12110072","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12110072","CPD-14103",330.0739528,"6,7,4'-Trihydroxy-3',5'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-15-3-8(4-16(23-2)17(15)21)13-6-10(18)9-5-11(19)12(20)7-14(9)24-13/h3-7,19-21H,1-2H3","MREYMOHETAHVAQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-15-3-8(4-16(23-2)17(15)21)13-6-10(18)9-5-11(19)12(20)7-14(9)24-13/h3-7,19-21H,1-2H3","MREYMOHETAHVAQ-UHFFFAOYSA-N",0,1,0,10471807,"http://pubchem.ncbi.nlm.nih.gov/compound/10471807","lipidmaps","6,7,4'-Trihydroxy-3',5'-dimethoxyflavone///LMPK12110072///4',6,7-trihydroxy-3',5'-dimethoxyflavone",null,76577,"CHEBI:89118","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89118",null,"C17H14O7","HMDB29188///HMDB02432","http://www.hmdb.ca/metabolites/HMDB29188///http://www.hmdb.ca/metabolites/HMDB02432",null,"InChI=1S/C17H14O7/c1-22-15-3-8(4-16(23-2)17(15)21)13-6-10(18)9-5-11(19)12(20)7-14(9)24-13/h3-7,19-21H,1-2H3","MREYMOHETAHVAQ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12110072","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12110072","CPD-14103",330.0739528,"6,7,4'-Trihydroxy-3',5'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-15-3-8(4-16(23-2)17(15)21)13-6-10(18)9-5-11(19)12(20)7-14(9)24-13/h3-7,19-21H,1-2H3","MREYMOHETAHVAQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-15-3-8(4-16(23-2)17(15)21)13-6-10(18)9-5-11(19)12(20)7-14(9)24-13/h3-7,19-21H,1-2H3","MREYMOHETAHVAQ-UHFFFAOYSA-N",0,1,0,10471807,"http://pubchem.ncbi.nlm.nih.gov/compound/10471807","lipidmaps","6,7,4'-Trihydroxy-3',5'-dimethoxyflavone///LMPK12110072///4',6,7-trihydroxy-3',5'-dimethoxyflavone",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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5-position.","C17H14O7","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3","RNXZPKOEJUFJON-UHFFFAOYSA-N",null,"C17670","http://www.genome.jp/dbget-bin/www_bget?C17670",null,null,"CPD-254",330.0739528,"Aurantio-obtusin","InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3","RNXZPKOEJUFJON-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3","RNXZPKOEJUFJON-UHFFFAOYSA-N",0,1,0,155011,"http://pubchem.ncbi.nlm.nih.gov/compound/155011","chebi","Aurantio-obtusin///AURANTIOOBTUSIN///67979-25-3///CHEBI:37386///1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione///1,3,7-TRIHYDROXY-2,8-DIMETHOXY-6-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE///AC1L4DG3///CHEMBL461288///SCHEMBL3189231///ZINC6070307///9104AF///AN-38276///BT000518///PL001995///PL066711///FT-0662337///C17670///Q-100765///1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione///1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-anthracene-9,10-dione///9,10-Anthracenedione, 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5-position.","C17H14O7","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3","RNXZPKOEJUFJON-UHFFFAOYSA-N",null,"C17670","http://www.genome.jp/dbget-bin/www_bget?C17670",null,null,"CPD-254",330.0739528,"Aurantio-obtusin","InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3","RNXZPKOEJUFJON-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3","RNXZPKOEJUFJON-UHFFFAOYSA-N",0,1,0,155011,"http://pubchem.ncbi.nlm.nih.gov/compound/155011","chebi","Aurantio-obtusin///AURANTIOOBTUSIN///67979-25-3///CHEBI:37386///1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione///1,3,7-TRIHYDROXY-2,8-DIMETHOXY-6-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE///AC1L4DG3///CHEMBL461288///SCHEMBL3189231///ZINC6070307///9104AF///AN-38276///BT000518///PL001995///PL066711///FT-0662337///C17670///Q-100765///1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione///1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-anthracene-9,10-dione///9,10-Anthracenedione, 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5-position.","C17H14O7","HMDB38659","http://www.hmdb.ca/metabolites/HMDB38659",null,"InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3","MNXNLFUKHPLPES-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088",null,null,"CPD-254",330.0739528,"cicerin","InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3","MNXNLFUKHPLPES-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3","MNXNLFUKHPLPES-UHFFFAOYSA-N",0,1,0,46881084,"http://pubchem.ncbi.nlm.nih.gov/compound/46881084","hmdb","cicerin///(3R,3S)-onogenin///CHEMBL1088034///5,7-dihydroxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4-one",null,75810,"CHEBI:16964","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16964","A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position.","C17H14O7","HMDB38659","http://www.hmdb.ca/metabolites/HMDB38659",null,"InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3","MNXNLFUKHPLPES-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088",null,null,"CPD-254",330.0739528,"cicerin","InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3","MNXNLFUKHPLPES-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3","MNXNLFUKHPLPES-UHFFFAOYSA-N",0,1,0,46881084,"http://pubchem.ncbi.nlm.nih.gov/compound/46881084","hmdb","cicerin///(3R,3S)-onogenin///CHEMBL1088034///5,7-dihydroxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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group.","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3/t10-/m0/s1","MNXNLFUKHPLPES-JTQLQIEISA-N",{"$nulls":5},"CPD-4565",330.0739528,"cicerin","InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3","MNXNLFUKHPLPES-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3/t10-/m0/s1","MNXNLFUKHPLPES-JTQLQIEISA-N",0,1,0,25202961,"http://pubchem.ncbi.nlm.nih.gov/compound/25202961","metacyc","cicerin",null,75779,"CHEBI:51873","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51873","A thiol in which the sulfanyl group is attached to a phenyl group.","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3/t10-/m0/s1","MNXNLFUKHPLPES-JTQLQIEISA-N",{"$nulls":5},"CPD-4565",330.0739528,"cicerin","InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3","MNXNLFUKHPLPES-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3/t10-/m0/s1","MNXNLFUKHPLPES-JTQLQIEISA-N",0,1,0,25202961,"http://pubchem.ncbi.nlm.nih.gov/compound/25202961","metacyc","cicerin",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JWOKGWICZPPYPX-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.09e-05,"d":"3.09E-05"},"JWOKGWICZPPYPX-UHFFFAOYSA-N",58365,"CHEBI:51873","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51873",null,"C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","JWOKGWICZPPYPX-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111429","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111429",null,330.0739528,"5,7,2'-Trihydroxy-6,8-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","JWOKGWICZPPYPX-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","JWOKGWICZPPYPX-UHFFFAOYSA-N",0,1,0,9818878,"http://pubchem.ncbi.nlm.nih.gov/compound/9818878","lipidmaps","5,7,2'-Trihydroxy-6,8-dimethoxyflavone///CHEMBL488994///SCHEMBL4625384///LMPK12111429///5,7-Dihydroxy-6,8-dimethoxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one",null,58365,"CHEBI:51873","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51873",null,"C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","JWOKGWICZPPYPX-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111429","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111429",null,330.0739528,"5,7,2'-Trihydroxy-6,8-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","JWOKGWICZPPYPX-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3","JWOKGWICZPPYPX-UHFFFAOYSA-N",0,1,0,9818878,"http://pubchem.ncbi.nlm.nih.gov/compound/9818878","lipidmaps","5,7,2'-Trihydroxy-6,8-dimethoxyflavone///CHEMBL488994///SCHEMBL4625384///LMPK12111429///5,7-Dihydroxy-6,8-dimethoxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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It is the major species existing at physiological pH.///A 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by an amino group at position 2.///An amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from  methionine and cysteine metabolism.","C17H14O7","HMDB00251","http://www.hmdb.ca/metabolites/HMDB00251",null,"InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","CCRPIWFQMLICCY-UHFFFAOYSA-N",null,"C00245","http://www.genome.jp/dbget-bin/www_bget?C00245","LMPK12050403","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050403","TAURINE",330.0739528,"Iristectorigenin B","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","CCRPIWFQMLICCY-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","CCRPIWFQMLICCY-UHFFFAOYSA-N",0,1,0,5491637,"http://pubchem.ncbi.nlm.nih.gov/compound/5491637","lipidmaps","Iristectorigenin B///5,7,4'-Trihydroxy-6,3'-dimethoxyisoflavone///39012-01-6///AC1NUSFL///LMPK12050403///5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-///5,7-Dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one",null,14328,"CHEBI:507393///CHEBI:15891///CHEBI:32970","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:507393///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15891///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32970","The zwitterion formed from taurine by transfer of a proton from the sulfonyl to the amino group.  It is the major species existing at physiological pH.///A 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by an amino group at position 2.///An amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from  methionine and cysteine metabolism.","C17H14O7","HMDB00251","http://www.hmdb.ca/metabolites/HMDB00251",null,"InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","CCRPIWFQMLICCY-UHFFFAOYSA-N",null,"C00245","http://www.genome.jp/dbget-bin/www_bget?C00245","LMPK12050403","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050403","TAURINE",330.0739528,"Iristectorigenin B","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","CCRPIWFQMLICCY-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3","CCRPIWFQMLICCY-UHFFFAOYSA-N",0,1,0,5491637,"http://pubchem.ncbi.nlm.nih.gov/compound/5491637","lipidmaps","Iristectorigenin B///5,7,4'-Trihydroxy-6,3'-dimethoxyisoflavone///39012-01-6///AC1NUSFL///LMPK12050403///5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-///5,7-Dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7","HMDB00251","http://www.hmdb.ca/metabolites/HMDB00251",null,"InChI=1S/C17H14O7/c1-7-3-11(19)9(5-18)12(4-7)24-16-14(20)8(2)10-6-23-17(22)13(10)15(16)21/h3-5,19-21H,6H2,1-2H3","PBKRVJIQYYYZMX-UHFFFAOYSA-N",null,"C00245","http://www.genome.jp/dbget-bin/www_bget?C00245",null,null,"TAURINE",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-7-3-11(19)9(5-18)12(4-7)24-16-14(20)8(2)10-6-23-17(22)13(10)15(16)21/h3-5,19-21H,6H2,1-2H3","PBKRVJIQYYYZMX-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-7-3-11(19)9(5-18)12(4-7)24-16-14(20)8(2)10-6-23-17(22)13(10)15(16)21/h3-5,19-21H,6H2,1-2H3","PBKRVJIQYYYZMX-UHFFFAOYSA-N",0,0,0,1123,"http://pubchem.ncbi.nlm.nih.gov/compound/1123","chebi///msmls///wikidata///metacyc///hmdb","taurine///2-aminoethanesulfonic acid///107-35-7///L-Taurine///tauphon///2-Aminoethylsulfonic acid///2-Sulfoethylamine///Ethanesulfonic acid, 2-amino-///O-Due///Aminoethanesulfonic acid///aminoethylsulfonic acid///beta-Aminoethylsulfonic acid///taufon///2-aminoethane-1-sulfonic acid///Taurinum [Latin]///Taurina [Spanish]///Aminoethylsulfonate///Taurine [INN]///b-Aminoethylsulfonate///1-Aminoethane-2-sulfonic acid///FEMA No. 3813///2-Aminoethylsulfonate///CCRIS 4721///AI3-18307///beta-Aminoethylsulfonate///NCI-C60606///b-Aminoethylsulfonic acid///NSC32428///UNII-1EQV5MLY3D///1-Aminoethane-2-sulfonate///2-aminoethane sulfonic acid///2-aminoethanesulfonate///C2H7NO3S///.beta.-Aminoethylsulfonic acid///CHEBI:15891///XOAAWQZATWQOTB-UHFFFAOYSA-N///EINECS 203-483-8///NSC 32428///107-35-7, 2-Aminoethanesulfonic acid///NCGC00015997-06///DSSTox_CID_1304///DSSTox_RID_76069///DSSTox_GSID_21304///91105-79-2///CAS-107-35-7///SMR000326743///TAU///Taukard///Taurina///Taurinum",null,193319,"CHEBI:507393///CHEBI:15891///CHEBI:32970","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:507393///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15891///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32970","No description","C17H14O7","HMDB00251","http://www.hmdb.ca/metabolites/HMDB00251",null,"InChI=1S/C17H14O7/c1-7-3-11(19)9(5-18)12(4-7)24-16-14(20)8(2)10-6-23-17(22)13(10)15(16)21/h3-5,19-21H,6H2,1-2H3","PBKRVJIQYYYZMX-UHFFFAOYSA-N",null,"C00245","http://www.genome.jp/dbget-bin/www_bget?C00245",null,null,"TAURINE",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-7-3-11(19)9(5-18)12(4-7)24-16-14(20)8(2)10-6-23-17(22)13(10)15(16)21/h3-5,19-21H,6H2,1-2H3","PBKRVJIQYYYZMX-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-7-3-11(19)9(5-18)12(4-7)24-16-14(20)8(2)10-6-23-17(22)13(10)15(16)21/h3-5,19-21H,6H2,1-2H3","PBKRVJIQYYYZMX-UHFFFAOYSA-N",0,0,0,1123,"http://pubchem.ncbi.nlm.nih.gov/compound/1123","chebi///msmls///wikidata///metacyc///hmdb","taurine///2-aminoethanesulfonic acid///107-35-7///L-Taurine///tauphon///2-Aminoethylsulfonic acid///2-Sulfoethylamine///Ethanesulfonic acid, 2-amino-///O-Due///Aminoethanesulfonic acid///aminoethylsulfonic acid///beta-Aminoethylsulfonic acid///taufon///2-aminoethane-1-sulfonic acid///Taurinum [Latin]///Taurina [Spanish]///Aminoethylsulfonate///Taurine [INN]///b-Aminoethylsulfonate///1-Aminoethane-2-sulfonic acid///FEMA No. 3813///2-Aminoethylsulfonate///CCRIS 4721///AI3-18307///beta-Aminoethylsulfonate///NCI-C60606///b-Aminoethylsulfonic acid///NSC32428///UNII-1EQV5MLY3D///1-Aminoethane-2-sulfonate///2-aminoethane sulfonic acid///2-aminoethanesulfonate///C2H7NO3S///.beta.-Aminoethylsulfonic acid///CHEBI:15891///XOAAWQZATWQOTB-UHFFFAOYSA-N///EINECS 203-483-8///NSC 32428///107-35-7, 2-Aminoethanesulfonic acid///NCGC00015997-06///DSSTox_CID_1304///DSSTox_RID_76069///DSSTox_GSID_21304///91105-79-2///CAS-107-35-7///SMR000326743///TAU///Taukard///Taurina///Taurinum",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C17H14O7","HMDB06293","http://www.hmdb.ca/metabolites/HMDB06293",null,"InChI=1S/C17H14O7/c1-22-13-4-3-12-16(17(13)21)11(20)7-15(24-12)8-5-9(18)10(19)6-14(8)23-2/h3-7,18-19,21H,1-2H3","PXWFRHRMFAGWHP-UHFFFAOYSA-N",null,"C02045","http://www.genome.jp/dbget-bin/www_bget?C02045","LMPK12110094","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12110094","ERYTHRULOSE",330.0739528,"5,4',5'-Trihydroxy-6,2'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-13-4-3-12-16(17(13)21)11(20)7-15(24-12)8-5-9(18)10(19)6-14(8)23-2/h3-7,18-19,21H,1-2H3","PXWFRHRMFAGWHP-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-4-3-12-16(17(13)21)11(20)7-15(24-12)8-5-9(18)10(19)6-14(8)23-2/h3-7,18-19,21H,1-2H3","PXWFRHRMFAGWHP-UHFFFAOYSA-N",0,1,0,44257597,"http://pubchem.ncbi.nlm.nih.gov/compound/44257597","lipidmaps","5,4',5'-Trihydroxy-6,2'-dimethoxyflavone///LMPK12110094",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).///A dimethoxyflavone that the 3,7-di-O-methyl derivative of quercetin.","C17H14O7","HMDB29263","http://www.hmdb.ca/metabolites/HMDB29263",null,"InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3","LUJAXSNNYBCFEE-UHFFFAOYSA-N",null,"C01265","http://www.genome.jp/dbget-bin/www_bget?C01265","LMPK12112731","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112731","345-TRIHYDROXY-37-DIMETHOXYFLAVONE",330.0739528,"3,7-Di-O-methylquercetin","InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3","LUJAXSNNYBCFEE-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3","LUJAXSNNYBCFEE-UHFFFAOYSA-N",0,1,0,5280417,"http://pubchem.ncbi.nlm.nih.gov/compound/5280417","chebi///lipidmaps///metacyc///gnps///hmdb","3,7-Di-O-methylquercetin///2068-02-2///Quercetin 3,7-dimethyl ether///CHEMBL164861///CHEBI:18010///2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one///3',4',5-Trihydroxy-3,7-dimethoxyflavone///2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone///3,7-O-dimethylquercetin///3,7-Dimethoxyquercetin///AC1NQX0B///UNII-V8R92XSR1M///C01265///Quercetin-3,7-dimethylether///V8R92XSR1M///SCHEMBL828941///LUJAXSNNYBCFEE-UHFFFAOYSA-N///ZINC5732362///EINECS 218-187-4///9213AF///BDBM50240897///LMPK12112731///AKOS025288164///4CN-2979///PL006317///3,7-Dimethoxy-5,3',4'-trihydroxyflavone///5,3',4'-Trihydroxy-3,7-dimethoxyflavone///2- -5-hydroxy-3,7-dimethoxy-4-benzopyrone///3'',4'',5-trihydroxy-3,7-dimethoxyflavone///Flavone, 3',4',5-trihydroxy-3,7-dimethoxy-///7-O-(omega-substituted)-alkyl-3-O-methyl-quercetin deriv///2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one///2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-chromen-4-one///2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-",null,70939,"CHEBI:77710///CHEBI:18010","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77710///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18010","A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5-trihydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).///A dimethoxyflavone that the 3,7-di-O-methyl derivative of quercetin.","C17H14O7","HMDB29263","http://www.hmdb.ca/metabolites/HMDB29263",null,"InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3","LUJAXSNNYBCFEE-UHFFFAOYSA-N",null,"C01265","http://www.genome.jp/dbget-bin/www_bget?C01265","LMPK12112731","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112731","345-TRIHYDROXY-37-DIMETHOXYFLAVONE",330.0739528,"3,7-Di-O-methylquercetin","InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3","LUJAXSNNYBCFEE-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3","LUJAXSNNYBCFEE-UHFFFAOYSA-N",0,1,0,5280417,"http://pubchem.ncbi.nlm.nih.gov/compound/5280417","chebi///lipidmaps///metacyc///gnps///hmdb","3,7-Di-O-methylquercetin///2068-02-2///Quercetin 3,7-dimethyl ether///CHEMBL164861///CHEBI:18010///2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one///3',4',5-Trihydroxy-3,7-dimethoxyflavone///2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone///3,7-O-dimethylquercetin///3,7-Dimethoxyquercetin///AC1NQX0B///UNII-V8R92XSR1M///C01265///Quercetin-3,7-dimethylether///V8R92XSR1M///SCHEMBL828941///LUJAXSNNYBCFEE-UHFFFAOYSA-N///ZINC5732362///EINECS 218-187-4///9213AF///BDBM50240897///LMPK12112731///AKOS025288164///4CN-2979///PL006317///3,7-Dimethoxy-5,3',4'-trihydroxyflavone///5,3',4'-Trihydroxy-3,7-dimethoxyflavone///2- -5-hydroxy-3,7-dimethoxy-4-benzopyrone///3'',4'',5-trihydroxy-3,7-dimethoxyflavone///Flavone, 3',4',5-trihydroxy-3,7-dimethoxy-///7-O-(omega-substituted)-alkyl-3-O-methyl-quercetin deriv///2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one///2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-chromen-4-one///2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GWRFNPJGKCUUSJ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.2e-05,"d":"5.20E-05"},"GWRFNPJGKCUUSJ-UHFFFAOYSA-N",38754,"CHEBI:28587","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28587","The D-stereoisomer of threose.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-13-7-11(21)15-10(20)6-12(24-17(15)16(13)23-2)14-8(18)4-3-5-9(14)19/h3-7,18-19,21H,1-2H3","GWRFNPJGKCUUSJ-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181","LMPK12111309","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111309","THREOSE",330.0739528,"Viscidulin II","InChI=1S/C17H14O7/c1-22-13-7-11(21)15-10(20)6-12(24-17(15)16(13)23-2)14-8(18)4-3-5-9(14)19/h3-7,18-19,21H,1-2H3","GWRFNPJGKCUUSJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-7-11(21)15-10(20)6-12(24-17(15)16(13)23-2)14-8(18)4-3-5-9(14)19/h3-7,18-19,21H,1-2H3","GWRFNPJGKCUUSJ-UHFFFAOYSA-N",0,1,0,5322059,"http://pubchem.ncbi.nlm.nih.gov/compound/5322059","lipidmaps","Viscidulin II///AC1NT15F///SCHEMBL8814640///LMPK12111309///2-(2,6-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one///2-(2,6-Dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-4H-1-benzopyran-4-one///92519-93-2",null,38754,"CHEBI:28587","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28587","The D-stereoisomer of threose.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-13-7-11(21)15-10(20)6-12(24-17(15)16(13)23-2)14-8(18)4-3-5-9(14)19/h3-7,18-19,21H,1-2H3","GWRFNPJGKCUUSJ-UHFFFAOYSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181","LMPK12111309","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111309","THREOSE",330.0739528,"Viscidulin II","InChI=1S/C17H14O7/c1-22-13-7-11(21)15-10(20)6-12(24-17(15)16(13)23-2)14-8(18)4-3-5-9(14)19/h3-7,18-19,21H,1-2H3","GWRFNPJGKCUUSJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-7-11(21)15-10(20)6-12(24-17(15)16(13)23-2)14-8(18)4-3-5-9(14)19/h3-7,18-19,21H,1-2H3","GWRFNPJGKCUUSJ-UHFFFAOYSA-N",0,1,0,5322059,"http://pubchem.ncbi.nlm.nih.gov/compound/5322059","lipidmaps","Viscidulin II///AC1NT15F///SCHEMBL8814640///LMPK12111309///2-(2,6-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one///2-(2,6-Dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-4H-1-benzopyran-4-one///92519-93-2",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 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threose.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-15-11(20)7-10(19)12-13(21)17(23-2)14(24-16(12)15)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QEXFTGWTWYZALN-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12113156","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113156","THREOSE",330.0739528,"3,8-Dimethylherbacetin","InChI=1S/C17H14O7/c1-22-15-11(20)7-10(19)12-13(21)17(23-2)14(24-16(12)15)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QEXFTGWTWYZALN-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-15-11(20)7-10(19)12-13(21)17(23-2)14(24-16(12)15)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QEXFTGWTWYZALN-UHFFFAOYSA-N",0,1,0,13983738,"http://pubchem.ncbi.nlm.nih.gov/compound/13983738","lipidmaps","3,8-Dimethylherbacetin///Herbacetin 3,8-dimethyl ether///5,7,4'-Trihydroxy-3,8-dimethoxyflavone///LMPK12113156///3,8-Dimethoxy-4',5,7-trihydroxyflavone",null,99431,"CHEBI:28587","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28587","The D-stereoisomer of threose.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-15-11(20)7-10(19)12-13(21)17(23-2)14(24-16(12)15)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QEXFTGWTWYZALN-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12113156","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113156","THREOSE",330.0739528,"3,8-Dimethylherbacetin","InChI=1S/C17H14O7/c1-22-15-11(20)7-10(19)12-13(21)17(23-2)14(24-16(12)15)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QEXFTGWTWYZALN-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-15-11(20)7-10(19)12-13(21)17(23-2)14(24-16(12)15)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QEXFTGWTWYZALN-UHFFFAOYSA-N",0,1,0,13983738,"http://pubchem.ncbi.nlm.nih.gov/compound/13983738","lipidmaps","3,8-Dimethylherbacetin///Herbacetin 3,8-dimethyl ether///5,7,4'-Trihydroxy-3,8-dimethoxyflavone///LMPK12113156///3,8-Dimethoxy-4',5,7-trihydroxyflavone",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 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description","C17H14O7","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C17H14O7/c1-6-4-7-10(16(22)12(6)18)15(21)11-8(13(7)19)5-9(23-2)14(20)17(11)24-3/h4-5,18,20,22H,1-3H3","ZSHKPQFKURSSGF-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-4-7-10(16(22)12(6)18)15(21)11-8(13(7)19)5-9(23-2)14(20)17(11)24-3/h4-5,18,20,22H,1-3H3","ZSHKPQFKURSSGF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-4-7-10(16(22)12(6)18)15(21)11-8(13(7)19)5-9(23-2)14(20)17(11)24-3/h4-5,18,20,22H,1-3H3","ZSHKPQFKURSSGF-UHFFFAOYSA-N",0,0,0,13120901,"http://pubchem.ncbi.nlm.nih.gov/compound/13120901","hmdb","4-Deoxyerythronic acid///4-Deoxyerythronate///4-deoxy-Erythronate///2,3-erythro-Dihydroxybutyric acid///(R*,R*)-2,3-dihydroxy-Butanoate///(2R,3R)-2,3-dihydroxybutanoic acid///(R*,R*)-2,3-dihydroxy-Butanoic acid///4-Deoxy-D-erythronic acid///SCHEMBL7525838///HMDB00498///ZINC1695857///AKOS006380892///15851-57-7",null,176181,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","No description","C17H14O7","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C17H14O7/c1-6-4-7-10(16(22)12(6)18)15(21)11-8(13(7)19)5-9(23-2)14(20)17(11)24-3/h4-5,18,20,22H,1-3H3","ZSHKPQFKURSSGF-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-4-7-10(16(22)12(6)18)15(21)11-8(13(7)19)5-9(23-2)14(20)17(11)24-3/h4-5,18,20,22H,1-3H3","ZSHKPQFKURSSGF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-4-7-10(16(22)12(6)18)15(21)11-8(13(7)19)5-9(23-2)14(20)17(11)24-3/h4-5,18,20,22H,1-3H3","ZSHKPQFKURSSGF-UHFFFAOYSA-N",0,0,0,13120901,"http://pubchem.ncbi.nlm.nih.gov/compound/13120901","hmdb","4-Deoxyerythronic acid///4-Deoxyerythronate///4-deoxy-Erythronate///2,3-erythro-Dihydroxybutyric acid///(R*,R*)-2,3-dihydroxy-Butanoate///(2R,3R)-2,3-dihydroxybutanoic acid///(R*,R*)-2,3-dihydroxy-Butanoic acid///4-Deoxy-D-erythronic acid///SCHEMBL7525838///HMDB00498///ZINC1695857///AKOS006380892///15851-57-7",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SHUOYHLZGOOKOL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.7e-05,"d":"6.70E-05"},"SHUOYHLZGOOKOL-UHFFFAOYSA-N",113292,{"$nulls":3},"C17H14O7","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C17H14O7/c1-22-11-7-10(19)12-14(21)17(23-2)15(24-16(12)13(11)20)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","SHUOYHLZGOOKOL-UHFFFAOYSA-N",{"$nulls":3},"LMPK12113155","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113155","CPD0-1075",330.0739528,"3,7-Dimethylherbacetin","InChI=1S/C17H14O7/c1-22-11-7-10(19)12-14(21)17(23-2)15(24-16(12)13(11)20)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","SHUOYHLZGOOKOL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-7-10(19)12-14(21)17(23-2)15(24-16(12)13(11)20)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","SHUOYHLZGOOKOL-UHFFFAOYSA-N",0,1,0,13983739,"http://pubchem.ncbi.nlm.nih.gov/compound/13983739","lipidmaps","3,7-Dimethylherbacetin///Herbacetin 3,7-dimethyl ether///LMPK12113155///5,8-dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-chromen-4-one",null,113292,{"$nulls":3},"C17H14O7","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C17H14O7/c1-22-11-7-10(19)12-14(21)17(23-2)15(24-16(12)13(11)20)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","SHUOYHLZGOOKOL-UHFFFAOYSA-N",{"$nulls":3},"LMPK12113155","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113155","CPD0-1075",330.0739528,"3,7-Dimethylherbacetin","InChI=1S/C17H14O7/c1-22-11-7-10(19)12-14(21)17(23-2)15(24-16(12)13(11)20)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","SHUOYHLZGOOKOL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-7-10(19)12-14(21)17(23-2)15(24-16(12)13(11)20)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","SHUOYHLZGOOKOL-UHFFFAOYSA-N",0,1,0,13983739,"http://pubchem.ncbi.nlm.nih.gov/compound/13983739","lipidmaps","3,7-Dimethylherbacetin///Herbacetin 3,7-dimethyl ether///LMPK12113155///5,8-dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-chromen-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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a major in vivo degradation product of ascorbate.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3/t16-,17+/m0/s1","DQXBSJMCLQLJKV-DLBZAZTESA-N",null,"C10424","http://www.genome.jp/dbget-bin/www_bget?C10424","LMPK12070129","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12070129","CPD0-1075",330.0739528,"Hildecarpin","InChI=1S/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3","DQXBSJMCLQLJKV-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3/t16-,17+/m0/s1","DQXBSJMCLQLJKV-DLBZAZTESA-N",0,1,0,442773,"http://pubchem.ncbi.nlm.nih.gov/compound/442773","chebi///lipidmaps","Hildecarpin///3,6a-Dihydroxy-2-methoxy-8,9-methylenedioxypterocarpan///C10424///AC1L9DE2///CHEBI:5718///LMPK12070129///99624-64-3",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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a major in vivo degradation product of ascorbate.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-8-3-4-11(18)9(5-8)10-7-24-13-6-12(19)17(23-2)16(21)14(13)15(10)20/h3-7,18-19,21H,1-2H3","OJZJQMVCYJGFGG-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMPK12050363","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050363",null,330.0739528,"Podospicatin","InChI=1S/C17H14O7/c1-22-8-3-4-11(18)9(5-8)10-7-24-13-6-12(19)17(23-2)16(21)14(13)15(10)20/h3-7,18-19,21H,1-2H3","OJZJQMVCYJGFGG-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-3-4-11(18)9(5-8)10-7-24-13-6-12(19)17(23-2)16(21)14(13)15(10)20/h3-7,18-19,21H,1-2H3","OJZJQMVCYJGFGG-UHFFFAOYSA-N",0,1,0,12314411,"http://pubchem.ncbi.nlm.nih.gov/compound/12314411","lipidmaps","Podospicatin///5,7,2'-Trihydroxy-6,5'-dimethoxyisoflavone///LMPK12050363///479-97-0",null,87788,"CHEBI:21405","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21405","The L-stereoisomer of threose; a major in vivo degradation product of ascorbate.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-8-3-4-11(18)9(5-8)10-7-24-13-6-12(19)17(23-2)16(21)14(13)15(10)20/h3-7,18-19,21H,1-2H3","OJZJQMVCYJGFGG-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMPK12050363","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050363",null,330.0739528,"Podospicatin","InChI=1S/C17H14O7/c1-22-8-3-4-11(18)9(5-8)10-7-24-13-6-12(19)17(23-2)16(21)14(13)15(10)20/h3-7,18-19,21H,1-2H3","OJZJQMVCYJGFGG-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-3-4-11(18)9(5-8)10-7-24-13-6-12(19)17(23-2)16(21)14(13)15(10)20/h3-7,18-19,21H,1-2H3","OJZJQMVCYJGFGG-UHFFFAOYSA-N",0,1,0,12314411,"http://pubchem.ncbi.nlm.nih.gov/compound/12314411","lipidmaps","Podospicatin///5,7,2'-Trihydroxy-6,5'-dimethoxyisoflavone///LMPK12050363///479-97-0",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ALOZPHSYPAYASO-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.34e-05,"d":"6.34E-05"},"ALOZPHSYPAYASO-UHFFFAOYSA-N",171332,"CHEBI:82454","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82454","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-23-10-4-7(6-18)3-8-12(10)17(22)13-9(19)5-11(24-2)16(21)14(13)15(8)20/h3-5,18-19,21H,6H2,1-2H3","ALOZPHSYPAYASO-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMFA01050378","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050378",null,330.0739528,"Untitled","InChI=1S/C17H14O7/c1-23-10-4-7(6-18)3-8-12(10)17(22)13-9(19)5-11(24-2)16(21)14(13)15(8)20/h3-5,18-19,21H,6H2,1-2H3","ALOZPHSYPAYASO-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-23-10-4-7(6-18)3-8-12(10)17(22)13-9(19)5-11(24-2)16(21)14(13)15(8)20/h3-5,18-19,21H,6H2,1-2H3","ALOZPHSYPAYASO-UHFFFAOYSA-N",0,0,0,10920498,"http://pubchem.ncbi.nlm.nih.gov/compound/10920498","lipidmaps","3S,4-dihydroxy-butyric acid///3S,4-dihydroxy-butanoic acid///(S)-3,4-Dihydroxybutyric acid///SCHEMBL3447372///CTK7J7385///ZINC3593479///LMFA01050378///AKOS006375852",null,171332,"CHEBI:82454","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82454","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-23-10-4-7(6-18)3-8-12(10)17(22)13-9(19)5-11(24-2)16(21)14(13)15(8)20/h3-5,18-19,21H,6H2,1-2H3","ALOZPHSYPAYASO-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMFA01050378","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050378",null,330.0739528,"Untitled","InChI=1S/C17H14O7/c1-23-10-4-7(6-18)3-8-12(10)17(22)13-9(19)5-11(24-2)16(21)14(13)15(8)20/h3-5,18-19,21H,6H2,1-2H3","ALOZPHSYPAYASO-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-23-10-4-7(6-18)3-8-12(10)17(22)13-9(19)5-11(24-2)16(21)14(13)15(8)20/h3-5,18-19,21H,6H2,1-2H3","ALOZPHSYPAYASO-UHFFFAOYSA-N",0,0,0,10920498,"http://pubchem.ncbi.nlm.nih.gov/compound/10920498","lipidmaps","3S,4-dihydroxy-butyric acid///3S,4-dihydroxy-butanoic acid///(S)-3,4-Dihydroxybutyric acid///SCHEMBL3447372///CTK7J7385///ZINC3593479///LMFA01050378///AKOS006375852",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SHZXMBWJQUATLH-ONEGZZNKSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.02e-05,"d":"4.02E-05"},"SHZXMBWJQUATLH-ONEGZZNKSA-N",113362,"CHEBI:65702","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65702","An organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities.","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-3-4-8-5-11-13(17(21)24-8)12-10(7-23-11)9(6-18)16(22-2)15(20)14(12)19/h3-6,19-20H,7H2,1-2H3/b4-3+","SHZXMBWJQUATLH-ONEGZZNKSA-N",{"$nulls":3},"LMFA01050378","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050378",null,330.0739528,"cyathusal A","InChI=1S/C17H14O7/c1-3-4-8-5-11-13(17(21)24-8)12-10(7-23-11)9(6-18)16(22-2)15(20)14(12)19/h3-6,19-20H,7H2,1-2H3","SHZXMBWJQUATLH-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-3-4-8-5-11-13(17(21)24-8)12-10(7-23-11)9(6-18)16(22-2)15(20)14(12)19/h3-6,19-20H,7H2,1-2H3/b4-3+","SHZXMBWJQUATLH-ONEGZZNKSA-N",0,1,0,16737098,"http://pubchem.ncbi.nlm.nih.gov/compound/16737098","chebi","cyathusal A///UNII-V5JT94K55J///CHEBI:65702///9,10-dihydroxy-8-methoxy-1-oxo-3-[(1E)-prop-1-en-1-yl]-1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde///CHEMBL375925///V5JT94K55J///943632-90-4",null,113362,"CHEBI:65702","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65702","An organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities.","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-3-4-8-5-11-13(17(21)24-8)12-10(7-23-11)9(6-18)16(22-2)15(20)14(12)19/h3-6,19-20H,7H2,1-2H3/b4-3+","SHZXMBWJQUATLH-ONEGZZNKSA-N",{"$nulls":3},"LMFA01050378","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050378",null,330.0739528,"cyathusal A","InChI=1S/C17H14O7/c1-3-4-8-5-11-13(17(21)24-8)12-10(7-23-11)9(6-18)16(22-2)15(20)14(12)19/h3-6,19-20H,7H2,1-2H3","SHZXMBWJQUATLH-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-3-4-8-5-11-13(17(21)24-8)12-10(7-23-11)9(6-18)16(22-2)15(20)14(12)19/h3-6,19-20H,7H2,1-2H3/b4-3+","SHZXMBWJQUATLH-ONEGZZNKSA-N",0,1,0,16737098,"http://pubchem.ncbi.nlm.nih.gov/compound/16737098","chebi","cyathusal A///UNII-V5JT94K55J///CHEBI:65702///9,10-dihydroxy-8-methoxy-1-oxo-3-[(1E)-prop-1-en-1-yl]-1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde///CHEMBL375925///V5JT94K55J///943632-90-4",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IMEYGBIXGJLUIS-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.89e-05,"d":"3.89E-05"},"IMEYGBIXGJLUIS-UHFFFAOYSA-N",49206,"CHEBI:3719","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3719","A dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5, 3' and 4' respectively.","C17H14O7","HMDB02601","http://www.hmdb.ca/metabolites/HMDB02601",null,"InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","IMEYGBIXGJLUIS-UHFFFAOYSA-N",null,"C10033","http://www.genome.jp/dbget-bin/www_bget?C10033","LMPK12111227","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111227","CPD-15482",330.0739528,"Cirsiliol","InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","IMEYGBIXGJLUIS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","IMEYGBIXGJLUIS-UHFFFAOYSA-N",0,1,0,160237,"http://pubchem.ncbi.nlm.nih.gov/compound/160237","chebi///lipidmaps///metacyc","Cirsiliol///34334-69-5///CHEMBL72637///3',4',5-Trihydroxy-6,7-dimethoxyflavone///6,7-Dimethoxy-5,3',4'-trihydroxyflavone///CHEBI:3719///3',4',5-trihydoxy-6,7-dimethoxyflavone///ST50331608///6,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONE///2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one///4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-///AC1Q6AIE///AC1L4N9W///SCHEMBL1614677///CTK8I3082///6-methoxyluteolin 7-methyl ether///ZINC4098510///AR-1E8915///AR-1E8916///BDBM50025321///LMPK12111227///ZINC04098510///AKOS025287589///MCULE-9854332110///HE005498///HE181170///5,3',4'-trihydroxy-6,7-dimethoxyflavone///LS-193892///FT-0620861///5,3'',4''-Trihydroxy-6,7-dimethoxyflavone///C10033///2-(3,4-Dihydroxy-phenyl)-5-hydroxy-6,7-dimethoxy-chromen-4-one///2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one///2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one",null,49206,"CHEBI:3719","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3719","A dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5, 3' and 4' respectively.","C17H14O7","HMDB02601","http://www.hmdb.ca/metabolites/HMDB02601",null,"InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","IMEYGBIXGJLUIS-UHFFFAOYSA-N",null,"C10033","http://www.genome.jp/dbget-bin/www_bget?C10033","LMPK12111227","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111227","CPD-15482",330.0739528,"Cirsiliol","InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","IMEYGBIXGJLUIS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3","IMEYGBIXGJLUIS-UHFFFAOYSA-N",0,1,0,160237,"http://pubchem.ncbi.nlm.nih.gov/compound/160237","chebi///lipidmaps///metacyc","Cirsiliol///34334-69-5///CHEMBL72637///3',4',5-Trihydroxy-6,7-dimethoxyflavone///6,7-Dimethoxy-5,3',4'-trihydroxyflavone///CHEBI:3719///3',4',5-trihydoxy-6,7-dimethoxyflavone///ST50331608///6,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONE///2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one///4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-///AC1Q6AIE///AC1L4N9W///SCHEMBL1614677///CTK8I3082///6-methoxyluteolin 7-methyl ether///ZINC4098510///AR-1E8915///AR-1E8916///BDBM50025321///LMPK12111227///ZINC04098510///AKOS025287589///MCULE-9854332110///HE005498///HE181170///5,3',4'-trihydroxy-6,7-dimethoxyflavone///LS-193892///FT-0620861///5,3'',4''-Trihydroxy-6,7-dimethoxyflavone///C10033///2-(3,4-Dihydroxy-phenyl)-5-hydroxy-6,7-dimethoxy-chromen-4-one///2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one///2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FMEHGPQTMOPUGM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.66E-5,"d":"5.66E-05"},"FMEHGPQTMOPUGM-UHFFFAOYSA-N",29664,"CHEBI:36532///CHEBI:19315","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19315","A thiol in which the sulfanyl group is attached to a phenyl group.","C17H14O7","HMDB02601","http://www.hmdb.ca/metabolites/HMDB02601",null,"InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","FMEHGPQTMOPUGM-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112752","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112752","CPD-14946",330.0739528,"Quercetin 3,3'-dimethyl ether","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","FMEHGPQTMOPUGM-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","FMEHGPQTMOPUGM-UHFFFAOYSA-N",0,1,0,5316900,"http://pubchem.ncbi.nlm.nih.gov/compound/5316900","lipidmaps///metacyc","Quercetin 3,3'-dimethyl ether///3,3'-Dimethylquercetin///3,3'-Di-O-methylquercetin///Quercetin-3,3-dimethyl ether///3,3'-Dimethoxyquercetin///NSC 254669///5,7,4'-Trihydroxy-3,3'-dimethoxyflavone///4382-17-6///AC1NSUVV///3,3'-Dimethylquercetol///UNII-J03N0KJ42I///Quercetin-3,3'-dimethylether///CHEMBL511363///J03N0KJ42I///Quercetin-3,3'-dimethyl ether///SCHEMBL1252850///3,3'-O-DIMETHYLQUERCETIN///FMEHGPQTMOPUGM-UHFFFAOYSA-N///LMPK12112752///NSC254669///NSC-254669///Flavone,5,7-trihydroxy-3,3'-dimethoxy-///HE205098///Flavone, 4',5,7-trihydroxy-3,3'-dimethoxy-///Flavone, 4',5,7-trihydroxy-3,3'-dimethoxy- (8CI)///5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy- (9CI)///4H-1-Benzopyran-4-one,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-///4H-1-Benzoyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-",null,29664,"CHEBI:36532///CHEBI:19315","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19315","A thiol in which the sulfanyl group is attached to a phenyl group.","C17H14O7","HMDB02601","http://www.hmdb.ca/metabolites/HMDB02601",null,"InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","FMEHGPQTMOPUGM-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112752","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112752","CPD-14946",330.0739528,"Quercetin 3,3'-dimethyl ether","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","FMEHGPQTMOPUGM-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3","FMEHGPQTMOPUGM-UHFFFAOYSA-N",0,1,0,5316900,"http://pubchem.ncbi.nlm.nih.gov/compound/5316900","lipidmaps///metacyc","Quercetin 3,3'-dimethyl ether///3,3'-Dimethylquercetin///3,3'-Di-O-methylquercetin///Quercetin-3,3-dimethyl ether///3,3'-Dimethoxyquercetin///NSC 254669///5,7,4'-Trihydroxy-3,3'-dimethoxyflavone///4382-17-6///AC1NSUVV///3,3'-Dimethylquercetol///UNII-J03N0KJ42I///Quercetin-3,3'-dimethylether///CHEMBL511363///J03N0KJ42I///Quercetin-3,3'-dimethyl ether///SCHEMBL1252850///3,3'-O-DIMETHYLQUERCETIN///FMEHGPQTMOPUGM-UHFFFAOYSA-N///LMPK12112752///NSC254669///NSC-254669///Flavone,5,7-trihydroxy-3,3'-dimethoxy-///HE205098///Flavone, 4',5,7-trihydroxy-3,3'-dimethoxy-///Flavone, 4',5,7-trihydroxy-3,3'-dimethoxy- (8CI)///5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy- (9CI)///4H-1-Benzopyran-4-one,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-///4H-1-Benzoyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FDKQAGATKAUCGK-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.1e-05,"d":"2.10E-05"},"FDKQAGATKAUCGK-UHFFFAOYSA-N",27581,"CHEBI:27904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27904","The D-enantiomer of erythrose.","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)14(20)15(21)17(23-2)16(12)24-11/h3-7,19-21H,1-2H3","FDKQAGATKAUCGK-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111454","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111454","ERYTHROSE",330.0739528,"5,6,7-Trihydroxy-8,4'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)14(20)15(21)17(23-2)16(12)24-11/h3-7,19-21H,1-2H3","FDKQAGATKAUCGK-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)14(20)15(21)17(23-2)16(12)24-11/h3-7,19-21H,1-2H3","FDKQAGATKAUCGK-UHFFFAOYSA-N",0,1,0,44258637,"http://pubchem.ncbi.nlm.nih.gov/compound/44258637","lipidmaps","5,6,7-Trihydroxy-8,4'-dimethoxyflavone///LMPK12111454",null,27581,"CHEBI:27904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27904","The D-enantiomer of erythrose.","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)14(20)15(21)17(23-2)16(12)24-11/h3-7,19-21H,1-2H3","FDKQAGATKAUCGK-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111454","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111454","ERYTHROSE",330.0739528,"5,6,7-Trihydroxy-8,4'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)14(20)15(21)17(23-2)16(12)24-11/h3-7,19-21H,1-2H3","FDKQAGATKAUCGK-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)14(20)15(21)17(23-2)16(12)24-11/h3-7,19-21H,1-2H3","FDKQAGATKAUCGK-UHFFFAOYSA-N",0,1,0,44258637,"http://pubchem.ncbi.nlm.nih.gov/compound/44258637","lipidmaps","5,6,7-Trihydroxy-8,4'-dimethoxyflavone///LMPK12111454",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FVFZGRNGSUVGKQ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.77E-5,"d":"5.77E-05"},"FVFZGRNGSUVGKQ-UHFFFAOYSA-N",31935,"CHEBI:27904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27904","The D-enantiomer of erythrose.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-15-4-8(3-12(21)17(15)23-2)13-7-11(20)16-10(19)5-9(18)6-14(16)24-13/h3-7,18-19,21H,1-2H3","FVFZGRNGSUVGKQ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12110879","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12110879","ERYTHROSE",330.0739528,"Apometzgerin","InChI=1S/C17H14O7/c1-22-15-4-8(3-12(21)17(15)23-2)13-7-11(20)16-10(19)5-9(18)6-14(16)24-13/h3-7,18-19,21H,1-2H3","FVFZGRNGSUVGKQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-15-4-8(3-12(21)17(15)23-2)13-7-11(20)16-10(19)5-9(18)6-14(16)24-13/h3-7,18-19,21H,1-2H3","FVFZGRNGSUVGKQ-UHFFFAOYSA-N",0,1,0,5488643,"http://pubchem.ncbi.nlm.nih.gov/compound/5488643","lipidmaps","Apometzgerin///Tricetin 3',4'-dimethyl ether///76900-87-3///5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)chromen-4-one///AC1NUQQS///AC1Q47IE///LMPK12110879///ZINC14644693///HE205090///KB-290716///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-///4H-1-BENZOPYRAN-4-ONE,5,7-DIHYDROXY-2-(3-HYDROXY-4,5-DIMETHOXYPHENYL) -",null,31935,"CHEBI:27904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27904","The D-enantiomer of erythrose.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-15-4-8(3-12(21)17(15)23-2)13-7-11(20)16-10(19)5-9(18)6-14(16)24-13/h3-7,18-19,21H,1-2H3","FVFZGRNGSUVGKQ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12110879","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12110879","ERYTHROSE",330.0739528,"Apometzgerin","InChI=1S/C17H14O7/c1-22-15-4-8(3-12(21)17(15)23-2)13-7-11(20)16-10(19)5-9(18)6-14(16)24-13/h3-7,18-19,21H,1-2H3","FVFZGRNGSUVGKQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-15-4-8(3-12(21)17(15)23-2)13-7-11(20)16-10(19)5-9(18)6-14(16)24-13/h3-7,18-19,21H,1-2H3","FVFZGRNGSUVGKQ-UHFFFAOYSA-N",0,1,0,5488643,"http://pubchem.ncbi.nlm.nih.gov/compound/5488643","lipidmaps","Apometzgerin///Tricetin 3',4'-dimethyl ether///76900-87-3///5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)chromen-4-one///AC1NUQQS///AC1Q47IE///LMPK12110879///ZINC14644693///HE205090///KB-290716///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-///4H-1-BENZOPYRAN-4-ONE,5,7-DIHYDROXY-2-(3-HYDROXY-4,5-DIMETHOXYPHENYL) -",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MGRHBGCZDYUXJH-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.45e-05,"d":"4.45E-05"},"MGRHBGCZDYUXJH-UHFFFAOYSA-N",73912,"CHEBI:86391","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86391","The (2S,3R)-stereoisomer of 2,3-dihydroxybutanoic acid.","C17H14O7","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C17H14O7/c1-22-15-11-10(16(23-2)17(24-3)14(15)21)12(19)7-5-4-6-8(18)9(7)13(11)20/h4-6,18,21H,1-3H3","MGRHBGCZDYUXJH-UHFFFAOYSA-N",{"$nulls":5},"CPD-9631",330.0739528,"1,7-dihydroxy-5,6,8-trimethoxyanthraquinone","InChI=1S/C17H14O7/c1-22-15-11-10(16(23-2)17(24-3)14(15)21)12(19)7-5-4-6-8(18)9(7)13(11)20/h4-6,18,21H,1-3H3","MGRHBGCZDYUXJH-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-15-11-10(16(23-2)17(24-3)14(15)21)12(19)7-5-4-6-8(18)9(7)13(11)20/h4-6,18,21H,1-3H3","MGRHBGCZDYUXJH-UHFFFAOYSA-N",0,1,0,25202320,"http://pubchem.ncbi.nlm.nih.gov/compound/25202320","metacyc","1,7-dihydroxy-5,6,8-trimethoxyanthraquinone",null,73912,"CHEBI:86391","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86391","The (2S,3R)-stereoisomer of 2,3-dihydroxybutanoic acid.","C17H14O7","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C17H14O7/c1-22-15-11-10(16(23-2)17(24-3)14(15)21)12(19)7-5-4-6-8(18)9(7)13(11)20/h4-6,18,21H,1-3H3","MGRHBGCZDYUXJH-UHFFFAOYSA-N",{"$nulls":5},"CPD-9631",330.0739528,"1,7-dihydroxy-5,6,8-trimethoxyanthraquinone","InChI=1S/C17H14O7/c1-22-15-11-10(16(23-2)17(24-3)14(15)21)12(19)7-5-4-6-8(18)9(7)13(11)20/h4-6,18,21H,1-3H3","MGRHBGCZDYUXJH-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-15-11-10(16(23-2)17(24-3)14(15)21)12(19)7-5-4-6-8(18)9(7)13(11)20/h4-6,18,21H,1-3H3","MGRHBGCZDYUXJH-UHFFFAOYSA-N",0,1,0,25202320,"http://pubchem.ncbi.nlm.nih.gov/compound/25202320","metacyc","1,7-dihydroxy-5,6,8-trimethoxyanthraquinone",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JQUOXVDGPYAXTH-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.57e-05,"d":"6.57E-05"},"JQUOXVDGPYAXTH-UHFFFAOYSA-N",56879,"CHEBI:86391","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86391","The (2S,3R)-stereoisomer of 2,3-dihydroxybutanoic acid.","C17H14O7","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C17H14O7/c1-22-11-7-10(19)12-13(20)14(21)15(24-17(12)16(11)23-2)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","JQUOXVDGPYAXTH-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12113157","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113157",null,330.0739528,"Herbacetin 7,8-dimethyl ether","InChI=1S/C17H14O7/c1-22-11-7-10(19)12-13(20)14(21)15(24-17(12)16(11)23-2)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","JQUOXVDGPYAXTH-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-7-10(19)12-13(20)14(21)15(24-17(12)16(11)23-2)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","JQUOXVDGPYAXTH-UHFFFAOYSA-N",0,1,0,14034221,"http://pubchem.ncbi.nlm.nih.gov/compound/14034221","lipidmaps","Herbacetin 7,8-dimethyl ether///3,5,4'-Trihydroxy-7,8-dimethoxyflavone///LMPK12113157",null,56879,"CHEBI:86391","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86391","The (2S,3R)-stereoisomer of 2,3-dihydroxybutanoic acid.","C17H14O7","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C17H14O7/c1-22-11-7-10(19)12-13(20)14(21)15(24-17(12)16(11)23-2)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","JQUOXVDGPYAXTH-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12113157","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113157",null,330.0739528,"Herbacetin 7,8-dimethyl ether","InChI=1S/C17H14O7/c1-22-11-7-10(19)12-13(20)14(21)15(24-17(12)16(11)23-2)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","JQUOXVDGPYAXTH-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-7-10(19)12-13(20)14(21)15(24-17(12)16(11)23-2)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","JQUOXVDGPYAXTH-UHFFFAOYSA-N",0,1,0,14034221,"http://pubchem.ncbi.nlm.nih.gov/compound/14034221","lipidmaps","Herbacetin 7,8-dimethyl ether///3,5,4'-Trihydroxy-7,8-dimethoxyflavone///LMPK12113157",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PFQSKXVNBUHPIW-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.88E-5,"d":"1.88E-05"},"PFQSKXVNBUHPIW-UHFFFAOYSA-N",93104,"CHEBI:86347","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86347","A  hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively.","C17H14O7","HMDB35598","http://www.hmdb.ca/metabolites/HMDB35598",null,"InChI=1S/C17H14O7/c1-21-9-5-10-14(7-4-11(19)23-17(7)22-10)15-13(9)6-2-3-8(18)12(6)16(20)24-15/h5,7,11,17,19H,2-4H2,1H3","PFQSKXVNBUHPIW-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397",null,330.0739528,"SCHEMBL12229000","InChI=1S/C17H14O7/c1-21-9-5-10-14(7-4-11(19)23-17(7)22-10)15-13(9)6-2-3-8(18)12(6)16(20)24-15/h5,7,11,17,19H,2-4H2,1H3","PFQSKXVNBUHPIW-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-21-9-5-10-14(7-4-11(19)23-17(7)22-10)15-13(9)6-2-3-8(18)12(6)16(20)24-15/h5,7,11,17,19H,2-4H2,1H3","PFQSKXVNBUHPIW-UHFFFAOYSA-N",0,1,0,14252429,"http://pubchem.ncbi.nlm.nih.gov/compound/14252429","hmdb","SCHEMBL12229000///5-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0;{2,9}.0;{3,7}.0;{13,17}]nonadeca-1,9,11,13(17)-tetraene-16,18-dione",null,93104,"CHEBI:86347","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86347","A  hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively.","C17H14O7","HMDB35598","http://www.hmdb.ca/metabolites/HMDB35598",null,"InChI=1S/C17H14O7/c1-21-9-5-10-14(7-4-11(19)23-17(7)22-10)15-13(9)6-2-3-8(18)12(6)16(20)24-15/h5,7,11,17,19H,2-4H2,1H3","PFQSKXVNBUHPIW-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397",null,330.0739528,"SCHEMBL12229000","InChI=1S/C17H14O7/c1-21-9-5-10-14(7-4-11(19)23-17(7)22-10)15-13(9)6-2-3-8(18)12(6)16(20)24-15/h5,7,11,17,19H,2-4H2,1H3","PFQSKXVNBUHPIW-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-21-9-5-10-14(7-4-11(19)23-17(7)22-10)15-13(9)6-2-3-8(18)12(6)16(20)24-15/h5,7,11,17,19H,2-4H2,1H3","PFQSKXVNBUHPIW-UHFFFAOYSA-N",0,1,0,14252429,"http://pubchem.ncbi.nlm.nih.gov/compound/14252429","hmdb","SCHEMBL12229000///5-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0;{2,9}.0;{3,7}.0;{13,17}]nonadeca-1,9,11,13(17)-tetraene-16,18-dione",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CNFKFBYQNXFUCI-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.2e-05,"d":"5.20E-05"},"CNFKFBYQNXFUCI-UHFFFAOYSA-N",16785,"CHEBI:86347","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86347","A  hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-14-7-12(21)15-11(20)6-13(24-17(15)16(14)23-2)9-5-8(18)3-4-10(9)19/h3-7,18-19,21H,1-2H3","CNFKFBYQNXFUCI-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111308","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111308","CPD0-1075",330.0739528,"LMPK12111308","InChI=1S/C17H14O7/c1-22-14-7-12(21)15-11(20)6-13(24-17(15)16(14)23-2)9-5-8(18)3-4-10(9)19/h3-7,18-19,21H,1-2H3","CNFKFBYQNXFUCI-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-14-7-12(21)15-11(20)6-13(24-17(15)16(14)23-2)9-5-8(18)3-4-10(9)19/h3-7,18-19,21H,1-2H3","CNFKFBYQNXFUCI-UHFFFAOYSA-N",0,1,0,21122623,"http://pubchem.ncbi.nlm.nih.gov/compound/21122623","lipidmaps","LMPK12111308///2-(2,5-Dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-4H-1-benzopyran-4-one",null,16785,"CHEBI:86347","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86347","A  hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-14-7-12(21)15-11(20)6-13(24-17(15)16(14)23-2)9-5-8(18)3-4-10(9)19/h3-7,18-19,21H,1-2H3","CNFKFBYQNXFUCI-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111308","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111308","CPD0-1075",330.0739528,"LMPK12111308","InChI=1S/C17H14O7/c1-22-14-7-12(21)15-11(20)6-13(24-17(15)16(14)23-2)9-5-8(18)3-4-10(9)19/h3-7,18-19,21H,1-2H3","CNFKFBYQNXFUCI-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-14-7-12(21)15-11(20)6-13(24-17(15)16(14)23-2)9-5-8(18)3-4-10(9)19/h3-7,18-19,21H,1-2H3","CNFKFBYQNXFUCI-UHFFFAOYSA-N",0,1,0,21122623,"http://pubchem.ncbi.nlm.nih.gov/compound/21122623","lipidmaps","LMPK12111308///2-(2,5-Dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-4H-1-benzopyran-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DPMVCMFEBYVTFB-QHHAFSJGSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.03E-4,"d":"2.03E-04"},"DPMVCMFEBYVTFB-QHHAFSJGSA-N",24097,"CHEBI:86371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86371","A omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively.","C17H14O7","HMDB31706","http://www.hmdb.ca/metabolites/HMDB31706",null,"InChI=1S/C17H14O7/c18-12-4-1-10(7-14(12)20)2-6-17(23)24-9-16(22)11-3-5-13(19)15(21)8-11/h1-8,18-21H,9H2/b6-2+","DPMVCMFEBYVTFB-QHHAFSJGSA-N",{"$nulls":3},"LMFA01050461","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050461","CPD-16714",330.0739528,"Petasiphenone","InChI=1S/C17H14O7/c18-12-4-1-10(7-14(12)20)2-6-17(23)24-9-16(22)11-3-5-13(19)15(21)8-11/h1-8,18-21H,9H2","DPMVCMFEBYVTFB-UHFFFAOYSA-N","InChI=1S/C17H14O7/c18-12-4-1-10(7-14(12)20)2-6-17(23)24-9-16(22)11-3-5-13(19)15(21)8-11/h1-8,18-21H,9H2/b6-2+","DPMVCMFEBYVTFB-QHHAFSJGSA-N",0,1,0,16066851,"http://pubchem.ncbi.nlm.nih.gov/compound/16066851","hmdb","Petasiphenone///UNII-80JLG0ZRHZ///80JLG0ZRHZ///3,4-Dihydroxyphenacyl caffeate///3,4-Dihydroxy-phenacyl caffeate///2-(3,4-dihydroxyphenyl)-2-oxoethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate///162616-81-1///2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 2-(3,4-dihydroxyphenyl)-2-oxoethyl ester, (2E)-///2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 2-(3,4-dihydroxyphenyl)-2-oxoethyl ester, (E)-",null,24097,"CHEBI:86371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86371","A omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively.","C17H14O7","HMDB31706","http://www.hmdb.ca/metabolites/HMDB31706",null,"InChI=1S/C17H14O7/c18-12-4-1-10(7-14(12)20)2-6-17(23)24-9-16(22)11-3-5-13(19)15(21)8-11/h1-8,18-21H,9H2/b6-2+","DPMVCMFEBYVTFB-QHHAFSJGSA-N",{"$nulls":3},"LMFA01050461","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050461","CPD-16714",330.0739528,"Petasiphenone","InChI=1S/C17H14O7/c18-12-4-1-10(7-14(12)20)2-6-17(23)24-9-16(22)11-3-5-13(19)15(21)8-11/h1-8,18-21H,9H2","DPMVCMFEBYVTFB-UHFFFAOYSA-N","InChI=1S/C17H14O7/c18-12-4-1-10(7-14(12)20)2-6-17(23)24-9-16(22)11-3-5-13(19)15(21)8-11/h1-8,18-21H,9H2/b6-2+","DPMVCMFEBYVTFB-QHHAFSJGSA-N",0,1,0,16066851,"http://pubchem.ncbi.nlm.nih.gov/compound/16066851","hmdb","Petasiphenone///UNII-80JLG0ZRHZ///80JLG0ZRHZ///3,4-Dihydroxyphenacyl caffeate///3,4-Dihydroxy-phenacyl caffeate///2-(3,4-dihydroxyphenyl)-2-oxoethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate///162616-81-1///2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 2-(3,4-dihydroxyphenyl)-2-oxoethyl ester, (2E)-///2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 2-(3,4-dihydroxyphenyl)-2-oxoethyl ester, (E)-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PGYHWYHNVHYXFQ-SSDOTTSWSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.9e-05,"d":"3.90E-05"},"PGYHWYHNVHYXFQ-SSDOTTSWSA-N",171312,"CHEBI:86371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86371","No description","C17H14O7","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C17H14O7/c1-7-4-9-5-10-14(11(19)6-12(22-3)15(10)20)16(24-8(2)18)13(9)17(21)23-7/h5-7H,4H2,1-3H3/t7-/m1/s1","PGYHWYHNVHYXFQ-SSDOTTSWSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMFA01050461","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050461","CPD-16714",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-7-4-9-5-10-14(11(19)6-12(22-3)15(10)20)16(24-8(2)18)13(9)17(21)23-7/h5-7H,4H2,1-3H3","PGYHWYHNVHYXFQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-7-4-9-5-10-14(11(19)6-12(22-3)15(10)20)16(24-8(2)18)13(9)17(21)23-7/h5-7H,4H2,1-3H3/t7-/m1/s1","PGYHWYHNVHYXFQ-SSDOTTSWSA-N",0,0,0,150929,"http://pubchem.ncbi.nlm.nih.gov/compound/150929","chebi///lipidmaps///metacyc///hmdb","2-Deoxytetronic acid///3,4-Dihydroxybutanoic acid///2-Deoxytetronate///3,4-DIHYDROXY-BUTANOIC ACID///(S)-3,4-Dihydroxybutanoate///(S)-3,4-Dihydroxybutanoic acid///(S)-3,4-Dihydroxy-butyric acid///1518-61-2///3,4-dihydroxy butyric acid///3,4-dihydroxybutanoate///51267-44-8///(S)-3,4-Dihydroxybutyric acid///Butanoic acid, 3,4-dihydroxy-, (3R)-///3,4-dihydroxybutanoicacid///3,4-dihydroxy-Butanoicacid///SCHEMBL415845///AC1L45B0///Butanoic acid, 3,4-dihydroxy-///CHEBI:86371///CTK1G8397///HMDB00337///AKOS006379374///CA005948///OR036851///OR226665///OR275974",null,171312,"CHEBI:86371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86371","No description","C17H14O7","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C17H14O7/c1-7-4-9-5-10-14(11(19)6-12(22-3)15(10)20)16(24-8(2)18)13(9)17(21)23-7/h5-7H,4H2,1-3H3/t7-/m1/s1","PGYHWYHNVHYXFQ-SSDOTTSWSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMFA01050461","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050461","CPD-16714",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-7-4-9-5-10-14(11(19)6-12(22-3)15(10)20)16(24-8(2)18)13(9)17(21)23-7/h5-7H,4H2,1-3H3","PGYHWYHNVHYXFQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-7-4-9-5-10-14(11(19)6-12(22-3)15(10)20)16(24-8(2)18)13(9)17(21)23-7/h5-7H,4H2,1-3H3/t7-/m1/s1","PGYHWYHNVHYXFQ-SSDOTTSWSA-N",0,0,0,150929,"http://pubchem.ncbi.nlm.nih.gov/compound/150929","chebi///lipidmaps///metacyc///hmdb","2-Deoxytetronic acid///3,4-Dihydroxybutanoic acid///2-Deoxytetronate///3,4-DIHYDROXY-BUTANOIC ACID///(S)-3,4-Dihydroxybutanoate///(S)-3,4-Dihydroxybutanoic acid///(S)-3,4-Dihydroxy-butyric acid///1518-61-2///3,4-dihydroxy butyric acid///3,4-dihydroxybutanoate///51267-44-8///(S)-3,4-Dihydroxybutyric acid///Butanoic acid, 3,4-dihydroxy-, (3R)-///3,4-dihydroxybutanoicacid///3,4-dihydroxy-Butanoicacid///SCHEMBL415845///AC1L45B0///Butanoic acid, 3,4-dihydroxy-///CHEBI:86371///CTK1G8397///HMDB00337///AKOS006379374///CA005948///OR036851///OR226665///OR275974",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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Isolated from Salvia tomentosa and Artemisia asiatica, it exhibits anti-allergic, anti-inflammatory and apoptosis inducing activties.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","GLAAQZFBFGEBPS-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMPK12111235","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111235",null,330.0739528,"Jaceosidin","InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","GLAAQZFBFGEBPS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","GLAAQZFBFGEBPS-UHFFFAOYSA-N",0,1,0,5379096,"http://pubchem.ncbi.nlm.nih.gov/compound/5379096","chebi///lipidmaps","Jaceosidin///18085-97-7///5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one///4',5,7-Trihydroxy-3',6-dimethoxyflavone///CHEBI:66103///5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-chromen-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-///JACEOSIDINE///AC1NTE3G///CHEMBL487601///SCHEMBL3960077///BDBM84984///CTK4D7727///GLAAQZFBFGEBPS-UHFFFAOYSA-N///9484AA///ANW-62561///LMPK12111235///SC3961///ZINC14779854///AKOS015917411///AC-7927///4CN-3058///AJ-65365///AK101903///BT000517///HE024783///4',5,7-Trihydroxy 3',6-dimethoxyflavone///AB0088285///KB-187977///TC-151306///FT-0686647///ST24044114///TL80090009///I14-9712///Q-100215///5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-",null,35851,"CHEBI:66103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66103","A trihydroxyflavone that is flavone with hydroxy groups at positions 5, 7 and 4' and methoxy groups at positions 3' and 6. Isolated from Salvia tomentosa and Artemisia asiatica, it exhibits anti-allergic, anti-inflammatory and apoptosis inducing activties.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","GLAAQZFBFGEBPS-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMPK12111235","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111235",null,330.0739528,"Jaceosidin","InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","GLAAQZFBFGEBPS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3","GLAAQZFBFGEBPS-UHFFFAOYSA-N",0,1,0,5379096,"http://pubchem.ncbi.nlm.nih.gov/compound/5379096","chebi///lipidmaps","Jaceosidin///18085-97-7///5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one///4',5,7-Trihydroxy-3',6-dimethoxyflavone///CHEBI:66103///5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-chromen-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-///JACEOSIDINE///AC1NTE3G///CHEMBL487601///SCHEMBL3960077///BDBM84984///CTK4D7727///GLAAQZFBFGEBPS-UHFFFAOYSA-N///9484AA///ANW-62561///LMPK12111235///SC3961///ZINC14779854///AKOS015917411///AC-7927///4CN-3058///AJ-65365///AK101903///BT000517///HE024783///4',5,7-Trihydroxy 3',6-dimethoxyflavone///AB0088285///KB-187977///TC-151306///FT-0686647///ST24044114///TL80090009///I14-9712///Q-100215///5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one #///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZXZFBFOIMQWFPM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.41E-5,"d":"5.41E-05"},"ZXZFBFOIMQWFPM-UHFFFAOYSA-N",158023,"CHEBI:21288","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21288","The L-enantiomer of erythrose.","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-8-5-11(19)14-12(6-8)24-13-7-23-15-9(3-2-4-10(15)18)17(13,21)16(14)20/h2-6,13,18-19,21H,7H2,1H3","ZXZFBFOIMQWFPM-UHFFFAOYSA-N",{"$nulls":3},"LMPK12060056","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12060056",null,330.0739528,"(-)-4,11,12a-Trihydroxy-9-methoxyrotenone","InChI=1S/C17H14O7/c1-22-8-5-11(19)14-12(6-8)24-13-7-23-15-9(3-2-4-10(15)18)17(13,21)16(14)20/h2-6,13,18-19,21H,7H2,1H3","ZXZFBFOIMQWFPM-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-5-11(19)14-12(6-8)24-13-7-23-15-9(3-2-4-10(15)18)17(13,21)16(14)20/h2-6,13,18-19,21H,7H2,1H3","ZXZFBFOIMQWFPM-UHFFFAOYSA-N",0,1,0,21676233,"http://pubchem.ncbi.nlm.nih.gov/compound/21676233","lipidmaps","(-)-4,11,12a-Trihydroxy-9-methoxyrotenone///LMPK12060056",null,158023,"CHEBI:21288","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21288","The L-enantiomer of erythrose.","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-8-5-11(19)14-12(6-8)24-13-7-23-15-9(3-2-4-10(15)18)17(13,21)16(14)20/h2-6,13,18-19,21H,7H2,1H3","ZXZFBFOIMQWFPM-UHFFFAOYSA-N",{"$nulls":3},"LMPK12060056","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12060056",null,330.0739528,"(-)-4,11,12a-Trihydroxy-9-methoxyrotenone","InChI=1S/C17H14O7/c1-22-8-5-11(19)14-12(6-8)24-13-7-23-15-9(3-2-4-10(15)18)17(13,21)16(14)20/h2-6,13,18-19,21H,7H2,1H3","ZXZFBFOIMQWFPM-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-5-11(19)14-12(6-8)24-13-7-23-15-9(3-2-4-10(15)18)17(13,21)16(14)20/h2-6,13,18-19,21H,7H2,1H3","ZXZFBFOIMQWFPM-UHFFFAOYSA-N",0,1,0,21676233,"http://pubchem.ncbi.nlm.nih.gov/compound/21676233","lipidmaps","(-)-4,11,12a-Trihydroxy-9-methoxyrotenone///LMPK12060056",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LOVMOOUQHWMIHZ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.54e-05,"d":"5.54E-05"},"LOVMOOUQHWMIHZ-UHFFFAOYSA-N",69544,"CHEBI:94078","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94078",null,"C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-12-3-8(4-13(23-2)16(12)20)5-14-17(21)15-10(19)6-9(18)7-11(15)24-14/h3-7,18-20H,1-2H3","LOVMOOUQHWMIHZ-UHFFFAOYSA-N",null,"C02022","http://www.genome.jp/dbget-bin/www_bget?C02022",null,null,"D-ERYTHRULOSE",330.0739528,"4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-benzofuranone","InChI=1S/C17H14O7/c1-22-12-3-8(4-13(23-2)16(12)20)5-14-17(21)15-10(19)6-9(18)7-11(15)24-14/h3-7,18-20H,1-2H3","LOVMOOUQHWMIHZ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-3-8(4-13(23-2)16(12)20)5-14-17(21)15-10(19)6-9(18)7-11(15)24-14/h3-7,18-20H,1-2H3","LOVMOOUQHWMIHZ-UHFFFAOYSA-N",0,1,0,5460177,"http://pubchem.ncbi.nlm.nih.gov/compound/5460177","chebi","D-Erythrulose///D-glycero-Tetrulose///496-55-9///(R)-1,3,4-Trihydroxybutan-2-one///(3R)-1,3,4-trihydroxybutan-2-one///UNII-09058VOU0Z///09058VOU0Z///Glycerotetrulose///D-Threulose///Erythrulose, D-///Erythrulose, (-)-///AC1NUSWI///D-Glycero-2-tetrulose///SCHEMBL15478///CHEBI:16023///CTK1D7733///ZINC901232///AKOS006372788///AJ-24344///AK130802///KB-209582///2-Butanone, 1,3,4-trihydroxy-, (3R)-///C02022",null,69544,"CHEBI:94078","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94078",null,"C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-22-12-3-8(4-13(23-2)16(12)20)5-14-17(21)15-10(19)6-9(18)7-11(15)24-14/h3-7,18-20H,1-2H3","LOVMOOUQHWMIHZ-UHFFFAOYSA-N",null,"C02022","http://www.genome.jp/dbget-bin/www_bget?C02022",null,null,"D-ERYTHRULOSE",330.0739528,"4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-benzofuranone","InChI=1S/C17H14O7/c1-22-12-3-8(4-13(23-2)16(12)20)5-14-17(21)15-10(19)6-9(18)7-11(15)24-14/h3-7,18-20H,1-2H3","LOVMOOUQHWMIHZ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-12-3-8(4-13(23-2)16(12)20)5-14-17(21)15-10(19)6-9(18)7-11(15)24-14/h3-7,18-20H,1-2H3","LOVMOOUQHWMIHZ-UHFFFAOYSA-N",0,1,0,5460177,"http://pubchem.ncbi.nlm.nih.gov/compound/5460177","chebi","D-Erythrulose///D-glycero-Tetrulose///496-55-9///(R)-1,3,4-Trihydroxybutan-2-one///(3R)-1,3,4-trihydroxybutan-2-one///UNII-09058VOU0Z///09058VOU0Z///Glycerotetrulose///D-Threulose///Erythrulose, D-///Erythrulose, (-)-///AC1NUSWI///D-Glycero-2-tetrulose///SCHEMBL15478///CHEBI:16023///CTK1D7733///ZINC901232///AKOS006372788///AJ-24344///AK130802///KB-209582///2-Butanone, 1,3,4-trihydroxy-, (3R)-///C02022",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JCMPRFCVZKOFIT-QGZVFWFLSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.06e-05,"d":"3.06E-05"},"JCMPRFCVZKOFIT-QGZVFWFLSA-N",53434,"CHEBI:15391","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15391","A thiol in which the sulfanyl group is attached to a phenyl group.","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1","JCMPRFCVZKOFIT-QGZVFWFLSA-N",null,"C03040","http://www.genome.jp/dbget-bin/www_bget?C03040",null,null,"CPD-1907",330.0739528,"(-)-Bisdechlorogeodin","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1","JCMPRFCVZKOFIT-QGZVFWFLSA-N",0,1,0,6857341,"http://pubchem.ncbi.nlm.nih.gov/compound/6857341","chebi///metacyc","(-)-Bisdechlorogeodin///(2R)-bisdechlorogeodin///59187-35-8///methyl (2R)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate///AC1OAGEZ///CHEBI:15391///ZINC6069877///C03040///methyl (2R)-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate",null,53434,"CHEBI:15391","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15391","A thiol in which the sulfanyl group is attached to a phenyl group.","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1","JCMPRFCVZKOFIT-QGZVFWFLSA-N",null,"C03040","http://www.genome.jp/dbget-bin/www_bget?C03040",null,null,"CPD-1907",330.0739528,"(-)-Bisdechlorogeodin","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3","JCMPRFCVZKOFIT-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1","JCMPRFCVZKOFIT-QGZVFWFLSA-N",0,1,0,6857341,"http://pubchem.ncbi.nlm.nih.gov/compound/6857341","chebi///metacyc","(-)-Bisdechlorogeodin///(2R)-bisdechlorogeodin///59187-35-8///methyl (2R)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate///AC1OAGEZ///CHEBI:15391///ZINC6069877///C03040///methyl (2R)-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C17H14O7/c1-6-3-8(19)12-14-11(6)9(20)4-10(21)13(14)16(23)17(24,15(12)22)5-7(2)18/h3-4,19-21,24H,5H2,1-2H3","TZARUQGWUTUJCN-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-3-8(19)12-14-11(6)9(20)4-10(21)13(14)16(23)17(24,15(12)22)5-7(2)18/h3-4,19-21,24H,5H2,1-2H3","TZARUQGWUTUJCN-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-3-8(19)12-14-11(6)9(20)4-10(21)13(14)16(23)17(24,15(12)22)5-7(2)18/h3-4,19-21,24H,5H2,1-2H3","TZARUQGWUTUJCN-UHFFFAOYSA-N",0,0,0,1044,"http://pubchem.ncbi.nlm.nih.gov/compound/1044","chebi///msmls///wikidata///metacyc///hmdb","Purine///9H-Purine///7H-Purine///120-73-0///Isopurine///1H-Purine///7H-Imidazo(4,5-d)pyrimidine///beta-Purine///Imidazo(4,5-d)pyrimidine///3,5,7-TRIAZAINDOLE///6H-Imidazo[4,5-d]pyrimidine///9H-Purine (VAN)///purin///purine-ring///Purine base///NSC 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description","C17H14O7","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C17H14O7/c1-6-3-8(19)12-14-11(6)9(20)4-10(21)13(14)16(23)17(24,15(12)22)5-7(2)18/h3-4,19-21,24H,5H2,1-2H3","TZARUQGWUTUJCN-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-3-8(19)12-14-11(6)9(20)4-10(21)13(14)16(23)17(24,15(12)22)5-7(2)18/h3-4,19-21,24H,5H2,1-2H3","TZARUQGWUTUJCN-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-3-8(19)12-14-11(6)9(20)4-10(21)13(14)16(23)17(24,15(12)22)5-7(2)18/h3-4,19-21,24H,5H2,1-2H3","TZARUQGWUTUJCN-UHFFFAOYSA-N",0,0,0,1044,"http://pubchem.ncbi.nlm.nih.gov/compound/1044","chebi///msmls///wikidata///metacyc///hmdb","Purine///9H-Purine///7H-Purine///120-73-0///Isopurine///1H-Purine///7H-Imidazo(4,5-d)pyrimidine///beta-Purine///Imidazo(4,5-d)pyrimidine///3,5,7-TRIAZAINDOLE///6H-Imidazo[4,5-d]pyrimidine///9H-Purine (VAN)///purin///purine-ring///Purine base///NSC 753///.beta.-Purine///3H-purine///6H-Imidazo(4,5-d)pyrimidine///1H-Purine (9CI)///X 128///UNII-W60KTZ3IZY///W60KTZ3IZY///{Imidazo[4,5-d]pyrimidine}///imidazopyrimidine///7H-Imidazol[4,5-d]pyrimidine///CHEBI:17258///pyrimidinoimidazole///{6H-Imidazo[4,5-d]pyrimidine}///KDCGOANMDULRCW-UHFFFAOYSA-N///{7H-Imidazo[4,} 5-d]pyrimidine///EINECS 204-421-2///MFCD00079221///AI3-50208///Imidazo[4,5-d]pyrimidine///51953-03-8///AC-907/25014050///3H-Imidazo(4,5-d)pyrimidine///7H-Imidazo[4,5-d]pyrimidine///3H-IMIDAZO[4,5-D]PYRIMIDINE///149297-77-8///3,7-Triazaindole///AC1L1ALN///bmse000454///SCHEMBL3157///ACMC-1C10Q///P55805_ALDRICH///P1655_SIGMA///CHEMBL302239///NSC753///SCHEMBL16858279///82580_FLUKA///CHEBI:35586///CHEBI:35588///CHEBI:35589///CTK0G9616///CTK4J5164///HMDB01366///7H-Imidazol[4,5-d]pyrimidine)///NSC-753///WLN: T56 BM DN FN HNJ///ZINC391913///ANW-17523///CI-279///SBB004288///ZINC00391913///AKOS006223506///AKOS015913555///AB03029///CS11899///MCULE-5098208325///QC-1484///AJ-21167///AK-46541///AN-43359///BR-46541///HE019832///HE301359///KB-80165///SC-09051///ST097427///ZB012117///AB0012579///DB-049810///KB-249886///LS-126410///4CH-007653///AM20080144///FT-0656827///LT03330124///P0541///ST24031575///3433-EP2269978A2///3433-EP2269985A2///3433-EP2269991A2///3433-EP2270008A1///3433-EP2270010A1///3433-EP2270015A1///3433-EP2270018A1///3433-EP2270505A1///3433-EP2272509A1///3433-EP2272517A1///3433-EP2272537A2///3433-EP2272813A2///3433-EP2272828A1///3433-EP2275395A2///3433-EP2275401A1///3433-EP2275411A2///3433-EP2275412A1///3433-EP2277876A1///3433-EP2279188A1///3433-EP2280000A1///3433-EP2280012A2///3433-EP2281563A1///3433-EP2281815A1///3433-EP2281818A1///3433-EP2281824A1///3433-EP2284150A2///3433-EP2284151A2///3433-EP2284152A2///3433-EP2284153A2///3433-EP2284155A2///3433-EP2284156A2///3433-EP2284157A1///3433-EP2284160A1///3433-EP2284164A2///3433-EP2284920A1///3433-EP2287140A2///3433-EP2287148A2///3433-EP2287150A2///3433-EP2289871A1///3433-EP2289890A1///3433-EP2289893A1///3433-EP2292586A2///3433-EP2292590A2///3433-EP2292593A2///3433-EP2292597A1///3433-EP2292604A2///3433-EP2292606A1///3433-EP2292614A1///3433-EP2292615A1///3433-EP2292617A1///3433-EP2292619A1///3433-EP2292630A1///3433-EP2295055A2///3433-EP2295416A2///3433-EP2295419A2///3433-EP2295429A1///3433-EP2295433A2///3433-EP2295441A2///3433-EP2295503A1///3433-EP2298732A1///3433-EP2298748A2///3433-EP2298755A1///3433-EP2298770A1///3433-EP2298780A1///3433-EP2301536A1///3433-EP2301538A1///3433-EP2301912A2///3433-EP2301913A1///3433-EP2301914A1///3433-EP2301916A2///3433-EP2301918A1///3433-EP2301928A1///3433-EP2301937A1///3433-EP2303883A1///3433-EP2305219A1///3433-EP2305250A1///3433-EP2305637A2///3433-EP2305640A2///3433-EP2305642A2///3433-EP2305643A1///3433-EP2305651A1///3433-EP2305668A1///3433-EP2305689A1///3433-EP2305808A1///3433-EP2308510A1///3433-EP2308562A2///3433-EP2308832A1///3433-EP2308833A2///3433-EP2308840A1///3433-EP2308848A1///3433-EP2308852A1///3433-EP2308854A1///3433-EP2308861A1///3433-EP2308863A1///3433-EP2311453A1///3433-EP2311455A1///3433-EP2311796A1///3433-EP2311797A1///3433-EP2311798A1///3433-EP2311799A1///3433-EP2311842A2///3433-EP2314588A1///3433-EP2314593A1///3433-EP2316452A1///3433-EP2316459A1///3433-EP2316470A2///3433-EP2316832A1///3433-EP2316833A1///3433-EP2316834A1///3433-EP2316974A1///3433-EP2371811A2///3433-EP2372804A1///3433-EP2374454A1///3433-EP2378585A1///3433-EP2380872A1///C15587///S-3174///72026-EP2308867A2///72026-EP2308870A2///103243-EP2301921A1///103243-EP2301926A1///138236-EP2292619A1///A804577///I14-4614///J-200113///1A6DB7C2-2EA6-42E1-B6EC-C3CC62C53D21///InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9///111055-93-7///273-25-6///273-26-7///915749-01-8",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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purine.","C17H14O7","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C17H14O7/c1-22-10-3-8(4-11(7-10)23-2)17-16(21)15(20)14-12(19)5-9(18)6-13(14)24-17/h3-7,18-19,21H,1-2H3","HEJAFZFLVQINJF-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587","LMPK12111659","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111659","PURINE",330.0739528,"Morelosin","InChI=1S/C17H14O7/c1-22-10-3-8(4-11(7-10)23-2)17-16(21)15(20)14-12(19)5-9(18)6-13(14)24-17/h3-7,18-19,21H,1-2H3","HEJAFZFLVQINJF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-10-3-8(4-11(7-10)23-2)17-16(21)15(20)14-12(19)5-9(18)6-13(14)24-17/h3-7,18-19,21H,1-2H3","HEJAFZFLVQINJF-UHFFFAOYSA-N",0,1,0,5492310,"http://pubchem.ncbi.nlm.nih.gov/compound/5492310","lipidmaps","Morelosin///4H-1-Benzopyran-4-one, 2-(3,5-dimethoxyphenyl)-3,5,7-trihydroxy-///62008-19-9///AC1NUT28///CTK2F4176///LMPK12111659///HE365149///3,5,7-Trihydroxy-3',5'-dimethoxyflavone///2-(3,5-dimethoxyphenyl)-3,5,7-trihydroxychromen-4-one",null,40564,"CHEBI:35589///CHEBI:17258///CHEBI:35588///CHEBI:35586","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35589///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17258///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35588///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35586","The 3H-tautomer of purine.///The 1H-tautomer of purine.///The 7H-tautomer of purine.///The 9H-tautomer of purine.","C17H14O7","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C17H14O7/c1-22-10-3-8(4-11(7-10)23-2)17-16(21)15(20)14-12(19)5-9(18)6-13(14)24-17/h3-7,18-19,21H,1-2H3","HEJAFZFLVQINJF-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587","LMPK12111659","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111659","PURINE",330.0739528,"Morelosin","InChI=1S/C17H14O7/c1-22-10-3-8(4-11(7-10)23-2)17-16(21)15(20)14-12(19)5-9(18)6-13(14)24-17/h3-7,18-19,21H,1-2H3","HEJAFZFLVQINJF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-10-3-8(4-11(7-10)23-2)17-16(21)15(20)14-12(19)5-9(18)6-13(14)24-17/h3-7,18-19,21H,1-2H3","HEJAFZFLVQINJF-UHFFFAOYSA-N",0,1,0,5492310,"http://pubchem.ncbi.nlm.nih.gov/compound/5492310","lipidmaps","Morelosin///4H-1-Benzopyran-4-one, 2-(3,5-dimethoxyphenyl)-3,5,7-trihydroxy-///62008-19-9///AC1NUT28///CTK2F4176///LMPK12111659///HE365149///3,5,7-Trihydroxy-3',5'-dimethoxyflavone///2-(3,5-dimethoxyphenyl)-3,5,7-trihydroxychromen-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KWMAWXWUGIEVDG-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.59e-05,"d":"5.59E-05"},"KWMAWXWUGIEVDG-UHFFFAOYSA-N",65103,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","KWMAWXWUGIEVDG-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12112870","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112870",null,330.0739528,"Eupalitin","InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","KWMAWXWUGIEVDG-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","KWMAWXWUGIEVDG-UHFFFAOYSA-N",0,1,0,5748611,"http://pubchem.ncbi.nlm.nih.gov/compound/5748611","lipidmaps///wikidata","Eupalitin///UNII-P5KF23690D///P5KF23690D///6,7-Dimethoxy-3,5,4'-trihydroxyflavone///29536-41-2///AC1NX8V7///SCHEMBL1144456///LMPK12112870///ZINC14779587///HE062473///HE332616///3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one///4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-",null,65103,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","KWMAWXWUGIEVDG-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12112870","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112870",null,330.0739528,"Eupalitin","InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","KWMAWXWUGIEVDG-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3","KWMAWXWUGIEVDG-UHFFFAOYSA-N",0,1,0,5748611,"http://pubchem.ncbi.nlm.nih.gov/compound/5748611","lipidmaps///wikidata","Eupalitin///UNII-P5KF23690D///P5KF23690D///6,7-Dimethoxy-3,5,4'-trihydroxyflavone///29536-41-2///AC1NX8V7///SCHEMBL1144456///LMPK12112870///ZINC14779587///HE062473///HE332616///3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one///4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UKLWSIGRPNPAPL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.15e-05,"d":"6.15E-05"},"UKLWSIGRPNPAPL-UHFFFAOYSA-N",177691,"CHEBI:75494","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75494","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6-12(19)10-11(17(24-3)13(6)20)15(22)9-7(14(10)21)4-5-8(18)16(9)23-2/h4-5,18-20H,1-3H3","UKLWSIGRPNPAPL-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",null,null,"CPD0-1378",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-12(19)10-11(17(24-3)13(6)20)15(22)9-7(14(10)21)4-5-8(18)16(9)23-2/h4-5,18-20H,1-3H3","UKLWSIGRPNPAPL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-12(19)10-11(17(24-3)13(6)20)15(22)9-7(14(10)21)4-5-8(18)16(9)23-2/h4-5,18-20H,1-3H3","UKLWSIGRPNPAPL-UHFFFAOYSA-N",0,0,0,101173,"http://pubchem.ncbi.nlm.nih.gov/compound/101173","chebi///metacyc","DL-Serine hydroxamate///2-Amino-N,3-dihydroxypropanamide///Propanamide, 2-amino-N,3-dihydroxy-///CHEBI:75494///55779-32-3///4370-83-6///N-hydroxyserinamide///(+-)-serine hydroxamate///AC1L2Q9F///AC1Q5QC9///S4503_SIGMA///CHEMBL568191///SCHEMBL2484491///AR-1L2049///NSC517349///AKOS006375343///NSC-517349///2-Amino-3-hydroxypropanehydroximic acid///OR284685///AMINOACIDHYDROXAMATESDL-SERINEHYDROXAMATE///AMINO ACID HYDROXAMATES DL-SERINE HYDROXAMATE",null,177691,"CHEBI:75494","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75494","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6-12(19)10-11(17(24-3)13(6)20)15(22)9-7(14(10)21)4-5-8(18)16(9)23-2/h4-5,18-20H,1-3H3","UKLWSIGRPNPAPL-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",null,null,"CPD0-1378",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-12(19)10-11(17(24-3)13(6)20)15(22)9-7(14(10)21)4-5-8(18)16(9)23-2/h4-5,18-20H,1-3H3","UKLWSIGRPNPAPL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-12(19)10-11(17(24-3)13(6)20)15(22)9-7(14(10)21)4-5-8(18)16(9)23-2/h4-5,18-20H,1-3H3","UKLWSIGRPNPAPL-UHFFFAOYSA-N",0,0,0,101173,"http://pubchem.ncbi.nlm.nih.gov/compound/101173","chebi///metacyc","DL-Serine hydroxamate///2-Amino-N,3-dihydroxypropanamide///Propanamide, 2-amino-N,3-dihydroxy-///CHEBI:75494///55779-32-3///4370-83-6///N-hydroxyserinamide///(+-)-serine hydroxamate///AC1L2Q9F///AC1Q5QC9///S4503_SIGMA///CHEMBL568191///SCHEMBL2484491///AR-1L2049///NSC517349///AKOS006375343///NSC-517349///2-Amino-3-hydroxypropanehydroximic acid///OR284685///AMINOACIDHYDROXAMATESDL-SERINEHYDROXAMATE///AMINO ACID HYDROXAMATES DL-SERINE HYDROXAMATE",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AFEOHOFUAGTTRM-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.58E-5,"d":"6.58E-05"},"AFEOHOFUAGTTRM-UHFFFAOYSA-N",1921,"CHEBI:75494","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75494","A hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(17(16)23-2)13(20)14(21)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","AFEOHOFUAGTTRM-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112869","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112869","CPD0-1378",330.0739528,"6-Hydroxykaempferol 5,6-dimethyl ether","InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(17(16)23-2)13(20)14(21)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","AFEOHOFUAGTTRM-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(17(16)23-2)13(20)14(21)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","AFEOHOFUAGTTRM-UHFFFAOYSA-N",0,1,0,44259770,"http://pubchem.ncbi.nlm.nih.gov/compound/44259770","lipidmaps","6-Hydroxykaempferol 5,6-dimethyl ether///LMPK12112869",null,1921,"CHEBI:75494","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75494","A hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(17(16)23-2)13(20)14(21)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","AFEOHOFUAGTTRM-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112869","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112869","CPD0-1378",330.0739528,"6-Hydroxykaempferol 5,6-dimethyl ether","InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(17(16)23-2)13(20)14(21)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","AFEOHOFUAGTTRM-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(17(16)23-2)13(20)14(21)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3","AFEOHOFUAGTTRM-UHFFFAOYSA-N",0,1,0,44259770,"http://pubchem.ncbi.nlm.nih.gov/compound/44259770","lipidmaps","6-Hydroxykaempferol 5,6-dimethyl ether///LMPK12112869",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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1354521","InChI=1S/C17H14O7/c1-22-13-4-3-8(5-10(13)18)9-7-24-17-14(15(9)21)11(19)6-12(20)16(17)23-2/h3-7,18-20H,1-2H3","GWHLXSNSYSNMEV-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-4-3-8(5-10(13)18)9-7-24-17-14(15(9)21)11(19)6-12(20)16(17)23-2/h3-7,18-20H,1-2H3","GWHLXSNSYSNMEV-UHFFFAOYSA-N",0,1,0,5745466,"http://pubchem.ncbi.nlm.nih.gov/compound/5745466","lipidmaps","BRN 1354521///3',5,7-Trihydroxy-4',8-dimethoxyisoflavone///5,7,3'-Trihydroxy-8,4'-dimethoxyisoflavone///5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-methoxy-///AC1NX6R3///SCHEMBL6338407///LMPK12050434///LS-39597///5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-methoxychromen-4-one///56419-18-2",null,38607,"CHEBI:82454","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82454","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-22-13-4-3-8(5-10(13)18)9-7-24-17-14(15(9)21)11(19)6-12(20)16(17)23-2/h3-7,18-20H,1-2H3","GWHLXSNSYSNMEV-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMPK12050434","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050434",null,330.0739528,"BRN 1354521","InChI=1S/C17H14O7/c1-22-13-4-3-8(5-10(13)18)9-7-24-17-14(15(9)21)11(19)6-12(20)16(17)23-2/h3-7,18-20H,1-2H3","GWHLXSNSYSNMEV-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-4-3-8(5-10(13)18)9-7-24-17-14(15(9)21)11(19)6-12(20)16(17)23-2/h3-7,18-20H,1-2H3","GWHLXSNSYSNMEV-UHFFFAOYSA-N",0,1,0,5745466,"http://pubchem.ncbi.nlm.nih.gov/compound/5745466","lipidmaps","BRN 1354521///3',5,7-Trihydroxy-4',8-dimethoxyisoflavone///5,7,3'-Trihydroxy-8,4'-dimethoxyisoflavone///5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-methoxy-///AC1NX6R3///SCHEMBL6338407///LMPK12050434///LS-39597///5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-methoxychromen-4-one///56419-18-2",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-6-11-13(17-9(23-6)5-10(18)24-17)14(19)7-3-4-8(22-2)15(20)12(7)16(11)21/h3-4,6,9,17,20H,5H2,1-2H3/t6-,9-,17+/m1/s1","CLXIMNXZNQOXNS-WEWYWXMASA-N",{"$nulls":6},330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-11-13(17-9(23-6)5-10(18)24-17)14(19)7-3-4-8(22-2)15(20)12(7)16(11)21/h3-4,6,9,17,20H,5H2,1-2H3","CLXIMNXZNQOXNS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-11-13(17-9(23-6)5-10(18)24-17)14(19)7-3-4-8(22-2)15(20)12(7)16(11)21/h3-4,6,9,17,20H,5H2,1-2H3/t6-,9-,17+/m1/s1","CLXIMNXZNQOXNS-WEWYWXMASA-N",0,0,0,519642,"http://pubchem.ncbi.nlm.nih.gov/compound/519642","hmdb","2-Vinylthiophene///1918-82-7///2-ethenylthiophene///Thiophene, 2-ethenyl-///ORNUPNRNNSVZTC-UHFFFAOYSA-N///2-viniylthiophene///2-vinyl-thiophene///2-Vinylthiophene #///AC1LASRZ///ACMC-209evh///SCHEMBL36752///Jsp003944///SCHEMBL12304091///CTK0H3582///ANW-23547///ZINC32150628///AKOS005064376///AM84662///NE46214///AJ-84786///AK-76634///CJ-17885///HE027944///SC-22334///AB0052365///KB-125151///ST2404547///4CH-017757///Z5482///I14-35739///F1967-3023",null,182733,null,null,"No description","C17H14O7","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C17H14O7/c1-6-11-13(17-9(23-6)5-10(18)24-17)14(19)7-3-4-8(22-2)15(20)12(7)16(11)21/h3-4,6,9,17,20H,5H2,1-2H3/t6-,9-,17+/m1/s1","CLXIMNXZNQOXNS-WEWYWXMASA-N",{"$nulls":6},330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-11-13(17-9(23-6)5-10(18)24-17)14(19)7-3-4-8(22-2)15(20)12(7)16(11)21/h3-4,6,9,17,20H,5H2,1-2H3","CLXIMNXZNQOXNS-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-11-13(17-9(23-6)5-10(18)24-17)14(19)7-3-4-8(22-2)15(20)12(7)16(11)21/h3-4,6,9,17,20H,5H2,1-2H3/t6-,9-,17+/m1/s1","CLXIMNXZNQOXNS-WEWYWXMASA-N",0,0,0,519642,"http://pubchem.ncbi.nlm.nih.gov/compound/519642","hmdb","2-Vinylthiophene///1918-82-7///2-ethenylthiophene///Thiophene, 2-ethenyl-///ORNUPNRNNSVZTC-UHFFFAOYSA-N///2-viniylthiophene///2-vinyl-thiophene///2-Vinylthiophene #///AC1LASRZ///ACMC-209evh///SCHEMBL36752///Jsp003944///SCHEMBL12304091///CTK0H3582///ANW-23547///ZINC32150628///AKOS005064376///AM84662///NE46214///AJ-84786///AK-76634///CJ-17885///HE027944///SC-22334///AB0052365///KB-125151///ST2404547///4CH-017757///Z5482///I14-35739///F1967-3023",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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oxide.","C17H14O7","HMDB37354","http://www.hmdb.ca/metabolites/HMDB37354",null,"InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","MHALJYZRPGYQSI-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112411","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112411","CPD-14949",330.0739528,"Dillenetin","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","MHALJYZRPGYQSI-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","MHALJYZRPGYQSI-UHFFFAOYSA-N",0,1,0,5487855,"http://pubchem.ncbi.nlm.nih.gov/compound/5487855","lipidmaps///metacyc///hmdb","Dillenetin///3',4'-Dimethoxyquercetin///UNII-S3Z5LJ2T0Y///3306-29-4///3,4-Dimethoxy-3,5,7-trihydroxyflavone///3,5,7-Trihydroxy-3',4'-dimethoxyflavone///AC1NUPXC///3',4'-dimethylquercetin///3',4'-O-dimethylquercetin///S3Z5LJ2T0Y///Ambap3306-29-4///SCHEMBL3211188///CHEMBL2043330///quercetin 3',4'-dimethyl ether///ZINC6018683///LMPK12112411///AK391306///HE005684///HE181209///2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxychromen-4-one///2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one///2-(3,4-Dimethoxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-",null,74082,"CHEBI:45389","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45389","The (R)-enantiomer of styrene oxide.","C17H14O7","HMDB37354","http://www.hmdb.ca/metabolites/HMDB37354",null,"InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","MHALJYZRPGYQSI-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112411","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112411","CPD-14949",330.0739528,"Dillenetin","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","MHALJYZRPGYQSI-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3","MHALJYZRPGYQSI-UHFFFAOYSA-N",0,1,0,5487855,"http://pubchem.ncbi.nlm.nih.gov/compound/5487855","lipidmaps///metacyc///hmdb","Dillenetin///3',4'-Dimethoxyquercetin///UNII-S3Z5LJ2T0Y///3306-29-4///3,4-Dimethoxy-3,5,7-trihydroxyflavone///3,5,7-Trihydroxy-3',4'-dimethoxyflavone///AC1NUPXC///3',4'-dimethylquercetin///3',4'-O-dimethylquercetin///S3Z5LJ2T0Y///Ambap3306-29-4///SCHEMBL3211188///CHEMBL2043330///quercetin 3',4'-dimethyl ether///ZINC6018683///LMPK12112411///AK391306///HE005684///HE181209///2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxychromen-4-one///2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one///2-(3,4-Dimethoxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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Known commonly as tricin, it is a constituent of rice bran and has been found to potently inhibit colon cancer cell growth.","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3","HRGUSFBJBOKSML-UHFFFAOYSA-N",{"$nulls":3},"LMPK12110873","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12110873","CPD-12572",330.0739528,"Tricin","InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3","HRGUSFBJBOKSML-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3","HRGUSFBJBOKSML-UHFFFAOYSA-N",0,1,0,5281702,"http://pubchem.ncbi.nlm.nih.gov/compound/5281702","lipidmaps///wikidata///metacyc///chebi","Tricin///UNII-D51JZL38TQ///5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one///CHEBI:59979///Tricetin 3',5'-di-methyl ether///3',5'-DIMETHOXY-4',5,7-TRIHYDROXYFLAVONE///5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromen-4-one///5,7,4'-trihydroxy-3',5'-dimethoxyflavone///3',5'-O-dimethyltricetin///5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one///AC1NQYXG///D51JZL38TQ///SCHEMBL44475///CHEMBL454320///Tricetin 3',5'-dimethyl ether///CTK4J5298///HRGUSFBJBOKSML-UHFFFAOYSA-N///LE023///ZINC5998961///LMPK12110873///NSC294579///STK694538///ZINC05998961///AKOS005606119///MCULE-9557900866///NSC 294579///NSC-294579///AK307306///AN-45519///EN000606///HE005344///HE348003///ST4145989///ST24044113///W1630///C10193///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-",null,43993,"CHEBI:60016///CHEBI:59979","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60016///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59979","The conjugate base of 3',5'-di-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3.///The 3',5'-di-O-methyl ether of tricetin.  Known commonly as tricin, it is a constituent of rice bran and has been found to potently inhibit colon cancer cell growth.","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3","HRGUSFBJBOKSML-UHFFFAOYSA-N",{"$nulls":3},"LMPK12110873","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12110873","CPD-12572",330.0739528,"Tricin","InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3","HRGUSFBJBOKSML-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3","HRGUSFBJBOKSML-UHFFFAOYSA-N",0,1,0,5281702,"http://pubchem.ncbi.nlm.nih.gov/compound/5281702","lipidmaps///wikidata///metacyc///chebi","Tricin///UNII-D51JZL38TQ///5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one///CHEBI:59979///Tricetin 3',5'-di-methyl ether///3',5'-DIMETHOXY-4',5,7-TRIHYDROXYFLAVONE///5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromen-4-one///5,7,4'-trihydroxy-3',5'-dimethoxyflavone///3',5'-O-dimethyltricetin///5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one///5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one///AC1NQYXG///D51JZL38TQ///SCHEMBL44475///CHEMBL454320///Tricetin 3',5'-dimethyl ether///CTK4J5298///HRGUSFBJBOKSML-UHFFFAOYSA-N///LE023///ZINC5998961///LMPK12110873///NSC294579///STK694538///ZINC05998961///AKOS005606119///MCULE-9557900866///NSC 294579///NSC-294579///AK307306///AN-45519///EN000606///HE005344///HE348003///ST4145989///ST24044113///W1630///C10193///4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,176184,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","No description","C17H14O7","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C17H14O7/c1-6-4-7-10(15(22)12(6)19)14(21)11-8(13(7)20)5-9(18)16(23-2)17(11)24-3/h4-5,18-19,22H,1-3H3","VRTPFKPLZCEFKF-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-4-7-10(15(22)12(6)19)14(21)11-8(13(7)20)5-9(18)16(23-2)17(11)24-3/h4-5,18-19,22H,1-3H3","VRTPFKPLZCEFKF-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-4-7-10(15(22)12(6)19)14(21)11-8(13(7)20)5-9(18)16(23-2)17(11)24-3/h4-5,18-19,22H,1-3H3","VRTPFKPLZCEFKF-UHFFFAOYSA-N",0,0,0,7410,"http://pubchem.ncbi.nlm.nih.gov/compound/7410","chebi///wikidata///metacyc///hmdb","ACETOPHENONE///1-Phenylethanone///Methyl phenyl ketone///98-86-2///Acetylbenzene///Ethanone, 1-phenyl-///Phenyl methyl ketone///Acetophenon///Hypnone///Benzoyl methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BWORNNDZQGOKBY-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.3e-05,"d":"8.30E-05"},"BWORNNDZQGOKBY-UHFFFAOYSA-N",12925,"CHEBI:67493","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67493","A dimethoxyflavone that is quercetin in which the hydroxy groups at positions 7 and 4 are replaced by methoxy groups. Isolated from Cyperus teneriffae, it exhibits anti-inflammatory activity.","C17H14O7","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3","BWORNNDZQGOKBY-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113","LMPK12112652","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112652","CPD-14948",330.0739528,"Ombuin","InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3","BWORNNDZQGOKBY-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3","BWORNNDZQGOKBY-UHFFFAOYSA-N",0,1,0,5320287,"http://pubchem.ncbi.nlm.nih.gov/compound/5320287","lipidmaps///wikidata///metacyc///chebi","Ombuin///4',7-Dimethylquercetin///4',7-Dimethoxy-3,3',5-trihydroxyflavone///7,4'-Di-O-methylquercetin///OMBUINE///CHEMBL75589///CHEBI:67493///BRN 0338215///3,5,3'-Trihydroxy-7,4'-dimethoxyflavone///4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-///FLAVONE, 4',7-DIMETHOXY-3,3',5-TRIHYDROXY-///3,5-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-methoxy-chromen-4-one///AC1NSZAJ///7,4'-dimethylquercetin///4'',7-dimethylquercetin///Ambap529-40-8///kaempferol-7,4'-dimethylether///quercetin 7,4'-dimethyl ether///SCHEMBL1252211///Quercetin-7,4'-Dimethyl Ether///CTK8J0348///quercetin-7,4''-dimethyl ether///ZINC1645590///BDBM50240614///LMPK12112652///NSC675952///NSC-675952///CJ-26550///HE024994///HE348996///LS-68977///ST24041236///5-18-05-00498 (Beilstein Handbook Reference)///3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one///3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-chromen-4-one///3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one",null,12925,"CHEBI:67493","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67493","A dimethoxyflavone that is quercetin in which the hydroxy groups at positions 7 and 4 are replaced by methoxy groups. Isolated from Cyperus teneriffae, it exhibits anti-inflammatory activity.","C17H14O7","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3","BWORNNDZQGOKBY-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113","LMPK12112652","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112652","CPD-14948",330.0739528,"Ombuin","InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3","BWORNNDZQGOKBY-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3","BWORNNDZQGOKBY-UHFFFAOYSA-N",0,1,0,5320287,"http://pubchem.ncbi.nlm.nih.gov/compound/5320287","lipidmaps///wikidata///metacyc///chebi","Ombuin///4',7-Dimethylquercetin///4',7-Dimethoxy-3,3',5-trihydroxyflavone///7,4'-Di-O-methylquercetin///OMBUINE///CHEMBL75589///CHEBI:67493///BRN 0338215///3,5,3'-Trihydroxy-7,4'-dimethoxyflavone///4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-///FLAVONE, 4',7-DIMETHOXY-3,3',5-TRIHYDROXY-///3,5-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-methoxy-chromen-4-one///AC1NSZAJ///7,4'-dimethylquercetin///4'',7-dimethylquercetin///Ambap529-40-8///kaempferol-7,4'-dimethylether///quercetin 7,4'-dimethyl ether///SCHEMBL1252211///Quercetin-7,4'-Dimethyl Ether///CTK8J0348///quercetin-7,4''-dimethyl ether///ZINC1645590///BDBM50240614///LMPK12112652///NSC675952///NSC-675952///CJ-26550///HE024994///HE348996///LS-68977///ST24041236///5-18-05-00498 (Beilstein Handbook Reference)///3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one///3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-chromen-4-one///3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SAQWNSJWKCJGKQ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.34e-05,"d":"4.34E-05"},"SAQWNSJWKCJGKQ-UHFFFAOYSA-N",111654,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","The (S)-enantiomer of styrene oxide.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-7-10(19)6-12(21)13-14(22)17(23-2)16(24-15(7)13)8-3-4-9(18)11(20)5-8/h3-6,18-21H,1-2H3","SAQWNSJWKCJGKQ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112723","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112723","CPD-13773",330.0739528,"8-C-Methylquercetin 3-methyl ether","InChI=1S/C17H14O7/c1-7-10(19)6-12(21)13-14(22)17(23-2)16(24-15(7)13)8-3-4-9(18)11(20)5-8/h3-6,18-21H,1-2H3","SAQWNSJWKCJGKQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-7-10(19)6-12(21)13-14(22)17(23-2)16(24-15(7)13)8-3-4-9(18)11(20)5-8/h3-6,18-21H,1-2H3","SAQWNSJWKCJGKQ-UHFFFAOYSA-N",0,1,0,44259679,"http://pubchem.ncbi.nlm.nih.gov/compound/44259679","lipidmaps","8-C-Methylquercetin 3-methyl ether///LMPK12112723",null,111654,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","The (S)-enantiomer of styrene oxide.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-7-10(19)6-12(21)13-14(22)17(23-2)16(24-15(7)13)8-3-4-9(18)11(20)5-8/h3-6,18-21H,1-2H3","SAQWNSJWKCJGKQ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112723","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112723","CPD-13773",330.0739528,"8-C-Methylquercetin 3-methyl ether","InChI=1S/C17H14O7/c1-7-10(19)6-12(21)13-14(22)17(23-2)16(24-15(7)13)8-3-4-9(18)11(20)5-8/h3-6,18-21H,1-2H3","SAQWNSJWKCJGKQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-7-10(19)6-12(21)13-14(22)17(23-2)16(24-15(7)13)8-3-4-9(18)11(20)5-8/h3-6,18-21H,1-2H3","SAQWNSJWKCJGKQ-UHFFFAOYSA-N",0,1,0,44259679,"http://pubchem.ncbi.nlm.nih.gov/compound/44259679","lipidmaps","8-C-Methylquercetin 3-methyl ether///LMPK12112723",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CWTCSQCPFXJPDL-SZQIBGDISA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.56E-5,"d":"1.56E-05"},"CWTCSQCPFXJPDL-SZQIBGDISA-N",19132,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","The (S)-enantiomer of styrene oxide.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c18-8-4-12-15-9(6-14(21)23-12)16(22)17(24-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-20,22H,6H2/t9-,16+,17+/m0/s1","CWTCSQCPFXJPDL-SZQIBGDISA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12020079","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12020079","CPD-13773",330.0739528,"Dryopterin","InChI=1S/C17H14O7/c18-8-4-12-15-9(6-14(21)23-12)16(22)17(24-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-20,22H,6H2","CWTCSQCPFXJPDL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c18-8-4-12-15-9(6-14(21)23-12)16(22)17(24-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-20,22H,6H2/t9-,16+,17+/m0/s1","CWTCSQCPFXJPDL-SZQIBGDISA-N",0,1,0,14889248,"http://pubchem.ncbi.nlm.nih.gov/compound/14889248","lipidmaps","Dryopterin///LMPK12020079",null,19132,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","The (S)-enantiomer of styrene oxide.","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c18-8-4-12-15-9(6-14(21)23-12)16(22)17(24-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-20,22H,6H2/t9-,16+,17+/m0/s1","CWTCSQCPFXJPDL-SZQIBGDISA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401","LMPK12020079","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12020079","CPD-13773",330.0739528,"Dryopterin","InChI=1S/C17H14O7/c18-8-4-12-15-9(6-14(21)23-12)16(22)17(24-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-20,22H,6H2","CWTCSQCPFXJPDL-UHFFFAOYSA-N","InChI=1S/C17H14O7/c18-8-4-12-15-9(6-14(21)23-12)16(22)17(24-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-20,22H,6H2/t9-,16+,17+/m0/s1","CWTCSQCPFXJPDL-SZQIBGDISA-N",0,1,0,14889248,"http://pubchem.ncbi.nlm.nih.gov/compound/14889248","lipidmaps","Dryopterin///LMPK12020079",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 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4-position.","C17H14O7","HMDB30811","http://www.hmdb.ca/metabolites/HMDB30811",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3","HLSIOUXODPWHFI-UHFFFAOYSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758","LMPK12113159","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113159","CPD-8773",330.0739528,"prudomestin","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3","HLSIOUXODPWHFI-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3","HLSIOUXODPWHFI-UHFFFAOYSA-N",0,1,0,10404353,"http://pubchem.ncbi.nlm.nih.gov/compound/10404353","lipidmaps///hmdb","prudomestin///3,5,7-Trihydroxy-4',8-dimethoxyflavone///3443-28-5///CHEMBL478812///CTK8I3203///LMPK12113159///ZINC14779724///HE062476///HE193216///W1659",null,42635,"CHEBI:28617","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28617","A tolualdehyde compound with the methyl substituent at the 4-position.","C17H14O7","HMDB30811","http://www.hmdb.ca/metabolites/HMDB30811",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3","HLSIOUXODPWHFI-UHFFFAOYSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758","LMPK12113159","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12113159","CPD-8773",330.0739528,"prudomestin","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3","HLSIOUXODPWHFI-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3","HLSIOUXODPWHFI-UHFFFAOYSA-N",0,1,0,10404353,"http://pubchem.ncbi.nlm.nih.gov/compound/10404353","lipidmaps///hmdb","prudomestin///3,5,7-Trihydroxy-4',8-dimethoxyflavone///3443-28-5///CHEMBL478812///CTK8I3203///LMPK12113159///ZINC14779724///HE062476///HE193216///W1659",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 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A","InChI=1S/C17H14O7/c1-22-13-5-9(11(19)6-14(13)23-2)10-7-24-15-4-8(18)3-12(20)16(15)17(10)21/h3-7,18-20H,1-2H3","XTQFIPOLABHASM-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-5-9(11(19)6-14(13)23-2)10-7-24-15-4-8(18)3-12(20)16(15)17(10)21/h3-7,18-20H,1-2H3","XTQFIPOLABHASM-UHFFFAOYSA-N",0,1,0,5492434,"http://pubchem.ncbi.nlm.nih.gov/compound/5492434","lipidmaps","2'-Hydroxy-5'-methoxybiochanin A///5,7,2'-Trihydroxy-4',5'-dimethoxyisoflavone///2'-Hmba///AC1NUT5T///LMPK12050334///HE205113///5,7-dihydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one///3-(2-Hydroxy-4,5-dimethoxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one///122127-74-6",null,143826,"CHEBI:28617","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28617","A tolualdehyde compound with the methyl substituent at the 4-position.","C17H14O7","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C17H14O7/c1-22-13-5-9(11(19)6-14(13)23-2)10-7-24-15-4-8(18)3-12(20)16(15)17(10)21/h3-7,18-20H,1-2H3","XTQFIPOLABHASM-UHFFFAOYSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758","LMPK12050334","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050334","CPD-8773",330.0739528,"2'-Hydroxy-5'-methoxybiochanin A","InChI=1S/C17H14O7/c1-22-13-5-9(11(19)6-14(13)23-2)10-7-24-15-4-8(18)3-12(20)16(15)17(10)21/h3-7,18-20H,1-2H3","XTQFIPOLABHASM-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-13-5-9(11(19)6-14(13)23-2)10-7-24-15-4-8(18)3-12(20)16(15)17(10)21/h3-7,18-20H,1-2H3","XTQFIPOLABHASM-UHFFFAOYSA-N",0,1,0,5492434,"http://pubchem.ncbi.nlm.nih.gov/compound/5492434","lipidmaps","2'-Hydroxy-5'-methoxybiochanin A///5,7,2'-Trihydroxy-4',5'-dimethoxyisoflavone///2'-Hmba///AC1NUT5T///LMPK12050334///HE205113///5,7-dihydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one///3-(2-Hydroxy-4,5-dimethoxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one///122127-74-6",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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ether","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-17(23-2)15(21)12-11(24-16)7-10(18)13(19)14(12)20/h3-7,18-20H,1-2H3","JQRLBMPXYSUXBB-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-17(23-2)15(21)12-11(24-16)7-10(18)13(19)14(12)20/h3-7,18-20H,1-2H3","JQRLBMPXYSUXBB-UHFFFAOYSA-N",0,1,0,6481478,"http://pubchem.ncbi.nlm.nih.gov/compound/6481478","lipidmaps","6-Hydroxykaempferol 3,4'-dimethyl ether///5,6,7-Trihydroxy-3,4'-dimethoxyflavone///5,6,7-trihydroxy-3-methoxy-2-(4-methoxyphenyl)chromen-4-one///AC1O5BJJ///SCHEMBL6563621///CTK7A3404///ZINC4716507///LMPK12112879///3,4'-Dimethoxy-5,6,7-trihydroxyflavone///5,6,7-Trihydroxy-3-methoxy-2-(4-methoxy-phenyl)-///4H-1-benzopyran-4-one, 5,6,7-trihydroxy-3-methoxy-2-(4-methoxyphenyl)-///5,6,7-TRIHYDROXY-3-METHOXY-2-(4-METHOXY-PHENYL)-CHROMEN-4-ONE",null,56867,"CHEBI:82454","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82454",null,"C17H14O7","HMDB38997","http://www.hmdb.ca/metabolites/HMDB38997",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-17(23-2)15(21)12-11(24-16)7-10(18)13(19)14(12)20/h3-7,18-20H,1-2H3","JQRLBMPXYSUXBB-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMPK12112879","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112879",null,330.0739528,"6-Hydroxykaempferol 3,4'-dimethyl ether","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-17(23-2)15(21)12-11(24-16)7-10(18)13(19)14(12)20/h3-7,18-20H,1-2H3","JQRLBMPXYSUXBB-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-17(23-2)15(21)12-11(24-16)7-10(18)13(19)14(12)20/h3-7,18-20H,1-2H3","JQRLBMPXYSUXBB-UHFFFAOYSA-N",0,1,0,6481478,"http://pubchem.ncbi.nlm.nih.gov/compound/6481478","lipidmaps","6-Hydroxykaempferol 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4.","C17H14O7","HMDB34009","http://www.hmdb.ca/metabolites/HMDB34009",null,"InChI=1S/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3","PCVFSIAOIHIYNK-UHFFFAOYSA-N",null,"C05627","http://www.genome.jp/dbget-bin/www_bget?C05627","LMPK12070106","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12070106","CPD-1075",330.0739528,"Trifolian","InChI=1S/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3","PCVFSIAOIHIYNK-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3","PCVFSIAOIHIYNK-UHFFFAOYSA-N",0,1,0,44257476,"http://pubchem.ncbi.nlm.nih.gov/compound/44257476","lipidmaps///hmdb","Trifolian///1,3-Dihydroxy-2-methoxy-8,9-methylenedioxypterocarpan///LMPK12070106///PL068427///15-METHOXY-5,7,11,19-TETRAOXAPENTACYCLO[10.8.0.0(2),(1)?.0?,?.0(1)(3),(1)?]ICOSA-2,4(8),9,13,15,17-HEXAENE-14,16-DIOL",null,92366,"CHEBI:1883","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1883","A member of the class of  phenols that is  styrene carrying a hydroxy substituent at position 4.","C17H14O7","HMDB34009","http://www.hmdb.ca/metabolites/HMDB34009",null,"InChI=1S/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3","PCVFSIAOIHIYNK-UHFFFAOYSA-N",null,"C05627","http://www.genome.jp/dbget-bin/www_bget?C05627","LMPK12070106","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12070106","CPD-1075",330.0739528,"Trifolian","InChI=1S/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3","PCVFSIAOIHIYNK-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3","PCVFSIAOIHIYNK-UHFFFAOYSA-N",0,1,0,44257476,"http://pubchem.ncbi.nlm.nih.gov/compound/44257476","lipidmaps///hmdb","Trifolian///1,3-Dihydroxy-2-methoxy-8,9-methylenedioxypterocarpan///LMPK12070106///PL068427///15-METHOXY-5,7,11,19-TETRAOXAPENTACYCLO[10.8.0.0(2),(1)?.0?,?.0(1)(3),(1)?]ICOSA-2,4(8),9,13,15,17-HEXAENE-14,16-DIOL",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MSLBFGWANLXSOK-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.42e-05,"d":"4.42E-05"},"MSLBFGWANLXSOK-UHFFFAOYSA-N",76889,"CHEBI:38961","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38961","A thiol in which the sulfanyl group is attached to a phenyl group.","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3","MSLBFGWANLXSOK-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112871","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112871","CPD-8132",330.0739528,"Betuletol","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3","MSLBFGWANLXSOK-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3","MSLBFGWANLXSOK-UHFFFAOYSA-N",0,1,0,5459196,"http://pubchem.ncbi.nlm.nih.gov/compound/5459196","lipidmaps","Betuletol///NSC641548///6,4'-Dimethoxy-3,5,7-trihydroxyflavone///Beturetol///AC1NUR9C///Oprea1_748279///CHEMBL311155///LMPK12112871///NSC-641548///HE337535///NCI60_014067///3,5,7-trihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one///35214-88-1",null,76889,"CHEBI:38961","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38961","A thiol in which the sulfanyl group is attached to a phenyl group.","C17H14O7","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3","MSLBFGWANLXSOK-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112871","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112871","CPD-8132",330.0739528,"Betuletol","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3","MSLBFGWANLXSOK-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3","MSLBFGWANLXSOK-UHFFFAOYSA-N",0,1,0,5459196,"http://pubchem.ncbi.nlm.nih.gov/compound/5459196","lipidmaps","Betuletol///NSC641548///6,4'-Dimethoxy-3,5,7-trihydroxyflavone///Beturetol///AC1NUR9C///Oprea1_748279///CHEMBL311155///LMPK12112871///NSC-641548///HE337535///NCI60_014067///3,5,7-trihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one///35214-88-1",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QXSBUADZOSXXPZ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.62e-05,"d":"5.62E-05"},"QXSBUADZOSXXPZ-UHFFFAOYSA-N",104152,"CHEBI:27434","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27434","A tolualdehyde compound with the methyl substituent at the 2-position.","C17H14O7","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)13(11)19)15(21)17(23-2)16(24-10)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QXSBUADZOSXXPZ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112868","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112868","CPD-8132",330.0739528,"6-Hydroxykaempferol 3,7-dimethyl ether","InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)13(11)19)15(21)17(23-2)16(24-10)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QXSBUADZOSXXPZ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)13(11)19)15(21)17(23-2)16(24-10)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QXSBUADZOSXXPZ-UHFFFAOYSA-N",0,1,0,13983730,"http://pubchem.ncbi.nlm.nih.gov/compound/13983730","lipidmaps","6-Hydroxykaempferol 3,7-dimethyl ether///5,6,4'-Trihydroxy-3,7-dimethoxyflavone///SCHEMBL1683376///LMPK12112868///4',5,6-Trihydroxy-3,7-dimethoxyflavone",null,104152,"CHEBI:27434","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27434","A tolualdehyde compound with the methyl substituent at the 2-position.","C17H14O7","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)13(11)19)15(21)17(23-2)16(24-10)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QXSBUADZOSXXPZ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12112868","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112868","CPD-8132",330.0739528,"6-Hydroxykaempferol 3,7-dimethyl ether","InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)13(11)19)15(21)17(23-2)16(24-10)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QXSBUADZOSXXPZ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)13(11)19)15(21)17(23-2)16(24-10)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3","QXSBUADZOSXXPZ-UHFFFAOYSA-N",0,1,0,13983730,"http://pubchem.ncbi.nlm.nih.gov/compound/13983730","lipidmaps","6-Hydroxykaempferol 3,7-dimethyl ether///5,6,4'-Trihydroxy-3,7-dimethoxyflavone///SCHEMBL1683376///LMPK12112868///4',5,6-Trihydroxy-3,7-dimethoxyflavone",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NMTDSSMVJNLVNU-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.07e-05,"d":"6.07E-05"},"NMTDSSMVJNLVNU-UHFFFAOYSA-N",82137,"CHEBI:27434","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27434","A tolualdehyde compound with the methyl substituent at the 2-position.","C17H14O7","HMDB41690","http://www.hmdb.ca/metabolites/HMDB41690",null,"InChI=1S/C17H14O7/c1-22-8-3-4-9(11(18)5-8)10-7-24-17-14(15(10)21)12(19)6-13(20)16(17)23-2/h3-7,18-20H,1-2H3","NMTDSSMVJNLVNU-UHFFFAOYSA-N",{"$nulls":6},330.0739528,"5,7-Dihydroxy-8,4'-dimethoxyisoflavone","InChI=1S/C17H14O7/c1-22-8-3-4-9(11(18)5-8)10-7-24-17-14(15(10)21)12(19)6-13(20)16(17)23-2/h3-7,18-20H,1-2H3","NMTDSSMVJNLVNU-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-3-4-9(11(18)5-8)10-7-24-17-14(15(10)21)12(19)6-13(20)16(17)23-2/h3-7,18-20H,1-2H3","NMTDSSMVJNLVNU-UHFFFAOYSA-N",0,1,0,10722,"http://pubchem.ncbi.nlm.nih.gov/compound/10722","hmdb","2-Methylbenzaldehyde///O-TOLUALDEHYDE///529-20-4///2-Tolualdehyde///o-Toluylaldehyde///2-Formyltoluene///o-Tolylaldehyde///o-Toluic aldehyde///o-Methylbenzaldehyde///Benzaldehyde, 2-methyl-///2-Methyl-Benzaldehyde///o-Methylbenazldehyde///Toluic aldehyde///UNII-Q7E5H6W6BG///NSC 103152///CCRIS 4735///CHEBI:27434///BTFQKIATRPGRBS-UHFFFAOYSA-N///EINECS 208-452-2///MFCD00003338///AI3-21918///DSSTox_CID_2051///DSSTox_RID_76470///DSSTox_GSID_22051///1334-78-7///CAS-529-20-4///o-Tolualdehyde, a///2-methyl benzaldehyde///PubChem15511///o-Tolualdehyde (8CI)///AC1Q2EVS///o-Tolualdehyde, stabilized///ACMC-209l2r///bmse000556///AC1L1VT5///O-METHYL BENZALDEHYDE///Q7E5H6W6BG///SCHEMBL58273///KSC178S2T///MLS002152916///W306801_ALDRICH///117552_ALDRICH///CHEMBL1487138///BDBM85648///CTK0H8929///HSDB 7690///TIMTEC-BB SBB040277///HMS3039B13///ZINC896726///EBD43108///STR03092///AKOS BBS-00003266///Tox21_201764///Tox21_303012///ANW-31585///LABOTEST-BB LT00932053///LABOTEST-BB LT03330800///LS-184///NSC103152///ZINC00896726///AKOS000119537///AS02777///CS19114///MCULE-2830937302///NSC-103152///PS-4581///NCGC00091709-01///NCGC00091709-02///NCGC00256526-01///NCGC00259313-01///AC-16954///AJ-24249///AK-65179///AN-45595///CJ-04496///KB-25071///OR025485///OR278972///SMR001224516///ZB015105///DB-021372///TR-018738///FT-0632309///ST24040883///T0566///Y6547///AZ0001-0313///A15625///C07214///W-109552///F2190-0586///UNII-ALC105UA3K component BTFQKIATRPGRBS-UHFFFAOYSA-N///InChI=1/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H",null,82137,"CHEBI:27434","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27434","A tolualdehyde compound with the methyl substituent at the 2-position.","C17H14O7","HMDB41690","http://www.hmdb.ca/metabolites/HMDB41690",null,"InChI=1S/C17H14O7/c1-22-8-3-4-9(11(18)5-8)10-7-24-17-14(15(10)21)12(19)6-13(20)16(17)23-2/h3-7,18-20H,1-2H3","NMTDSSMVJNLVNU-UHFFFAOYSA-N",{"$nulls":6},330.0739528,"5,7-Dihydroxy-8,4'-dimethoxyisoflavone","InChI=1S/C17H14O7/c1-22-8-3-4-9(11(18)5-8)10-7-24-17-14(15(10)21)12(19)6-13(20)16(17)23-2/h3-7,18-20H,1-2H3","NMTDSSMVJNLVNU-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-3-4-9(11(18)5-8)10-7-24-17-14(15(10)21)12(19)6-13(20)16(17)23-2/h3-7,18-20H,1-2H3","NMTDSSMVJNLVNU-UHFFFAOYSA-N",0,1,0,10722,"http://pubchem.ncbi.nlm.nih.gov/compound/10722","hmdb","2-Methylbenzaldehyde///O-TOLUALDEHYDE///529-20-4///2-Tolualdehyde///o-Toluylaldehyde///2-Formyltoluene///o-Tolylaldehyde///o-Toluic aldehyde///o-Methylbenzaldehyde///Benzaldehyde, 2-methyl-///2-Methyl-Benzaldehyde///o-Methylbenazldehyde///Toluic aldehyde///UNII-Q7E5H6W6BG///NSC 103152///CCRIS 4735///CHEBI:27434///BTFQKIATRPGRBS-UHFFFAOYSA-N///EINECS 208-452-2///MFCD00003338///AI3-21918///DSSTox_CID_2051///DSSTox_RID_76470///DSSTox_GSID_22051///1334-78-7///CAS-529-20-4///o-Tolualdehyde, a///2-methyl benzaldehyde///PubChem15511///o-Tolualdehyde (8CI)///AC1Q2EVS///o-Tolualdehyde, stabilized///ACMC-209l2r///bmse000556///AC1L1VT5///O-METHYL BENZALDEHYDE///Q7E5H6W6BG///SCHEMBL58273///KSC178S2T///MLS002152916///W306801_ALDRICH///117552_ALDRICH///CHEMBL1487138///BDBM85648///CTK0H8929///HSDB 7690///TIMTEC-BB SBB040277///HMS3039B13///ZINC896726///EBD43108///STR03092///AKOS BBS-00003266///Tox21_201764///Tox21_303012///ANW-31585///LABOTEST-BB LT00932053///LABOTEST-BB LT03330800///LS-184///NSC103152///ZINC00896726///AKOS000119537///AS02777///CS19114///MCULE-2830937302///NSC-103152///PS-4581///NCGC00091709-01///NCGC00091709-02///NCGC00256526-01///NCGC00259313-01///AC-16954///AJ-24249///AK-65179///AN-45595///CJ-04496///KB-25071///OR025485///OR278972///SMR001224516///ZB015105///DB-021372///TR-018738///FT-0632309///ST24040883///T0566///Y6547///AZ0001-0313///A15625///C07214///W-109552///F2190-0586///UNII-ALC105UA3K component BTFQKIATRPGRBS-UHFFFAOYSA-N///InChI=1/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6-4-8(18)14-12-7(2)13(17(21)22)9(23-3)5-10(12)24-15(14)11(6)16(19)20/h4-5,18H,1-3H3,(H,19,20)(H,21,22)","WAQJYQQMZXSGED-UHFFFAOYSA-N",null,"c03743","http://www.genome.jp/dbget-bin/www_bget?c03743",null,null,"1235-TETRAHYDROXYBENZENE",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-4-8(18)14-12-7(2)13(17(21)22)9(23-3)5-10(12)24-15(14)11(6)16(19)20/h4-5,18H,1-3H3,(H,19,20)(H,21,22)","WAQJYQQMZXSGED-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-4-8(18)14-12-7(2)13(17(21)22)9(23-3)5-10(12)24-15(14)11(6)16(19)20/h4-5,18H,1-3H3,(H,19,20)(H,21,22)","WAQJYQQMZXSGED-UHFFFAOYSA-N",0,0,0,12,"http://pubchem.ncbi.nlm.nih.gov/compound/12","chebi///wikidata///metacyc","1,2,3,5-tetrahydroxybenzene///1,2,3,5-Benzenetetrol///benzene-1,2,3,5-tetrol///634-94-6///5-hydroxypyrogallol///C03743///AC1Q79ZN///SCHEMBL67497///AC1L18A1///CHEBI:16746///RDJUHLUBPADHNP-UHFFFAOYSA-N///KST-1B6889///ZINC901826///AR-1B5201///ZINC00901826///AKOS006312269///OR038909///A8823",null,186853,"CHEBI:16746","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16746","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-6-4-8(18)14-12-7(2)13(17(21)22)9(23-3)5-10(12)24-15(14)11(6)16(19)20/h4-5,18H,1-3H3,(H,19,20)(H,21,22)","WAQJYQQMZXSGED-UHFFFAOYSA-N",null,"c03743","http://www.genome.jp/dbget-bin/www_bget?c03743",null,null,"1235-TETRAHYDROXYBENZENE",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-6-4-8(18)14-12-7(2)13(17(21)22)9(23-3)5-10(12)24-15(14)11(6)16(19)20/h4-5,18H,1-3H3,(H,19,20)(H,21,22)","WAQJYQQMZXSGED-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-6-4-8(18)14-12-7(2)13(17(21)22)9(23-3)5-10(12)24-15(14)11(6)16(19)20/h4-5,18H,1-3H3,(H,19,20)(H,21,22)","WAQJYQQMZXSGED-UHFFFAOYSA-N",0,0,0,12,"http://pubchem.ncbi.nlm.nih.gov/compound/12","chebi///wikidata///metacyc","1,2,3,5-tetrahydroxybenzene///1,2,3,5-Benzenetetrol///benzene-1,2,3,5-tetrol///634-94-6///5-hydroxypyrogallol///C03743///AC1Q79ZN///SCHEMBL67497///AC1L18A1///CHEBI:16746///RDJUHLUBPADHNP-UHFFFAOYSA-N///KST-1B6889///ZINC901826///AR-1B5201///ZINC00901826///AKOS006312269///OR038909///A8823",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-2-9(19)7-5-11(21)13-14(15(7)22)16(23)8-3-6(18)4-10(20)12(8)17(13)24/h3-5,9,18-22H,2H2,1H3","KNXPRTSTCMKAHJ-UHFFFAOYSA-N",null,"c03743","http://www.genome.jp/dbget-bin/www_bget?c03743",null,null,"1235-TETRAHYDROXYBENZENE",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-2-9(19)7-5-11(21)13-14(15(7)22)16(23)8-3-6(18)4-10(20)12(8)17(13)24/h3-5,9,18-22H,2H2,1H3","KNXPRTSTCMKAHJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-2-9(19)7-5-11(21)13-14(15(7)22)16(23)8-3-6(18)4-10(20)12(8)17(13)24/h3-5,9,18-22H,2H2,1H3","KNXPRTSTCMKAHJ-UHFFFAOYSA-N",0,0,0,12,"http://pubchem.ncbi.nlm.nih.gov/compound/12","chebi///wikidata///metacyc","1,2,3,5-tetrahydroxybenzene///1,2,3,5-Benzenetetrol///benzene-1,2,3,5-tetrol///634-94-6///5-hydroxypyrogallol///C03743///AC1Q79ZN///SCHEMBL67497///AC1L18A1///CHEBI:16746///RDJUHLUBPADHNP-UHFFFAOYSA-N///KST-1B6889///ZINC901826///AR-1B5201///ZINC00901826///AKOS006312269///OR038909///A8823",null,176159,"CHEBI:16746","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16746","No description","C17H14O7",{"$nulls":3},"InChI=1S/C17H14O7/c1-2-9(19)7-5-11(21)13-14(15(7)22)16(23)8-3-6(18)4-10(20)12(8)17(13)24/h3-5,9,18-22H,2H2,1H3","KNXPRTSTCMKAHJ-UHFFFAOYSA-N",null,"c03743","http://www.genome.jp/dbget-bin/www_bget?c03743",null,null,"1235-TETRAHYDROXYBENZENE",330.0739528,"Untitled","InChI=1S/C17H14O7/c1-2-9(19)7-5-11(21)13-14(15(7)22)16(23)8-3-6(18)4-10(20)12(8)17(13)24/h3-5,9,18-22H,2H2,1H3","KNXPRTSTCMKAHJ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-2-9(19)7-5-11(21)13-14(15(7)22)16(23)8-3-6(18)4-10(20)12(8)17(13)24/h3-5,9,18-22H,2H2,1H3","KNXPRTSTCMKAHJ-UHFFFAOYSA-N",0,0,0,12,"http://pubchem.ncbi.nlm.nih.gov/compound/12","chebi///wikidata///metacyc","1,2,3,5-tetrahydroxybenzene///1,2,3,5-Benzenetetrol///benzene-1,2,3,5-tetrol///634-94-6///5-hydroxypyrogallol///C03743///AC1Q79ZN///SCHEMBL67497///AC1L18A1///CHEBI:16746///RDJUHLUBPADHNP-UHFFFAOYSA-N///KST-1B6889///ZINC901826///AR-1B5201///ZINC00901826///AKOS006312269///OR038909///A8823",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C12H12F6N2O2",{"$nulls":3},"InChI=1S/C12H12F6N2O2/c1-2-10(11(13,14)15,12(16,17)18)20-9(22)19-7-3-5-8(21)6-4-7/h3-6,21H,2H2,1H3,(H2,19,20,22)","SIMJYJFBVOCOOU-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",330.0802969,"1-(4-hydroxyphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea","InChI=1S/C12H12F6N2O2/c1-2-10(11(13,14)15,12(16,17)18)20-9(22)19-7-3-5-8(21)6-4-7/h3-6,21H,2H2,1H3,(H2,19,20,22)","SIMJYJFBVOCOOU-UHFFFAOYSA-N","InChI=1S/C12H12F6N2O2/c1-2-10(11(13,14)15,12(16,17)18)20-9(22)19-7-3-5-8(21)6-4-7/h3-6,21H,2H2,1H3,(H2,19,20,22)","SIMJYJFBVOCOOU-UHFFFAOYSA-N",0,1,0,660323,"http://pubchem.ncbi.nlm.nih.gov/compound/660323","chebi","1-(4-hydroxyphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea///SMR000041148///AC1LD2RO///MLS000038680///CHEMBL1335040///STOCK2S-79945///HMS2275M18///ZINC547721///STL333009///ZINC00547721///AKOS022105034///MCULE-5424333561///NCGC00020746-01///NCGC00020746-02",null,113564,"CHEBI:121536","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:121536","No description","C12H12F6N2O2",{"$nulls":3},"InChI=1S/C12H12F6N2O2/c1-2-10(11(13,14)15,12(16,17)18)20-9(22)19-7-3-5-8(21)6-4-7/h3-6,21H,2H2,1H3,(H2,19,20,22)","SIMJYJFBVOCOOU-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1075",330.0802969,"1-(4-hydroxyphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea","InChI=1S/C12H12F6N2O2/c1-2-10(11(13,14)15,12(16,17)18)20-9(22)19-7-3-5-8(21)6-4-7/h3-6,21H,2H2,1H3,(H2,19,20,22)","SIMJYJFBVOCOOU-UHFFFAOYSA-N","InChI=1S/C12H12F6N2O2/c1-2-10(11(13,14)15,12(16,17)18)20-9(22)19-7-3-5-8(21)6-4-7/h3-6,21H,2H2,1H3,(H2,19,20,22)","SIMJYJFBVOCOOU-UHFFFAOYSA-N",0,1,0,660323,"http://pubchem.ncbi.nlm.nih.gov/compound/660323","chebi","1-(4-hydroxyphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea///SMR000041148///AC1LD2RO///MLS000038680///CHEMBL1335040///STOCK2S-79945///HMS2275M18///ZINC547721///STL333009///ZINC00547721///AKOS022105034///MCULE-5424333561///NCGC00020746-01///NCGC00020746-02",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C15H23BrO3",{"$nulls":3},"InChI=1S/C15H23BrO3/c1-13(2)9-6-11-15(19-11)8-17-7-12(15)18-14(9,3)5-4-10(13)16/h9-12H,4-8H2,1-3H3/t9-,10-,11+,12-,14-,15+/m0/s1","HSBJGVQMPSDWKN-UVGOUCATSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},330.0830567,"Untitled","InChI=1S/C15H23BrO3/c1-13(2)9-6-11-15(19-11)8-17-7-12(15)18-14(9,3)5-4-10(13)16/h9-12H,4-8H2,1-3H3","HSBJGVQMPSDWKN-UHFFFAOYSA-N","InChI=1S/C15H23BrO3/c1-13(2)9-6-11-15(19-11)8-17-7-12(15)18-14(9,3)5-4-10(13)16/h9-12H,4-8H2,1-3H3/t9-,10-,11+,12-,14-,15+/m0/s1","HSBJGVQMPSDWKN-UVGOUCATSA-N",0,0,0,13361,"http://pubchem.ncbi.nlm.nih.gov/compound/13361","chebi","Phosphonic acid dimethyl///Dimethoxyphosphinylradical",null,193818,"CHEBI:82454","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82454","No description","C15H23BrO3",{"$nulls":3},"InChI=1S/C15H23BrO3/c1-13(2)9-6-11-15(19-11)8-17-7-12(15)18-14(9,3)5-4-10(13)16/h9-12H,4-8H2,1-3H3/t9-,10-,11+,12-,14-,15+/m0/s1","HSBJGVQMPSDWKN-UVGOUCATSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},330.0830567,"Untitled","InChI=1S/C15H23BrO3/c1-13(2)9-6-11-15(19-11)8-17-7-12(15)18-14(9,3)5-4-10(13)16/h9-12H,4-8H2,1-3H3","HSBJGVQMPSDWKN-UHFFFAOYSA-N","InChI=1S/C15H23BrO3/c1-13(2)9-6-11-15(19-11)8-17-7-12(15)18-14(9,3)5-4-10(13)16/h9-12H,4-8H2,1-3H3/t9-,10-,11+,12-,14-,15+/m0/s1","HSBJGVQMPSDWKN-UVGOUCATSA-N",0,0,0,13361,"http://pubchem.ncbi.nlm.nih.gov/compound/13361","chebi","Phosphonic acid dimethyl///Dimethoxyphosphinylradical",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C15H23BrO3","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C15H23BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h4,10-13,17H,5-8H2,1-3H3/t10-,11-,12-,13-,15-/m0/s1","VWPMNNGYNDUDNN-CXOVXGEYSA-N",{"$nulls":6},330.0830567,"Untitled","InChI=1S/C15H23BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h4,10-13,17H,5-8H2,1-3H3","VWPMNNGYNDUDNN-UHFFFAOYSA-N","InChI=1S/C15H23BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h4,10-13,17H,5-8H2,1-3H3/t10-,11-,12-,13-,15-/m0/s1","VWPMNNGYNDUDNN-CXOVXGEYSA-N",0,0,0,519642,"http://pubchem.ncbi.nlm.nih.gov/compound/519642","hmdb","2-Vinylthiophene///1918-82-7///2-ethenylthiophene///Thiophene, 2-ethenyl-///ORNUPNRNNSVZTC-UHFFFAOYSA-N///2-viniylthiophene///2-vinyl-thiophene///2-Vinylthiophene #///AC1LASRZ///ACMC-209evh///SCHEMBL36752///Jsp003944///SCHEMBL12304091///CTK0H3582///ANW-23547///ZINC32150628///AKOS005064376///AM84662///NE46214///AJ-84786///AK-76634///CJ-17885///HE027944///SC-22334///AB0052365///KB-125151///ST2404547///4CH-017757///Z5482///I14-35739///F1967-3023",null,190540,null,null,"No description","C15H23BrO3","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C15H23BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h4,10-13,17H,5-8H2,1-3H3/t10-,11-,12-,13-,15-/m0/s1","VWPMNNGYNDUDNN-CXOVXGEYSA-N",{"$nulls":6},330.0830567,"Untitled","InChI=1S/C15H23BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h4,10-13,17H,5-8H2,1-3H3","VWPMNNGYNDUDNN-UHFFFAOYSA-N","InChI=1S/C15H23BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h4,10-13,17H,5-8H2,1-3H3/t10-,11-,12-,13-,15-/m0/s1","VWPMNNGYNDUDNN-CXOVXGEYSA-N",0,0,0,519642,"http://pubchem.ncbi.nlm.nih.gov/compound/519642","hmdb","2-Vinylthiophene///1918-82-7///2-ethenylthiophene///Thiophene, 2-ethenyl-///ORNUPNRNNSVZTC-UHFFFAOYSA-N///2-viniylthiophene///2-vinyl-thiophene///2-Vinylthiophene 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description","C15H23BrO3","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C15H23BrO3/c1-13(2)10(16)6-12-15(4,19-13)8-5-11-14(3,18-12)7-9(8)17-11/h8-12H,5-7H2,1-4H3/t8-,9+,10-,11+,12-,14?,15-/m1/s1","FWEJHCOQUTYHDL-ULQOTNCJSA-N",{"$nulls":5},"CPD-17102",330.0830567,"Untitled","InChI=1S/C15H23BrO3/c1-13(2)10(16)6-12-15(4,19-13)8-5-11-14(3,18-12)7-9(8)17-11/h8-12H,5-7H2,1-4H3","FWEJHCOQUTYHDL-UHFFFAOYSA-N","InChI=1S/C15H23BrO3/c1-13(2)10(16)6-12-15(4,19-13)8-5-11-14(3,18-12)7-9(8)17-11/h8-12H,5-7H2,1-4H3/t8-,9+,10-,11+,12-,14?,15-/m1/s1","FWEJHCOQUTYHDL-ULQOTNCJSA-N",0,0,0,86290101,"http://pubchem.ncbi.nlm.nih.gov/compound/86290101","chebi///metacyc","5-(dihydroxymethyl)furan-2-carbaldehyde///SCHEMBL4732744///CHEBI:83386///2-(dihydroxymethyl)-5-formylfuran///5-(dihydroxymethyl)-2-furaldehyde///5-(dihydroxymethyl)-2-furancarbaldehyde///5-(dihydroxymethyl)-2-furancarboxaldehyde///C20900",null,188565,"CHEBI:83386","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83386","No description","C15H23BrO3","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C15H23BrO3/c1-13(2)10(16)6-12-15(4,19-13)8-5-11-14(3,18-12)7-9(8)17-11/h8-12H,5-7H2,1-4H3/t8-,9+,10-,11+,12-,14?,15-/m1/s1","FWEJHCOQUTYHDL-ULQOTNCJSA-N",{"$nulls":5},"CPD-17102",330.0830567,"Untitled","InChI=1S/C15H23BrO3/c1-13(2)10(16)6-12-15(4,19-13)8-5-11-14(3,18-12)7-9(8)17-11/h8-12H,5-7H2,1-4H3","FWEJHCOQUTYHDL-UHFFFAOYSA-N","InChI=1S/C15H23BrO3/c1-13(2)10(16)6-12-15(4,19-13)8-5-11-14(3,18-12)7-9(8)17-11/h8-12H,5-7H2,1-4H3/t8-,9+,10-,11+,12-,14?,15-/m1/s1","FWEJHCOQUTYHDL-ULQOTNCJSA-N",0,0,0,86290101,"http://pubchem.ncbi.nlm.nih.gov/compound/86290101","chebi///metacyc","5-(dihydroxymethyl)furan-2-carbaldehyde///SCHEMBL4732744///CHEBI:83386///2-(dihydroxymethyl)-5-formylfuran///5-(dihydroxymethyl)-2-furaldehyde///5-(dihydroxymethyl)-2-furancarbaldehyde///5-(dihydroxymethyl)-2-furancarboxaldehyde///C20900",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,185397,"CHEBI:48498","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48498","No description","C15H23BrO3","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C15H23BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h9-12H,4-8H2,1-3H3/t9-,10+,11+,12+,15+/m1/s1","ZXKWWNWFVQRIJR-SQRMYFJTSA-N",{"$nulls":5},"CPD-8132",330.0830567,"Untitled","InChI=1S/C15H23BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h9-12H,4-8H2,1-3H3","ZXKWWNWFVQRIJR-UHFFFAOYSA-N","InChI=1S/C15H23BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h9-12H,4-8H2,1-3H3/t9-,10+,11+,12+,15+/m1/s1","ZXKWWNWFVQRIJR-SQRMYFJTSA-N",0,0,0,7969,"http://pubchem.ncbi.nlm.nih.gov/compound/7969","chebi///wikidata///metacyc///hmdb","Benzenethiol///THIOPHENOL///Phenyl mercaptan///Mercaptobenzene///108-98-5///Phenylmercaptan///Phenylthiol///Phenol, thio-///Thiofenol///RCRA waste number P014///USAF XR-19///Thiofenol [Czech]///Benzene, mercapto-///NSC 6953///RCRA waste no. P014///UNII-7K011JR4T0///FEMA No. 3616///CCRIS 8922///CHEBI:48498///HSDB 5387///RMVRSNDYEFQCLF-UHFFFAOYSA-N///EINECS 203-635-3///UN2337///BRN 0506523///AI3-15418///DSSTox_CID_6811///DSSTox_RID_78220///DSSTox_GSID_26811///thiophenate///CAS-108-98-5///benzenthiol///benzene thiol///(phenyl)sulfane///Thio phenol///phenyl hydrosulfide///PubChem5421///SCHEMBL67///AC1L1PYX///WLN: SHR///AC1Q7G9N///T32808_ALDRICH///W361607_ALDRICH///240249_ALDRICH///CHEMBL119405///09286_FLUKA///FEMA 3616///TIMTEC-BB SBB040929///NSC6953///7K011JR4T0///LABOTEST-BB LTBB001444",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WTLSVINLKZXZDI-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.44e-05,"d":"1.44E-05"},"WTLSVINLKZXZDI-UHFFFAOYSA-N",137139,"CHEBI:114895","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:114895","No description","C14H19N3O4S",{"$nulls":3},"InChI=1S/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)","WTLSVINLKZXZDI-UHFFFAOYSA-N",{"$nulls":6},325.1096271,"3-{5-[(dimethylamino)sulfonyl]-1-ethyl-1H-benzimidazol-2-yl}propanoic acid","InChI=1S/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)","WTLSVINLKZXZDI-UHFFFAOYSA-N","InChI=1S/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)","WTLSVINLKZXZDI-UHFFFAOYSA-N",0,1,0,3694700,"http://pubchem.ncbi.nlm.nih.gov/compound/3694700","chebi","3-{5-[(dimethylamino)sulfonyl]-1-ethyl-1H-benzimidazol-2-yl}propanoic acid///AC1MW6OK///AC1Q2ZZ5///MLS000759936///CHEMBL1361240///CTK6E8994///HMS2634G16///HMS3361B19///ZINC169298192///MCULE-3915048237///NE12938///SMR000370099///EN300-08583///T0519-8185///3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid///3-[5-(dimethylsulfamoyl)-1-ethyl-1H-1,3-benzodiazol-2-yl]propanoic acid///730951-13-0",null,137139,"CHEBI:114895","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:114895","No description","C14H19N3O4S",{"$nulls":3},"InChI=1S/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)","WTLSVINLKZXZDI-UHFFFAOYSA-N",{"$nulls":6},325.1096271,"3-{5-[(dimethylamino)sulfonyl]-1-ethyl-1H-benzimidazol-2-yl}propanoic acid","InChI=1S/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)","WTLSVINLKZXZDI-UHFFFAOYSA-N","InChI=1S/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)","WTLSVINLKZXZDI-UHFFFAOYSA-N",0,1,0,3694700,"http://pubchem.ncbi.nlm.nih.gov/compound/3694700","chebi","3-{5-[(dimethylamino)sulfonyl]-1-ethyl-1H-benzimidazol-2-yl}propanoic acid///AC1MW6OK///AC1Q2ZZ5///MLS000759936///CHEMBL1361240///CTK6E8994///HMS2634G16///HMS3361B19///ZINC169298192///MCULE-3915048237///NE12938///SMR000370099///EN300-08583///T0519-8185///3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid///3-[5-(dimethylsulfamoyl)-1-ethyl-1H-1,3-benzodiazol-2-yl]propanoic acid///730951-13-0",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 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description","C15H15N7S",{"$nulls":3},"InChI=1S/C15H15N7S/c1-10-3-5-11(6-4-10)19-14-21-12(20-13(16)22-14)9-23-15-17-7-2-8-18-15/h2-8H,9H2,1H3,(H3,16,19,20,21,22)","SZOPRAYQMXOLOM-UHFFFAOYSA-N",{"$nulls":6},325.1109645,"MLS000122309","InChI=1S/C15H15N7S/c1-10-3-5-11(6-4-10)19-14-21-12(20-13(16)22-14)9-23-15-17-7-2-8-18-15/h2-8H,9H2,1H3,(H3,16,19,20,21,22)","SZOPRAYQMXOLOM-UHFFFAOYSA-N","InChI=1S/C15H15N7S/c1-10-3-5-11(6-4-10)19-14-21-12(20-13(16)22-14)9-23-15-17-7-2-8-18-15/h2-8H,9H2,1H3,(H3,16,19,20,21,22)","SZOPRAYQMXOLOM-UHFFFAOYSA-N",0,1,0,900602,"http://pubchem.ncbi.nlm.nih.gov/compound/900602","chebi","MLS000122309///STK569832///SMR000119794///6-(Pyrimidin-2-ylsulfanylmethyl)-N-p-tolyl-[1,3,5]triazine-2,4-diamine///2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine///BAS 07100069///AC1LI9UA///ChemDiv3_006605///CBKinase1_005531///CBKinase1_017931///cid_900602///CHEMBL1562314///STOCK4S-64177///BDBM49498///HMS1491M05///HMS2358B10///STK135775///ZINC04001083///ZINC18086052///ZINC18181793///AKOS000629218///AKOS005495432///MCULE-6487443982///IDI1_024515///ST50106762///AJ-292/42284768///T5311847///[4-amino-6-[(2-pyrimidylthio)methyl]-s-triazin-2-yl]-(p-tolyl)amine///[4-amino-6-(pyrimidin-2-ylthiomethyl)(1,3,5-triazin-2-yl)](4-methylphenyl)amin e///N-(4-methylphenyl)-6-[(pyrimidin-2-ylsulfanyl)methyl]-1,3,5-triazine-2,4-diamine///N2-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine///N2-(4-methylphenyl)-6-[(2-pyrimidinylthio)methyl]-1,3,5-triazine-2,4-diamine///(4Z)-4-[(4-methylphenyl)imino]-6-[(pyrimidin-2-ylsulfanyl)methyl]-4,5-dihydro-1,3,5-triazin-2-amine",null,117758,"CHEBI:114513","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:114513","No description","C15H15N7S",{"$nulls":3},"InChI=1S/C15H15N7S/c1-10-3-5-11(6-4-10)19-14-21-12(20-13(16)22-14)9-23-15-17-7-2-8-18-15/h2-8H,9H2,1H3,(H3,16,19,20,21,22)","SZOPRAYQMXOLOM-UHFFFAOYSA-N",{"$nulls":6},325.1109645,"MLS000122309","InChI=1S/C15H15N7S/c1-10-3-5-11(6-4-10)19-14-21-12(20-13(16)22-14)9-23-15-17-7-2-8-18-15/h2-8H,9H2,1H3,(H3,16,19,20,21,22)","SZOPRAYQMXOLOM-UHFFFAOYSA-N","InChI=1S/C15H15N7S/c1-10-3-5-11(6-4-10)19-14-21-12(20-13(16)22-14)9-23-15-17-7-2-8-18-15/h2-8H,9H2,1H3,(H3,16,19,20,21,22)","SZOPRAYQMXOLOM-UHFFFAOYSA-N",0,1,0,900602,"http://pubchem.ncbi.nlm.nih.gov/compound/900602","chebi","MLS000122309///STK569832///SMR000119794///6-(Pyrimidin-2-ylsulfanylmethyl)-N-p-tolyl-[1,3,5]triazine-2,4-diamine///2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine///BAS 07100069///AC1LI9UA///ChemDiv3_006605///CBKinase1_005531///CBKinase1_017931///cid_900602///CHEMBL1562314///STOCK4S-64177///BDBM49498///HMS1491M05///HMS2358B10///STK135775///ZINC04001083///ZINC18086052///ZINC18181793///AKOS000629218///AKOS005495432///MCULE-6487443982///IDI1_024515///ST50106762///AJ-292/42284768///T5311847///[4-amino-6-[(2-pyrimidylthio)methyl]-s-triazin-2-yl]-(p-tolyl)amine///[4-amino-6-(pyrimidin-2-ylthiomethyl)(1,3,5-triazin-2-yl)](4-methylphenyl)amin e///N-(4-methylphenyl)-6-[(pyrimidin-2-ylsulfanyl)methyl]-1,3,5-triazine-2,4-diamine///N2-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine///N2-(4-methylphenyl)-6-[(2-pyrimidinylthio)methyl]-1,3,5-triazine-2,4-diamine///(4Z)-4-[(4-methylphenyl)imino]-6-[(pyrimidin-2-ylsulfanyl)methyl]-4,5-dihydro-1,3,5-triazin-2-amine",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C16H15N5O3",{"$nulls":3},"InChI=1S/C16H15N5O3/c17-11-14(10-13-2-4-15(5-3-13)21(23)24)16(22)19-6-1-8-20-9-7-18-12-20/h2-5,7,9-10,12H,1,6,8H2,(H,19,22)","UMSNOTULUFNTKK-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},325.1174893,"AC1NM7UF","InChI=1S/C16H15N5O3/c17-11-14(10-13-2-4-15(5-3-13)21(23)24)16(22)19-6-1-8-20-9-7-18-12-20/h2-5,7,9-10,12H,1,6,8H2,(H,19,22)","UMSNOTULUFNTKK-UHFFFAOYSA-N","InChI=1S/C16H15N5O3/c17-11-14(10-13-2-4-15(5-3-13)21(23)24)16(22)19-6-1-8-20-9-7-18-12-20/h2-5,7,9-10,12H,1,6,8H2,(H,19,22)","UMSNOTULUFNTKK-UHFFFAOYSA-N",0,1,0,4999265,"http://pubchem.ncbi.nlm.nih.gov/compound/4999265","chebi","AC1NM7UF///2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide///MCULE-2457315684",null,122431,"CHEBI:121957","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:121957","No description","C16H15N5O3",{"$nulls":3},"InChI=1S/C16H15N5O3/c17-11-14(10-13-2-4-15(5-3-13)21(23)24)16(22)19-6-1-8-20-9-7-18-12-20/h2-5,7,9-10,12H,1,6,8H2,(H,19,22)","UMSNOTULUFNTKK-UHFFFAOYSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},325.1174893,"AC1NM7UF","InChI=1S/C16H15N5O3/c17-11-14(10-13-2-4-15(5-3-13)21(23)24)16(22)19-6-1-8-20-9-7-18-12-20/h2-5,7,9-10,12H,1,6,8H2,(H,19,22)","UMSNOTULUFNTKK-UHFFFAOYSA-N","InChI=1S/C16H15N5O3/c17-11-14(10-13-2-4-15(5-3-13)21(23)24)16(22)19-6-1-8-20-9-7-18-12-20/h2-5,7,9-10,12H,1,6,8H2,(H,19,22)","UMSNOTULUFNTKK-UHFFFAOYSA-N",0,1,0,4999265,"http://pubchem.ncbi.nlm.nih.gov/compound/4999265","chebi","AC1NM7UF///2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide///MCULE-2457315684",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 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acid.","C13H19N5O3S",{"$nulls":3},"InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1","IVGJMPBYPXLAAV-QYVSTXNMSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586",null,null,"5-N-PROPYLTHIOADENOSINE",325.1208605,"5'-n-propylthioadenosine","InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)","IVGJMPBYPXLAAV-UHFFFAOYSA-N","InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1","IVGJMPBYPXLAAV-QYVSTXNMSA-N",0,1,0,25202364,"http://pubchem.ncbi.nlm.nih.gov/compound/25202364","metacyc","5'-n-propylthioadenosine///CHEMBL551103///SCHEMBL2829515///5'-deoxy-5'-propylthioadenosine///CTK1G4918///IVGJMPBYPXLAAV-QYVSTXNMSA-N///5135-33-1///5'-(Propylthio)-5'-deoxyadenosine///Adenosine, 5'-S-propyl-5'-thio-",null,51656,"CHEBI:58425///CHEBI:18267","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58425///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18267","A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.///The 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid.","C13H19N5O3S",{"$nulls":3},"InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1","IVGJMPBYPXLAAV-QYVSTXNMSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586",null,null,"5-N-PROPYLTHIOADENOSINE",325.1208605,"5'-n-propylthioadenosine","InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)","IVGJMPBYPXLAAV-UHFFFAOYSA-N","InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1","IVGJMPBYPXLAAV-QYVSTXNMSA-N",0,1,0,25202364,"http://pubchem.ncbi.nlm.nih.gov/compound/25202364","metacyc","5'-n-propylthioadenosine///CHEMBL551103///SCHEMBL2829515///5'-deoxy-5'-propylthioadenosine///CTK1G4918///IVGJMPBYPXLAAV-QYVSTXNMSA-N///5135-33-1///5'-(Propylthio)-5'-deoxyadenosine///Adenosine, 5'-S-propyl-5'-thio-",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZBCCAZHJQZKLL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.56e-05,"d":"9.56E-05"},"RZBCCAZHJQZKLL-UHFFFAOYSA-N",170535,"CHEBI:58425///CHEBI:18267","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58425///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18267","No description","C21H15N3O",{"$nulls":3},"InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3","RZBCCAZHJQZKLL-UHFFFAOYSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586",null,null,"3-OXOADIPATE-ENOL-LACTONE",325.1215121,"Untitled","InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3","RZBCCAZHJQZKLL-UHFFFAOYSA-N","InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3","RZBCCAZHJQZKLL-UHFFFAOYSA-N",0,0,0,104,"http://pubchem.ncbi.nlm.nih.gov/compound/104","chebi///metacyc","3-Oxoadipate enol-lactone///(5-oxo-4,5-dihydrofuran-2-yl)acetic acid///C03586///AC1L18HL///SCHEMBL13176945///CHEBI:18267///CTK7J1994///AKOS006376286///2-(2-oxo-3H-furan-5-yl)acetic acid///5-oxo-4,5-dihydro-2-furylacetic acid",null,170535,"CHEBI:58425///CHEBI:18267","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58425///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18267","No description","C21H15N3O",{"$nulls":3},"InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3","RZBCCAZHJQZKLL-UHFFFAOYSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586",null,null,"3-OXOADIPATE-ENOL-LACTONE",325.1215121,"Untitled","InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3","RZBCCAZHJQZKLL-UHFFFAOYSA-N","InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3","RZBCCAZHJQZKLL-UHFFFAOYSA-N",0,0,0,104,"http://pubchem.ncbi.nlm.nih.gov/compound/104","chebi///metacyc","3-Oxoadipate enol-lactone///(5-oxo-4,5-dihydrofuran-2-yl)acetic acid///C03586///AC1L18HL///SCHEMBL13176945///CHEBI:18267///CTK7J1994///AKOS006376286///2-(2-oxo-3H-furan-5-yl)acetic acid///5-oxo-4,5-dihydro-2-furylacetic acid",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
[348,3.4991182,3978124.25,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(69.559913635253906, 2325.9853515625), (77.741470336914062, 2461.14892578125), (78.905769348144531, 10801.685546875), (78.910736083984375, 11776.396484375), (81.070411682128906, 2973.837890625), (82.098869323730469, 2719.58984375), (100.44562530517578, 2799.964599609375), (119.19213104248047, 3208.083984375), (122.39369201660156, 2478.777099609375), (139.06349182128906, 3229.585693359375), (151.03900146484375, 3038.603515625), (165.04060363769531, 2924.009033203125), (165.05441284179688, 2868.34228515625), (177.78289794921875, 2951.437744140625), (195.39022827148438, 2890.02197265625), (195.96852111816406, 3022.78564453125), (199.06294250488281, 12984.25390625), (209.98388671875, 3566.770751953125), (210.876953125, 2627.3212890625), (214.08575439453125, 5565.3720703125), (227.05758666992188, 6957.16015625), (232.06138610839844, 19141.833984375), (239.99618530273438, 3694.95263671875), (240.06428527832031, 3589.308837890625), (241.07472229003906, 28179.232421875), (242.08125305175781, 53215.7421875), (244.05926513671875, 3966.749267578125), (245.04399108886719, 4445.26416015625), (256.060791015625, 4548.35595703125), (258.075927734375, 17640.650390625), (259.08285522460938, 6445.7294921875), (260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JJGHVQNGNRZIMN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.63e-05,"d":"7.63E-05"},"JJGHVQNGNRZIMN-UHFFFAOYSA-N",55091,"CHEBI:91971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91971","The conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3.///A muconic semialdehyde having a hydroxy substituent at the 2-position.","C21H15N3O",{"$nulls":3},"InChI=1S/C21H15N3O/c22-20-19-17(14-7-2-1-3-8-14)18-15-9-5-4-6-13(15)10-11-16(18)25-21(19)24-12-23-20/h1-12,17H,(H2,22,23,24)","JJGHVQNGNRZIMN-UHFFFAOYSA-N",{"$nulls":3},"LMFA01030970","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030970","CPD0-1075",325.1215121,"STK054715","InChI=1S/C21H15N3O/c22-20-19-17(14-7-2-1-3-8-14)18-15-9-5-4-6-13(15)10-11-16(18)25-21(19)24-12-23-20/h1-12,17H,(H2,22,23,24)","JJGHVQNGNRZIMN-UHFFFAOYSA-N","InChI=1S/C21H15N3O/c22-20-19-17(14-7-2-1-3-8-14)18-15-9-5-4-6-13(15)10-11-16(18)25-21(19)24-12-23-20/h1-12,17H,(H2,22,23,24)","JJGHVQNGNRZIMN-UHFFFAOYSA-N",0,1,0,4464266,"http://pubchem.ncbi.nlm.nih.gov/compound/4464266","chebi","STK054715///AC1NB8RV///MLS002264396///CHEMBL1333735///HMS2202C19///HMS3341E13///AKOS005385981///MCULE-4803074046///NCGC00181378-01///SMR001317697///12-phenyl-12H-benzo[5,6]chromeno[2,3-d]pyrimidin-11-amine",null,55091,"CHEBI:91971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91971","The conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3.///A muconic semialdehyde having a hydroxy substituent at the 2-position.","C21H15N3O",{"$nulls":3},"InChI=1S/C21H15N3O/c22-20-19-17(14-7-2-1-3-8-14)18-15-9-5-4-6-13(15)10-11-16(18)25-21(19)24-12-23-20/h1-12,17H,(H2,22,23,24)","JJGHVQNGNRZIMN-UHFFFAOYSA-N",{"$nulls":3},"LMFA01030970","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030970","CPD0-1075",325.1215121,"STK054715","InChI=1S/C21H15N3O/c22-20-19-17(14-7-2-1-3-8-14)18-15-9-5-4-6-13(15)10-11-16(18)25-21(19)24-12-23-20/h1-12,17H,(H2,22,23,24)","JJGHVQNGNRZIMN-UHFFFAOYSA-N","InChI=1S/C21H15N3O/c22-20-19-17(14-7-2-1-3-8-14)18-15-9-5-4-6-13(15)10-11-16(18)25-21(19)24-12-23-20/h1-12,17H,(H2,22,23,24)","JJGHVQNGNRZIMN-UHFFFAOYSA-N",0,1,0,4464266,"http://pubchem.ncbi.nlm.nih.gov/compound/4464266","chebi","STK054715///AC1NB8RV///MLS002264396///CHEMBL1333735///HMS2202C19///HMS3341E13///AKOS005385981///MCULE-4803074046///NCGC00181378-01///SMR001317697///12-phenyl-12H-benzo[5,6]chromeno[2,3-d]pyrimidin-11-amine",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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major species at pH 7.3.///A muconic semialdehyde having a hydroxy substituent at the 2-position.","C18H16FN3O2",{"$nulls":3},"InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17+/m0/s1","NDKYDEPQZPJKDZ-GVDBMIGSSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMFA01030970","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030970",null,325.122655,"CHEMBL2132134","InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)","NDKYDEPQZPJKDZ-UHFFFAOYSA-N","InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17+/m0/s1","NDKYDEPQZPJKDZ-GVDBMIGSSA-N",0,1,0,54650053,"http://pubchem.ncbi.nlm.nih.gov/compound/54650053","chebi","CHEMBL2132134///BRD-K20725229-001-01-6",null,79535,"CHEBI:98305","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:98305","The conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3.///A muconic semialdehyde having a hydroxy substituent at the 2-position.","C18H16FN3O2",{"$nulls":3},"InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17+/m0/s1","NDKYDEPQZPJKDZ-GVDBMIGSSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMFA01030970","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030970",null,325.122655,"CHEMBL2132134","InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)","NDKYDEPQZPJKDZ-UHFFFAOYSA-N","InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17+/m0/s1","NDKYDEPQZPJKDZ-GVDBMIGSSA-N",0,1,0,54650053,"http://pubchem.ncbi.nlm.nih.gov/compound/54650053","chebi","CHEMBL2132134///BRD-K20725229-001-01-6",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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description","C18H19N3OS",{"$nulls":3},"InChI=1S/C18H19N3OS/c1-4-9-21-12(2)10-14(13(21)3)17(22)11-23-18-19-15-7-5-6-8-16(15)20-18/h4-8,10H,1,9,11H2,2-3H3,(H,19,20)","QQWLRTCPDKLDOE-UHFFFAOYSA-N",{"$nulls":6},325.1248832,"MLS000565767","InChI=1S/C18H19N3OS/c1-4-9-21-12(2)10-14(13(21)3)17(22)11-23-18-19-15-7-5-6-8-16(15)20-18/h4-8,10H,1,9,11H2,2-3H3,(H,19,20)","QQWLRTCPDKLDOE-UHFFFAOYSA-N","InChI=1S/C18H19N3OS/c1-4-9-21-12(2)10-14(13(21)3)17(22)11-23-18-19-15-7-5-6-8-16(15)20-18/h4-8,10H,1,9,11H2,2-3H3,(H,19,20)","QQWLRTCPDKLDOE-UHFFFAOYSA-N",0,1,0,2114718,"http://pubchem.ncbi.nlm.nih.gov/compound/2114718","chebi","MLS000565767///SMR000152871///T5272134///2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone///AC1M2CIV///CHEMBL1516729///BDBM48287///cid_2114718///HMS1717G14///HMS2464G09///ZINC12508032///MCULE-6057159435///AB00455222-04///1-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-(1H-benzimidazol-2-ylthio)ethanone///2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)ethanone///2-(1H-benzimidazol-2-ylthio)-1-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)ethanone///2-(1H-benzimidazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrrol-3-yl]ethanone",null,102294,"CHEBI:116679","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:116679","No description","C18H19N3OS",{"$nulls":3},"InChI=1S/C18H19N3OS/c1-4-9-21-12(2)10-14(13(21)3)17(22)11-23-18-19-15-7-5-6-8-16(15)20-18/h4-8,10H,1,9,11H2,2-3H3,(H,19,20)","QQWLRTCPDKLDOE-UHFFFAOYSA-N",{"$nulls":6},325.1248832,"MLS000565767","InChI=1S/C18H19N3OS/c1-4-9-21-12(2)10-14(13(21)3)17(22)11-23-18-19-15-7-5-6-8-16(15)20-18/h4-8,10H,1,9,11H2,2-3H3,(H,19,20)","QQWLRTCPDKLDOE-UHFFFAOYSA-N","InChI=1S/C18H19N3OS/c1-4-9-21-12(2)10-14(13(21)3)17(22)11-23-18-19-15-7-5-6-8-16(15)20-18/h4-8,10H,1,9,11H2,2-3H3,(H,19,20)","QQWLRTCPDKLDOE-UHFFFAOYSA-N",0,1,0,2114718,"http://pubchem.ncbi.nlm.nih.gov/compound/2114718","chebi","MLS000565767///SMR000152871///T5272134///2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone///AC1M2CIV///CHEMBL1516729///BDBM48287///cid_2114718///HMS1717G14///HMS2464G09///ZINC12508032///MCULE-6057159435///AB00455222-04///1-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-(1H-benzimidazol-2-ylthio)ethanone///2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)ethanone///2-(1H-benzimidazol-2-ylthio)-1-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)ethanone///2-(1H-benzimidazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrrol-3-yl]ethanone",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C18H19N3OS",{"$nulls":3},"InChI=1S/C18H19N3OS/c22-18(12-14-4-2-1-3-5-14)7-9-21(10-8-18)16-15-6-11-23-17(15)20-13-19-16/h1-6,11,13,22H,7-10,12H2","SOKCYWHWFCNYGV-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105",null,null,"CPD-741",325.1248832,"MLS002548990","InChI=1S/C18H19N3OS/c22-18(12-14-4-2-1-3-5-14)7-9-21(10-8-18)16-15-6-11-23-17(15)20-13-19-16/h1-6,11,13,22H,7-10,12H2","SOKCYWHWFCNYGV-UHFFFAOYSA-N","InChI=1S/C18H19N3OS/c22-18(12-14-4-2-1-3-5-14)7-9-21(10-8-18)16-15-6-11-23-17(15)20-13-19-16/h1-6,11,13,22H,7-10,12H2","SOKCYWHWFCNYGV-UHFFFAOYSA-N",0,1,0,44224143,"http://pubchem.ncbi.nlm.nih.gov/compound/44224143","chebi","MLS002548990///SMR001453723///SR-03000000983-1",null,114946,"CHEBI:92177","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92177","A monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C18H19N3OS",{"$nulls":3},"InChI=1S/C18H19N3OS/c22-18(12-14-4-2-1-3-5-14)7-9-21(10-8-18)16-15-6-11-23-17(15)20-13-19-16/h1-6,11,13,22H,7-10,12H2","SOKCYWHWFCNYGV-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105",null,null,"CPD-741",325.1248832,"MLS002548990","InChI=1S/C18H19N3OS/c22-18(12-14-4-2-1-3-5-14)7-9-21(10-8-18)16-15-6-11-23-17(15)20-13-19-16/h1-6,11,13,22H,7-10,12H2","SOKCYWHWFCNYGV-UHFFFAOYSA-N","InChI=1S/C18H19N3OS/c22-18(12-14-4-2-1-3-5-14)7-9-21(10-8-18)16-15-6-11-23-17(15)20-13-19-16/h1-6,11,13,22H,7-10,12H2","SOKCYWHWFCNYGV-UHFFFAOYSA-N",0,1,0,44224143,"http://pubchem.ncbi.nlm.nih.gov/compound/44224143","chebi","MLS002548990///SMR001453723///SR-03000000983-1",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C18H19N3OS",{"$nulls":3},"InChI=1S/C18H19N3OS/c22-17(14-7-2-1-3-8-14)20-18(23)21-12-5-4-10-16(21)15-9-6-11-19-13-15/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,20,22,23)","DMBUIFMXQQFLAB-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105",null,null,"CPD-741",325.1248832,"AC1MNZNP","InChI=1S/C18H19N3OS/c22-17(14-7-2-1-3-8-14)20-18(23)21-12-5-4-10-16(21)15-9-6-11-19-13-15/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,20,22,23)","DMBUIFMXQQFLAB-UHFFFAOYSA-N","InChI=1S/C18H19N3OS/c22-17(14-7-2-1-3-8-14)20-18(23)21-12-5-4-10-16(21)15-9-6-11-19-13-15/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,20,22,23)","DMBUIFMXQQFLAB-UHFFFAOYSA-N",0,1,0,3335927,"http://pubchem.ncbi.nlm.nih.gov/compound/3335927","gnps","AC1MNZNP///MLS001075522///CHEMBL1316449///STOCK1N-17152///HMS2267J16///SMR000646312///AB00864370-06///N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide",null,23231,"CHEBI:18080///CHEBI:58372","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18080///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58372","A monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C18H19N3OS",{"$nulls":3},"InChI=1S/C18H19N3OS/c22-17(14-7-2-1-3-8-14)20-18(23)21-12-5-4-10-16(21)15-9-6-11-19-13-15/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,20,22,23)","DMBUIFMXQQFLAB-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105",null,null,"CPD-741",325.1248832,"AC1MNZNP","InChI=1S/C18H19N3OS/c22-17(14-7-2-1-3-8-14)20-18(23)21-12-5-4-10-16(21)15-9-6-11-19-13-15/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,20,22,23)","DMBUIFMXQQFLAB-UHFFFAOYSA-N","InChI=1S/C18H19N3OS/c22-17(14-7-2-1-3-8-14)20-18(23)21-12-5-4-10-16(21)15-9-6-11-19-13-15/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,20,22,23)","DMBUIFMXQQFLAB-UHFFFAOYSA-N",0,1,0,3335927,"http://pubchem.ncbi.nlm.nih.gov/compound/3335927","gnps","AC1MNZNP///MLS001075522///CHEMBL1316449///STOCK1N-17152///HMS2267J16///SMR000646312///AB00864370-06///N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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(260.05545043945312, 36518.61328125), (265.974365234375, 6141.12353515625), (269.06845092773438, 20272.61328125), (270.07540893554688, 29370.8984375), (271.08248901367188, 6469.1650390625), (272.05535888671875, 44725.2265625), (277.510986328125, 5550.29150390625), (277.536865234375, 3882.26220703125), (282.97711181640625, 12865.8056640625), (283.98394775390625, 24223.23046875), (286.07122802734375, 98069.4609375), (287.0433349609375, 19029.728515625), (287.078125, 127281.96875), (288.05020141601562, 45796.03515625), (288.08041381835938, 8574.0595703125), (298.07177734375, 6633.427734375), (302.10235595703125, 1635140.75), (303.10568237304688, 157503.96875), (312.25274658203125, 3775.49853515625), (313.08294677734375, 6388.259765625), (316.0457763671875, 42083.078125), (318.09796142578125, 3305.207275390625), (324.01318359375, 3941.919677734375), (330.09725952148438, 1013632.0625), (330.2630615234375, 9422.7021484375), (331.10076904296875, 125236.125), (347.20346069335938, 6964.60302734375), (348.0704345703125, 30446.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RWKKBYWZPJQVCH-OFVCENSFSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.54e-06,"d":"4.54E-06"},"RWKKBYWZPJQVCH-OFVCENSFSA-N",188187,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","No description","C14H19N3O6",{"$nulls":3},"InChI=1S/C14H19N3O6/c15-11-16-9(18)6-5-3-13(19)10-14(6,17-11)8(22-10)7(23-13)12(5)4-20-1-2-21-12/h5-10,18-19H,1-4H2,(H3,15,16,17)/t5-,6-,7?,8?,9-,10-,12+,13+,14-/m1/s1","RWKKBYWZPJQVCH-OFVCENSFSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",325.1273853,"Untitled","InChI=1S/C14H19N3O6/c15-11-16-9(18)6-5-3-13(19)10-14(6,17-11)8(22-10)7(23-13)12(5)4-20-1-2-21-12/h5-10,18-19H,1-4H2,(H3,15,16,17)","RWKKBYWZPJQVCH-UHFFFAOYSA-N","InChI=1S/C14H19N3O6/c15-11-16-9(18)6-5-3-13(19)10-14(6,17-11)8(22-10)7(23-13)12(5)4-20-1-2-21-12/h5-10,18-19H,1-4H2,(H3,15,16,17)/t5-,6-,7?,8?,9-,10-,12+,13+,14-/m1/s1","RWKKBYWZPJQVCH-OFVCENSFSA-N",0,0,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,188187,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","No description","C14H19N3O6",{"$nulls":3},"InChI=1S/C14H19N3O6/c15-11-16-9(18)6-5-3-13(19)10-14(6,17-11)8(22-10)7(23-13)12(5)4-20-1-2-21-12/h5-10,18-19H,1-4H2,(H3,15,16,17)/t5-,6-,7?,8?,9-,10-,12+,13+,14-/m1/s1","RWKKBYWZPJQVCH-OFVCENSFSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",325.1273853,"Untitled","InChI=1S/C14H19N3O6/c15-11-16-9(18)6-5-3-13(19)10-14(6,17-11)8(22-10)7(23-13)12(5)4-20-1-2-21-12/h5-10,18-19H,1-4H2,(H3,15,16,17)","RWKKBYWZPJQVCH-UHFFFAOYSA-N","InChI=1S/C14H19N3O6/c15-11-16-9(18)6-5-3-13(19)10-14(6,17-11)8(22-10)7(23-13)12(5)4-20-1-2-21-12/h5-10,18-19H,1-4H2,(H3,15,16,17)/t5-,6-,7?,8?,9-,10-,12+,13+,14-/m1/s1","RWKKBYWZPJQVCH-OFVCENSFSA-N",0,0,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. 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It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract.///The sodium salt of cephalexin.///The anion resulting from the removal of a proton from the carboxylic acid group of cephalexin.","C16H17N3O4S","HMDB14707","http://www.hmdb.ca/metabolites/HMDB14707",null,"InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1","ZAIPMKNFIOOWCQ-UEKVPHQBSA-N",null,"C08099///C06895","http://www.genome.jp/dbget-bin/www_bget?C08099///http://www.genome.jp/dbget-bin/www_bget?C06895",null,null,"CPD-9227",347.093977,"cephalexin","InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)","ZAIPMKNFIOOWCQ-UHFFFAOYSA-N","InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1","ZAIPMKNFIOOWCQ-UEKVPHQBSA-N",0,1,0,27447,"http://pubchem.ncbi.nlm.nih.gov/compound/27447","chebi///wikidata///metacyc///hmdb","cephalexin///Cefalexin///Ceporexin///Cephacillin///Celexin///Cepexin///Keflex///Cefalexina///Cefalexine///Cefalexinum///Cepastar///Cephalexine///Ceporexine///Palitrex///Ceforal///Keflet///Cephalexinum///Cephanasten///Sencephalin///Alcephin///Alsporin///Cefadin///Cefalin///Cefaloto///Cefovit///Ceporex///Felexin///Keforal///Larixin///Lonflex///Madlexin///Oriphex///Ospexin///Pyassan///Sanaxin///Sepexin///Servispor///Sialexin///Sporicef///Sporidex///Tepaxin///Uphalexin///Alexin///Cephin///Ibilex///Keftab///Nufex///Syncl///Voxxim///Winlex",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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3684.212158203125), (330.09799194335938, 841846.375), (331.10079956054688, 73335.1875), (331.15289306640625, 10910.2958984375), (331.18838500976562, 3547.468017578125), (347.10507202148438, 7172.44580078125), (347.14852905273438, 59128.6953125), (347.18167114257812, 39261.98046875), (347.22164916992188, 5727.70458984375), (348.0611572265625, 7877.04736328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MPTMBWCEQLUCHP-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.010754163,"MPTMBWCEQLUCHP-UHFFFAOYSA-N",76252,"CHEBI:109107","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:109107","No description","C16H17N3O4S",{"$nulls":3},"InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)","MPTMBWCEQLUCHP-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",347.093977,"MLS000110189","InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)","MPTMBWCEQLUCHP-UHFFFAOYSA-N","InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)","MPTMBWCEQLUCHP-UHFFFAOYSA-N",0,1,0,846277,"http://pubchem.ncbi.nlm.nih.gov/compound/846277","chebi","MLS000110189///SMR000106120///ethyl 4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate///BAS 02223820///AC1LHZ43///Oprea1_724434///Oprea1_791816///cid_846277///CHEMBL1427879///STOCK1S-69357///BDBM38238///HMS2355F21///ZINC8578764///STK189850///AKOS000565952///AKOS001670290///MCULE-6094790011///MLS-0034175.0002///MLS-0466692.0001///AI-020/37280125///4-[[2-[(4-keto-6-methyl-1H-pyrimidin-2-yl)thio]acetyl]amino]benzoic acid ethyl ester///4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester///ethyl 4-({[(4-hydroxy-6-methyl-2-pyrimidinyl)sulfanyl]acetyl}amino)benzoate///ethyl 4-({[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate///ethyl 4-[2-[(6-methyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]ethanoylamino]benzoate",null,76252,"CHEBI:109107","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:109107","No description","C16H17N3O4S",{"$nulls":3},"InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)","MPTMBWCEQLUCHP-UHFFFAOYSA-N",{"$nulls":5},"CPD-10434",347.093977,"MLS000110189","InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)","MPTMBWCEQLUCHP-UHFFFAOYSA-N","InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)","MPTMBWCEQLUCHP-UHFFFAOYSA-N",0,1,0,846277,"http://pubchem.ncbi.nlm.nih.gov/compound/846277","chebi","MLS000110189///SMR000106120///ethyl 4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate///BAS 02223820///AC1LHZ43///Oprea1_724434///Oprea1_791816///cid_846277///CHEMBL1427879///STOCK1S-69357///BDBM38238///HMS2355F21///ZINC8578764///STK189850///AKOS000565952///AKOS001670290///MCULE-6094790011///MLS-0034175.0002///MLS-0466692.0001///AI-020/37280125///4-[[2-[(4-keto-6-methyl-1H-pyrimidin-2-yl)thio]acetyl]amino]benzoic acid ethyl ester///4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester///ethyl 4-({[(4-hydroxy-6-methyl-2-pyrimidinyl)sulfanyl]acetyl}amino)benzoate///ethyl 4-({[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate///ethyl 4-[2-[(6-methyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]ethanoylamino]benzoate",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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It has been isolated from the fungus Aspergillus oryzae.","C16H17N3O4S","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",347.093977,"PFI-1","InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N","InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N",0,1,0,71271629,"http://pubchem.ncbi.nlm.nih.gov/compound/71271629","chebi","PFI-1///1403764-72-6///2-Methoxy-N-(3-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinazolin-6-Yl)benzenesulfonamide///CHEMBL2179387///QCR-192///HY-16586///PFI 1///GTPL7523///SCHEMBL14721611///AOB2223///SYN1223///SYN3009///4e96///BDBM50399434///ZINC86003193///AKOS024458163///CS-1362///AK474025///BC600344///DA-45320///HE226119///PFI-1 (PF-6405761)///AB0095631///KB-145941///FT-0696776///PF-6405761///Y1244///PF-06405761///W-5960///S1216,PF-06405761,///2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzene-1-sulfonamide///2-Methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfon amide///2-?METHOXY-?N-?(3-?METHYL-?2-?OXO-?1,?2,?3,?4-?TETRAHYDROQUINAZOLIN-?6-?YL)BENZENESULFONAMIDE",null,118774,"CHEBI:95079","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:95079","A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C16H17N3O4S","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",347.093977,"PFI-1","InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N","InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)","TXZPMHLMPKIUGK-UHFFFAOYSA-N",0,1,0,71271629,"http://pubchem.ncbi.nlm.nih.gov/compound/71271629","chebi","PFI-1///1403764-72-6///2-Methoxy-N-(3-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinazolin-6-Yl)benzenesulfonamide///CHEMBL2179387///QCR-192///HY-16586///PFI 1///GTPL7523///SCHEMBL14721611///AOB2223///SYN1223///SYN3009///4e96///BDBM50399434///ZINC86003193///AKOS024458163///CS-1362///AK474025///BC600344///DA-45320///HE226119///PFI-1 (PF-6405761)///AB0095631///KB-145941///FT-0696776///PF-6405761///Y1244///PF-06405761///W-5960///S1216,PF-06405761,///2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzene-1-sulfonamide///2-Methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfon amide///2-?METHOXY-?N-?(3-?METHYL-?2-?OXO-?1,?2,?3,?4-?TETRAHYDROQUINAZOLIN-?6-?YL)BENZENESULFONAMIDE",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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It has been isolated from the fungus Aspergillus oryzae.","C17H18ClN3O3","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",347.1036691,"MLS000417134","InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N","InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N",0,1,0,4780145,"http://pubchem.ncbi.nlm.nih.gov/compound/4780145","chebi","MLS000417134///SMR000264366///T5343767///1-(2-chloro-4-nitrophenyl)-4-(2-methoxyphenyl)piperazine///ZINC05637897///AC1NGUE6///CHEMBL1516552///BDBM79697///cid_4780145///HMS2583J09///ZINC5637897///MCULE-4132128760///AB00551983-02///1-(2-chloro-4-nitro-phenyl)-4-(2-methoxyphenyl)piperazine///1-(2-chloranyl-4-nitro-phenyl)-4-(2-methoxyphenyl)piperazine",null,4438,"CHEBI:104889","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:104889","A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C17H18ClN3O3","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",347.1036691,"MLS000417134","InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N","InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3","APGNCGQMAUPNGB-UHFFFAOYSA-N",0,1,0,4780145,"http://pubchem.ncbi.nlm.nih.gov/compound/4780145","chebi","MLS000417134///SMR000264366///T5343767///1-(2-chloro-4-nitrophenyl)-4-(2-methoxyphenyl)piperazine///ZINC05637897///AC1NGUE6///CHEMBL1516552///BDBM79697///cid_4780145///HMS2583J09///ZINC5637897///MCULE-4132128760///AB00551983-02///1-(2-chloro-4-nitro-phenyl)-4-(2-methoxyphenyl)piperazine///1-(2-chloranyl-4-nitro-phenyl)-4-(2-methoxyphenyl)piperazine",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.365089416503906, 2389.294921875), (53.945171356201172, 2485.63037109375), (59.060932159423828, 4327.6025390625), (78.906143188476562, 5855.01513671875), (78.910797119140625, 5256.83349609375), (83.049514770507812, 3951.672607421875), (92.707496643066406, 2481.45751953125), (105.03350067138672, 10857.1337890625), (107.04952239990234, 2611.97998046875), (108.49663543701172, 2759.28662109375), (110.06007385253906, 5820.39208984375), (123.04445648193359, 6724.98388671875), (125.06027221679688, 3679.10302734375), (131.04841613769531, 3134.78369140625), (137.05996704101562, 5090.6767578125), (138.05513000488281, 46610.56640625), (147.01077270507812, 2711.91650390625), (150.0555419921875, 21604.95703125), (153.05436706542969, 15315.119140625), (162.05465698242188, 11416.0078125), (164.0345458984375, 13845.7548828125), (166.04914855957031, 3388.551025390625), (167.07063293457031, 36933.65234375), (168.06549072265625, 19443.2421875), (176.0335693359375, 3672.547119140625), (176.07054138183594, 18702.451171875), (180.06552124023438, 17804.81640625), (181.03707885742188, 3034.37841796875), (181.05038452148438, 43489.29296875), (181.06654357910156, 4506.21923828125), (183.06491088867188, 4980.79443359375), (194.08106994628906, 22183.447265625), (208.09736633300781, 3299.282958984375), (210.02145385742188, 3237.86474609375), (212.107666015625, 20017.447265625), (213.11000061035156, 6636.43505859375), (214.05029296875, 12650.9501953125), (218.08033752441406, 5503.5654296875), (231.0528564453125, 33495.80859375), (240.10285949707031, 6335.64501953125), (241.05393981933594, 3323.562255859375), (241.07588195800781, 5351.3984375), (242.08111572265625, 26795.02734375), (242.97657775878906, 3530.157958984375), (244.06134033203125, 15746.3974609375), (246.07618713378906, 26678.73828125), (258.07684326171875, 4186.6923828125), (259.08401489257812, 20441.5625), (264.087158203125, 18210.1875), (269.07028198242188, 3351.310546875), (270.04193115234375, 3545.812255859375), (270.07537841796875, 6786.244140625), (271.08419799804688, 12873.2578125), (271.20925903320312, 3376.424072265625), (272.0557861328125, 25473.720703125), (277.51278686523438, 8308.5908203125), (277.53933715820312, 3292.4404296875), (286.07107543945312, 15996.3076171875), (287.0794677734375, 137292.953125), (288.08401489257812, 6908.3310546875), (289.14056396484375, 3438.28662109375), (292.08099365234375, 5548.00927734375), (298.07366943359375, 3090.50830078125), (300.08697509765625, 6566.0703125), (302.10305786132812, 1427573.875), (303.10641479492188, 118428.3046875), (307.1527099609375, 4069.66064453125), (312.142822265625, 3326.95166015625), (316.08270263671875, 133338.859375), (317.08688354492188, 6147.29736328125), (318.09854125976562, 6112.46630859375), (329.13949584960938, 5678.0458984375), (329.17510986328125, 4464.44287109375), (329.212158203125, 3684.212158203125), (330.09799194335938, 841846.375), (331.10079956054688, 73335.1875), (331.15289306640625, 10910.2958984375), (331.18838500976562, 3547.468017578125), (347.10507202148438, 7172.44580078125), (347.14852905273438, 59128.6953125), (347.18167114257812, 39261.98046875), (347.22164916992188, 5727.70458984375), (348.0611572265625, 7877.04736328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FDXVDEUMUPQHGQ-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000554772,"FDXVDEUMUPQHGQ-UHFFFAOYSA-N",27779,"CHEBI:27434","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27434","A tolualdehyde compound with the methyl substituent at the 2-position.","C17H14O7","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C17H14O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,18-19,21H,1-2H3","FDXVDEUMUPQHGQ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111626","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111626","CPD-10434",330.0739528,"3,5,2'-Trihydroxy-7,5'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,18-19,21H,1-2H3","FDXVDEUMUPQHGQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,18-19,21H,1-2H3","FDXVDEUMUPQHGQ-UHFFFAOYSA-N",0,1,0,44258717,"http://pubchem.ncbi.nlm.nih.gov/compound/44258717","lipidmaps","3,5,2'-Trihydroxy-7,5'-dimethoxyflavone///LMPK12111626",null,27779,"CHEBI:27434","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27434","A tolualdehyde compound with the methyl substituent at the 2-position.","C17H14O7","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C17H14O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,18-19,21H,1-2H3","FDXVDEUMUPQHGQ-UHFFFAOYSA-N",{"$nulls":3},"LMPK12111626","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12111626","CPD-10434",330.0739528,"3,5,2'-Trihydroxy-7,5'-dimethoxyflavone","InChI=1S/C17H14O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,18-19,21H,1-2H3","FDXVDEUMUPQHGQ-UHFFFAOYSA-N","InChI=1S/C17H14O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,18-19,21H,1-2H3","FDXVDEUMUPQHGQ-UHFFFAOYSA-N",0,1,0,44258717,"http://pubchem.ncbi.nlm.nih.gov/compound/44258717","lipidmaps","3,5,2'-Trihydroxy-7,5'-dimethoxyflavone///LMPK12111626",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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4-position.","C18H19N3OS","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C18H19N3OS/c1-12-3-4-15-13(9-12)10-14-11-16(23-17(14)19-15)18(22)21-7-5-20(2)6-8-21/h3-4,9-11H,5-8H2,1-2H3","PPOYYNSGAQCUFH-UHFFFAOYSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758",null,null,"CPD-8773",325.1248832,"ZINC21054137","InChI=1S/C18H19N3OS/c1-12-3-4-15-13(9-12)10-14-11-16(23-17(14)19-15)18(22)21-7-5-20(2)6-8-21/h3-4,9-11H,5-8H2,1-2H3","PPOYYNSGAQCUFH-UHFFFAOYSA-N","InChI=1S/C18H19N3OS/c1-12-3-4-15-13(9-12)10-14-11-16(23-17(14)19-15)18(22)21-7-5-20(2)6-8-21/h3-4,9-11H,5-8H2,1-2H3","PPOYYNSGAQCUFH-UHFFFAOYSA-N",0,1,0,20966339,"http://pubchem.ncbi.nlm.nih.gov/compound/20966339","chebi","ZINC21054137///AKOS002046379///MCULE-7135867085///NCGC00183971-01///NCGC00183971-02",null,95530,"CHEBI:92779","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92779","A tolualdehyde compound with the methyl substituent at the 4-position.","C18H19N3OS","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C18H19N3OS/c1-12-3-4-15-13(9-12)10-14-11-16(23-17(14)19-15)18(22)21-7-5-20(2)6-8-21/h3-4,9-11H,5-8H2,1-2H3","PPOYYNSGAQCUFH-UHFFFAOYSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758",null,null,"CPD-8773",325.1248832,"ZINC21054137","InChI=1S/C18H19N3OS/c1-12-3-4-15-13(9-12)10-14-11-16(23-17(14)19-15)18(22)21-7-5-20(2)6-8-21/h3-4,9-11H,5-8H2,1-2H3","PPOYYNSGAQCUFH-UHFFFAOYSA-N","InChI=1S/C18H19N3OS/c1-12-3-4-15-13(9-12)10-14-11-16(23-17(14)19-15)18(22)21-7-5-20(2)6-8-21/h3-4,9-11H,5-8H2,1-2H3","PPOYYNSGAQCUFH-UHFFFAOYSA-N",0,1,0,20966339,"http://pubchem.ncbi.nlm.nih.gov/compound/20966339","chebi","ZINC21054137///AKOS002046379///MCULE-7135867085///NCGC00183971-01///NCGC00183971-02",null,2536,"AN2","WaterND",-2579435.241,808258.0203,-3.191351247,0.01880421,"348.1015@3.82",0.08775741,3.82]
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group.","C34H34N2O6S","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C34H34N2O6S/c37-19-23-5-7-24(8-6-23)20-39-33-17-26(28-21-43-32-4-2-1-3-27(28)32)16-31(42-33)34(38)36-13-11-35(12-14-36)18-25-9-10-29-30(15-25)41-22-40-29/h1-10,15-16,21,26,33,37H,11-14,17-20,22H2/t26-,33+/m0/s1","CYKOLZWTLFGEPE-OOOSNSGVSA-N",null,"C02022","http://www.genome.jp/dbget-bin/www_bget?C02022",null,null,"D-ERYTHRULOSE",598.2137578,"MLS000834504","InChI=1S/C34H34N2O6S/c37-19-23-5-7-24(8-6-23)20-39-33-17-26(28-21-43-32-4-2-1-3-27(28)32)16-31(42-33)34(38)36-13-11-35(12-14-36)18-25-9-10-29-30(15-25)41-22-40-29/h1-10,15-16,21,26,33,37H,11-14,17-20,22H2","CYKOLZWTLFGEPE-UHFFFAOYSA-N","InChI=1S/C34H34N2O6S/c37-19-23-5-7-24(8-6-23)20-39-33-17-26(28-21-43-32-4-2-1-3-27(28)32)16-31(42-33)34(38)36-13-11-35(12-14-36)18-25-9-10-29-30(15-25)41-22-40-29/h1-10,15-16,21,26,33,37H,11-14,17-20,22H2/t26-,33+/m0/s1","CYKOLZWTLFGEPE-OOOSNSGVSA-N",0,1,0,16187139,"http://pubchem.ncbi.nlm.nih.gov/compound/16187139","chebi","MLS000834504///CHEMBL1456768///HMS2227K07///SMR000386220///BRD-K94579643-001-02-4///((2R,4R)-4-(benzo[b]thiophen-3-yl)-2-(4-(hydroxymethyl)benzyloxy)-3,4-dihydro-2H-pyran-6-yl)(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)methanone",null,19617,"CHEBI:116262","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:116262","A thiol in which the sulfanyl group is attached to a phenyl group.","C34H34N2O6S","HMDB33746","http://www.hmdb.ca/metabolites/HMDB33746",null,"InChI=1S/C34H34N2O6S/c37-19-23-5-7-24(8-6-23)20-39-33-17-26(28-21-43-32-4-2-1-3-27(28)32)16-31(42-33)34(38)36-13-11-35(12-14-36)18-25-9-10-29-30(15-25)41-22-40-29/h1-10,15-16,21,26,33,37H,11-14,17-20,22H2/t26-,33+/m0/s1","CYKOLZWTLFGEPE-OOOSNSGVSA-N",null,"C02022","http://www.genome.jp/dbget-bin/www_bget?C02022",null,null,"D-ERYTHRULOSE",598.2137578,"MLS000834504","InChI=1S/C34H34N2O6S/c37-19-23-5-7-24(8-6-23)20-39-33-17-26(28-21-43-32-4-2-1-3-27(28)32)16-31(42-33)34(38)36-13-11-35(12-14-36)18-25-9-10-29-30(15-25)41-22-40-29/h1-10,15-16,21,26,33,37H,11-14,17-20,22H2","CYKOLZWTLFGEPE-UHFFFAOYSA-N","InChI=1S/C34H34N2O6S/c37-19-23-5-7-24(8-6-23)20-39-33-17-26(28-21-43-32-4-2-1-3-27(28)32)16-31(42-33)34(38)36-13-11-35(12-14-36)18-25-9-10-29-30(15-25)41-22-40-29/h1-10,15-16,21,26,33,37H,11-14,17-20,22H2/t26-,33+/m0/s1","CYKOLZWTLFGEPE-OOOSNSGVSA-N",0,1,0,16187139,"http://pubchem.ncbi.nlm.nih.gov/compound/16187139","chebi","MLS000834504///CHEMBL1456768///HMS2227K07///SMR000386220///BRD-K94579643-001-02-4///((2R,4R)-4-(benzo[b]thiophen-3-yl)-2-(4-(hydroxymethyl)benzyloxy)-3,4-dihydro-2H-pyran-6-yl)(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)methanone",null,1225,"AN2","WaterND",-917185.9004,326243.2648,-2.811355818,0.030701343,"599.2158@3.99",0.119412183,3.99]
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respectively.","C22H24O8","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C22H24O8/c1-22(2,27)8-7-11-9-12(5-6-13(11)23)19-21(29-4)18(26)16-15(30-19)10-14(24)20(28-3)17(16)25/h5-6,9-10,23-25,27H,7-8H2,1-4H3","AMAMGOYSZHKBTQ-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMPK12112854","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112854","CPD-16714",416.1471177,"LMPK12112854","InChI=1S/C22H24O8/c1-22(2,27)8-7-11-9-12(5-6-13(11)23)19-21(29-4)18(26)16-15(30-19)10-14(24)20(28-3)17(16)25/h5-6,9-10,23-25,27H,7-8H2,1-4H3","AMAMGOYSZHKBTQ-UHFFFAOYSA-N","InChI=1S/C22H24O8/c1-22(2,27)8-7-11-9-12(5-6-13(11)23)19-21(29-4)18(26)16-15(30-19)10-14(24)20(28-3)17(16)25/h5-6,9-10,23-25,27H,7-8H2,1-4H3","AMAMGOYSZHKBTQ-UHFFFAOYSA-N",0,1,0,44259767,"http://pubchem.ncbi.nlm.nih.gov/compound/44259767","lipidmaps","LMPK12112854",null,3647,"CHEBI:86371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86371","A omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively.","C22H24O8","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C22H24O8/c1-22(2,27)8-7-11-9-12(5-6-13(11)23)19-21(29-4)18(26)16-15(30-19)10-14(24)20(28-3)17(16)25/h5-6,9-10,23-25,27H,7-8H2,1-4H3","AMAMGOYSZHKBTQ-UHFFFAOYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406","LMPK12112854","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12112854","CPD-16714",416.1471177,"LMPK12112854","InChI=1S/C22H24O8/c1-22(2,27)8-7-11-9-12(5-6-13(11)23)19-21(29-4)18(26)16-15(30-19)10-14(24)20(28-3)17(16)25/h5-6,9-10,23-25,27H,7-8H2,1-4H3","AMAMGOYSZHKBTQ-UHFFFAOYSA-N","InChI=1S/C22H24O8/c1-22(2,27)8-7-11-9-12(5-6-13(11)23)19-21(29-4)18(26)16-15(30-19)10-14(24)20(28-3)17(16)25/h5-6,9-10,23-25,27H,7-8H2,1-4H3","AMAMGOYSZHKBTQ-UHFFFAOYSA-N",0,1,0,44259767,"http://pubchem.ncbi.nlm.nih.gov/compound/44259767","lipidmaps","LMPK12112854",null,846,"AN2","WaterND",5950291.327,2112620.647,2.816545098,0.030492409,"417.1415@2.69",0.118964092,2.69]
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description","C15H28O13",{"$nulls":3},"InChI=1S/C15H28O13/c16-1-5(18)3-25-14-13(24)11(22)9(20)7(28-14)4-26-15-12(23)10(21)8(19)6(2-17)27-15/h5-24H,1-4H2/t5-,6?,7?,8?,9?,10?,11?,12?,13?,14?,15?/m1/s1","CPJPQXHWHOMKBP-AEDMWMKCSA-N",{"$nulls":5},"CPD-10434",416.152991,"Untitled","InChI=1S/C15H28O13/c16-1-5(18)3-25-14-13(24)11(22)9(20)7(28-14)4-26-15-12(23)10(21)8(19)6(2-17)27-15/h5-24H,1-4H2","CPJPQXHWHOMKBP-UHFFFAOYSA-N","InChI=1S/C15H28O13/c16-1-5(18)3-25-14-13(24)11(22)9(20)7(28-14)4-26-15-12(23)10(21)8(19)6(2-17)27-15/h5-24H,1-4H2/t5-,6?,7?,8?,9?,10?,11?,12?,13?,14?,15?/m1/s1","CPJPQXHWHOMKBP-AEDMWMKCSA-N",0,0,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,196333,"CHEBI:42465///CHEBI:61909","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42465///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61909","No description","C15H28O13",{"$nulls":3},"InChI=1S/C15H28O13/c16-1-5(18)3-25-14-13(24)11(22)9(20)7(28-14)4-26-15-12(23)10(21)8(19)6(2-17)27-15/h5-24H,1-4H2/t5-,6?,7?,8?,9?,10?,11?,12?,13?,14?,15?/m1/s1","CPJPQXHWHOMKBP-AEDMWMKCSA-N",{"$nulls":5},"CPD-10434",416.152991,"Untitled","InChI=1S/C15H28O13/c16-1-5(18)3-25-14-13(24)11(22)9(20)7(28-14)4-26-15-12(23)10(21)8(19)6(2-17)27-15/h5-24H,1-4H2","CPJPQXHWHOMKBP-UHFFFAOYSA-N","InChI=1S/C15H28O13/c16-1-5(18)3-25-14-13(24)11(22)9(20)7(28-14)4-26-15-12(23)10(21)8(19)6(2-17)27-15/h5-24H,1-4H2/t5-,6?,7?,8?,9?,10?,11?,12?,13?,14?,15?/m1/s1","CPJPQXHWHOMKBP-AEDMWMKCSA-N",0,0,0,11668,"http://pubchem.ncbi.nlm.nih.gov/compound/11668","chebi///wikidata///metacyc","Ethanesulfonic acid///594-45-6///Ethylsulfonic Acid///Ethanesulphonic acid///ethane sulfonic acid///ethane sulphonic acid///ethylsulphonic acid///1-ethanesulfonic acid///2-ethanesulfonic acid///UNII-599310E3U2///Ethane sulfonate///599310E3U2///ethansulfonic acid///ACMC-209mdh///methylmethane sulfonic acid///Ethanesulfonic acid solution///AC1L1XV0///SCHEMBL1904///186260_ALDRICH///471550_ALDRICH///CHEBI:42465///CTK1H2133///CCIVGXIOQKPBKL-UHFFFAOYSA-N///ZINC3861350///EINECS 209-843-0///ANW-33267///AKOS015903065///DB03635///RL04243///TRA0034982///AJ-46176///AK159158///AN-46246///OR079789///SC-46368///U403///DB-053390///TR-020619///E0033///FT-0625725///11038-EP2269610A2///11038-EP2270006A1///11038-EP2270011A1///11038-EP2275401A1///11038-EP2277848A1///11038-EP2277858A1///11038-EP2277867A2///11038-EP2280003A2///11038-EP2281563A1///11038-EP2287153A1///11038-EP2289510A1///11038-EP2289518A1///11038-EP2289890A1///11038-EP2292231A1///11038-EP2292234A1///11038-EP2292592A1///11038-EP2292597A1///11038-EP2295416A2///11038-EP2298735A1///11038-EP2298747A1///11038-EP2298748A2///11038-EP2298755A1///11038-EP2301544A1///11038-EP2301922A1///11038-EP2301931A1///11038-EP2301937A1///11038-EP2305257A1///11038-EP2305641A1///11038-EP2305646A1///11038-EP2305649A1///11038-EP2305673A1///11038-EP2308851A1///11038-EP2308857A1///11038-EP2308869A1///11038-EP2311809A1///11038-EP2311811A1///11038-EP2311834A1///11038-EP2311842A2///11038-EP2314574A1///11038-EP2314586A1///11038-EP2314593A1///11038-EP2316457A1///11038-EP2316458A1///11038-EP2316459A1///11038-EP2316825A1///11038-EP2316826A1///11038-EP2316827A1///11038-EP2316828A1///94016-EP2284160A1///94016-EP2284169A1///94016-EP2287161A1///94016-EP2287162A1///94016-EP2305672A1///W-105320///I14-17442///InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5",null,846,"AN2","WaterND",5950291.327,2112620.647,2.816545098,0.030492409,"417.1415@2.69",0.118964092,2.69]
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group.","C21H19F3N4O2","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C21H19F3N4O2/c22-21(23,24)15-5-4-8-17(13-15)26-9-11-27(12-10-26)18-14-19(29)28(20(30)25-18)16-6-2-1-3-7-16/h1-8,13-14H,9-12H2,(H,25,30)","JRKDAPYVXRVOCU-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",416.1460105,"MLS003153120","InChI=1S/C21H19F3N4O2/c22-21(23,24)15-5-4-8-17(13-15)26-9-11-27(12-10-26)18-14-19(29)28(20(30)25-18)16-6-2-1-3-7-16/h1-8,13-14H,9-12H2,(H,25,30)","JRKDAPYVXRVOCU-UHFFFAOYSA-N","InChI=1S/C21H19F3N4O2/c22-21(23,24)15-5-4-8-17(13-15)26-9-11-27(12-10-26)18-14-19(29)28(20(30)25-18)16-6-2-1-3-7-16/h1-8,13-14H,9-12H2,(H,25,30)","JRKDAPYVXRVOCU-UHFFFAOYSA-N",0,1,0,45480137,"http://pubchem.ncbi.nlm.nih.gov/compound/45480137","chebi","MLS003153120///SMR001857784///SR-03000001409///SR-03000001409-1///3-phenyl-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}pyrimidine-2,4(1H,3H)-dione",null,57097,"CHEBI:92150","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92150","A methyl ketone that is acetone in which one of the hydrogens of the methyl group has been replaced by a phenyl group.","C21H19F3N4O2","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C21H19F3N4O2/c22-21(23,24)15-5-4-8-17(13-15)26-9-11-27(12-10-26)18-14-19(29)28(20(30)25-18)16-6-2-1-3-7-16/h1-8,13-14H,9-12H2,(H,25,30)","JRKDAPYVXRVOCU-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",416.1460105,"MLS003153120","InChI=1S/C21H19F3N4O2/c22-21(23,24)15-5-4-8-17(13-15)26-9-11-27(12-10-26)18-14-19(29)28(20(30)25-18)16-6-2-1-3-7-16/h1-8,13-14H,9-12H2,(H,25,30)","JRKDAPYVXRVOCU-UHFFFAOYSA-N","InChI=1S/C21H19F3N4O2/c22-21(23,24)15-5-4-8-17(13-15)26-9-11-27(12-10-26)18-14-19(29)28(20(30)25-18)16-6-2-1-3-7-16/h1-8,13-14H,9-12H2,(H,25,30)","JRKDAPYVXRVOCU-UHFFFAOYSA-N",0,1,0,45480137,"http://pubchem.ncbi.nlm.nih.gov/compound/45480137","chebi","MLS003153120///SMR001857784///SR-03000001409///SR-03000001409-1///3-phenyl-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}pyrimidine-2,4(1H,3H)-dione",null,3432,"AN2","WaterND",-563168.4024,130348.6595,-4.320477132,0.004980123,"417.1203@3.66",0.040020256,3.66]
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(366.10372924804688, 4099.31396484375), (367.11813354492188, 46721.62109375), (368.12579345703125, 6349.53515625), (369.13385009765625, 5177.3173828125), (385.12942504882812, 274800.21875), (386.13278198242188, 30444.939453125), (387.14523315429688, 89872.421875), (388.14797973632812, 6426.689453125), (399.14529418945312, 48598.26171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MPRUPAINZQILBH-PFSLXQJOSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.021957141,"MPRUPAINZQILBH-PFSLXQJOSA-N",76174,"CHEBI:110221","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:110221","No description","C21H21FN2O6",{"$nulls":3},"InChI=1S/C21H21FN2O6/c22-11-1-3-12(4-2-11)23-21(28)24-13-5-6-17-15(7-13)16-8-14(9-19(26)27)29-18(10-25)20(16)30-17/h1-7,14,16,18,20,25H,8-10H2,(H,26,27)(H2,23,24,28)/t14-,16-,18-,20+/m0/s1","MPRUPAINZQILBH-PFSLXQJOSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},416.1383646,"BRD-K55748336-001-01-6","InChI=1S/C21H21FN2O6/c22-11-1-3-12(4-2-11)23-21(28)24-13-5-6-17-15(7-13)16-8-14(9-19(26)27)29-18(10-25)20(16)30-17/h1-7,14,16,18,20,25H,8-10H2,(H,26,27)(H2,23,24,28)","MPRUPAINZQILBH-UHFFFAOYSA-N","InChI=1S/C21H21FN2O6/c22-11-1-3-12(4-2-11)23-21(28)24-13-5-6-17-15(7-13)16-8-14(9-19(26)27)29-18(10-25)20(16)30-17/h1-7,14,16,18,20,25H,8-10H2,(H,26,27)(H2,23,24,28)/t14-,16-,18-,20+/m0/s1","MPRUPAINZQILBH-PFSLXQJOSA-N",0,1,0,54647964,"http://pubchem.ncbi.nlm.nih.gov/compound/54647964","chebi","BRD-K55748336-001-01-6",null,76174,"CHEBI:110221","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:110221","No description","C21H21FN2O6",{"$nulls":3},"InChI=1S/C21H21FN2O6/c22-11-1-3-12(4-2-11)23-21(28)24-13-5-6-17-15(7-13)16-8-14(9-19(26)27)29-18(10-25)20(16)30-17/h1-7,14,16,18,20,25H,8-10H2,(H,26,27)(H2,23,24,28)/t14-,16-,18-,20+/m0/s1","MPRUPAINZQILBH-PFSLXQJOSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},416.1383646,"BRD-K55748336-001-01-6","InChI=1S/C21H21FN2O6/c22-11-1-3-12(4-2-11)23-21(28)24-13-5-6-17-15(7-13)16-8-14(9-19(26)27)29-18(10-25)20(16)30-17/h1-7,14,16,18,20,25H,8-10H2,(H,26,27)(H2,23,24,28)","MPRUPAINZQILBH-UHFFFAOYSA-N","InChI=1S/C21H21FN2O6/c22-11-1-3-12(4-2-11)23-21(28)24-13-5-6-17-15(7-13)16-8-14(9-19(26)27)29-18(10-25)20(16)30-17/h1-7,14,16,18,20,25H,8-10H2,(H,26,27)(H2,23,24,28)/t14-,16-,18-,20+/m0/s1","MPRUPAINZQILBH-PFSLXQJOSA-N",0,1,0,54647964,"http://pubchem.ncbi.nlm.nih.gov/compound/54647964","chebi","BRD-K55748336-001-01-6",null,846,"AN2","WaterND",5950291.327,2112620.647,2.816545098,0.030492409,"417.1415@2.69",0.118964092,2.69]
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Isolated from Penicillium commune, it exhibits antibacterial activity.","C22H24O8",{"$nulls":3},"InChI=1S/C22H24O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h5-8,16,23-25H,9-10H2,1-4H3/b6-5+/t16-,22-/m1/s1","BVPLOPDDUJTCFL-JBAXFHHXSA-N",{"$nulls":5},"CPD-10434",416.1471177,"Comazaphilone C","InChI=1S/C22H24O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h5-8,16,23-25H,9-10H2,1-4H3","BVPLOPDDUJTCFL-UHFFFAOYSA-N","InChI=1S/C22H24O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h5-8,16,23-25H,9-10H2,1-4H3/b6-5+/t16-,22-/m1/s1","BVPLOPDDUJTCFL-JBAXFHHXSA-N",0,1,0,51041752,"http://pubchem.ncbi.nlm.nih.gov/compound/51041752","chebi","Comazaphilone C///CHEBI:70012///CHEMBL1689197///(6R,7R)-6-Hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-7-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate///[(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-7-yl] 3,4-dihydroxy-2-methoxy-6-methyl-benzoate///rel-(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-7-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate",null,12602,"CHEBI:70012","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70012","An azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. Isolated from Penicillium commune, it exhibits antibacterial activity.","C22H24O8",{"$nulls":3},"InChI=1S/C22H24O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h5-8,16,23-25H,9-10H2,1-4H3/b6-5+/t16-,22-/m1/s1","BVPLOPDDUJTCFL-JBAXFHHXSA-N",{"$nulls":5},"CPD-10434",416.1471177,"Comazaphilone C","InChI=1S/C22H24O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h5-8,16,23-25H,9-10H2,1-4H3","BVPLOPDDUJTCFL-UHFFFAOYSA-N","InChI=1S/C22H24O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h5-8,16,23-25H,9-10H2,1-4H3/b6-5+/t16-,22-/m1/s1","BVPLOPDDUJTCFL-JBAXFHHXSA-N",0,1,0,51041752,"http://pubchem.ncbi.nlm.nih.gov/compound/51041752","chebi","Comazaphilone C///CHEBI:70012///CHEMBL1689197///(6R,7R)-6-Hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-7-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate///[(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-7-yl] 3,4-dihydroxy-2-methoxy-6-methyl-benzoate///rel-(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-7-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate",null,846,"AN2","WaterND",5950291.327,2112620.647,2.816545098,0.030492409,"417.1415@2.69",0.118964092,2.69]
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4-position.","C17H25N3O4S2","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-","GMAUQNJOSOMMHI-JXAWBTAJSA-N",null,"C18414","http://www.genome.jp/dbget-bin/www_bget?C18414",null,null,"CPD-8773",399.1286483,"Alanycarb","InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3","GMAUQNJOSOMMHI-UHFFFAOYSA-N","InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-","GMAUQNJOSOMMHI-JXAWBTAJSA-N",0,1,0,9576091,"http://pubchem.ncbi.nlm.nih.gov/compound/9576091","chebi","Alanycarb///Alanycarb [ISO]///OK 135///UNII-767O73WB8X///83130-01-2///ethyl (3Z)-9-benzyl-3,7-dimethyl-6-oxo-5-oxa-2,8-dithia-4,7,9-triazadodec-3-en-12-oate///5-Oxa-2,8-dithia-4,7,9-triazadodec-3-en-12-oic acid, 3,7-dimethyl-6-oxo-9-(phenylmethyl)-, ethyl ester, 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acid.","C22H22N2O5","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C22H22N2O5/c1-27-17-8-5-15(6-9-17)24-22-19(21(26)23-13-18-3-2-10-28-18)11-14-4-7-16(25)12-20(14)29-22/h4-9,11-12,18,24H,2-3,10,13H2,1H3,(H,23,26)","GKETXHKHJGXDQB-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",394.1528718,"SMR000002219","InChI=1S/C22H22N2O5/c1-27-17-8-5-15(6-9-17)24-22-19(21(26)23-13-18-3-2-10-28-18)11-14-4-7-16(25)12-20(14)29-22/h4-9,11-12,18,24H,2-3,10,13H2,1H3,(H,23,26)","GKETXHKHJGXDQB-UHFFFAOYSA-N","InChI=1S/C22H22N2O5/c1-27-17-8-5-15(6-9-17)24-22-19(21(26)23-13-18-3-2-10-28-18)11-14-4-7-16(25)12-20(14)29-22/h4-9,11-12,18,24H,2-3,10,13H2,1H3,(H,23,26)","GKETXHKHJGXDQB-UHFFFAOYSA-N",0,1,0,645570,"http://pubchem.ncbi.nlm.nih.gov/compound/645570","chebi","SMR000002219///MLS000031257///2-(4-methoxyanilino)-7-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide///(2Z)-7-hydroxy-2-[(4-methoxyphenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide///7-Hydroxy-2-[(Z)-4-methoxy-phenylimino]-2H-chromene-3-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide///AC1LDBRK///Oprea1_169742///MLS001368496///cid_645570///thymidine/ATP (1:1 mixture)///CHEMBL3210451///REGID_for_CID_645570///BDBM30656///HMS2396N09///HTS006199///STL112854///AKOS005715028///MCULE-2111160800///ASN 03325796///7-keto-2-(p-anisidino)-N-(tetrahydrofurfuryl)chromene-3-carboxamide///2-(4-methoxyanilino)-7-oxo-N-(2-oxolanylmethyl)-1-benzopyran-3-carboxamide///2-[(4-methoxyphenyl)amino]-7-oxidanylidene-N-(oxolan-2-ylmethyl)chromene-3-carboxamide",null,35664,"CHEBI:114346","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:114346","The (2S,3R)-stereoisomer of 2,3-dihydroxybutanoic acid.","C22H22N2O5","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C22H22N2O5/c1-27-17-8-5-15(6-9-17)24-22-19(21(26)23-13-18-3-2-10-28-18)11-14-4-7-16(25)12-20(14)29-22/h4-9,11-12,18,24H,2-3,10,13H2,1H3,(H,23,26)","GKETXHKHJGXDQB-UHFFFAOYSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",394.1528718,"SMR000002219","InChI=1S/C22H22N2O5/c1-27-17-8-5-15(6-9-17)24-22-19(21(26)23-13-18-3-2-10-28-18)11-14-4-7-16(25)12-20(14)29-22/h4-9,11-12,18,24H,2-3,10,13H2,1H3,(H,23,26)","GKETXHKHJGXDQB-UHFFFAOYSA-N","InChI=1S/C22H22N2O5/c1-27-17-8-5-15(6-9-17)24-22-19(21(26)23-13-18-3-2-10-28-18)11-14-4-7-16(25)12-20(14)29-22/h4-9,11-12,18,24H,2-3,10,13H2,1H3,(H,23,26)","GKETXHKHJGXDQB-UHFFFAOYSA-N",0,1,0,645570,"http://pubchem.ncbi.nlm.nih.gov/compound/645570","chebi","SMR000002219///MLS000031257///2-(4-methoxyanilino)-7-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide///(2Z)-7-hydroxy-2-[(4-methoxyphenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide///7-Hydroxy-2-[(Z)-4-methoxy-phenylimino]-2H-chromene-3-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide///AC1LDBRK///Oprea1_169742///MLS001368496///cid_645570///thymidine/ATP (1:1 mixture)///CHEMBL3210451///REGID_for_CID_645570///BDBM30656///HMS2396N09///HTS006199///STL112854///AKOS005715028///MCULE-2111160800///ASN 03325796///7-keto-2-(p-anisidino)-N-(tetrahydrofurfuryl)chromene-3-carboxamide///2-(4-methoxyanilino)-7-oxo-N-(2-oxolanylmethyl)-1-benzopyran-3-carboxamide///2-[(4-methoxyphenyl)amino]-7-oxidanylidene-N-(oxolan-2-ylmethyl)chromene-3-carboxamide",null,846,"AN2","WaterND",5950291.327,2112620.647,2.816545098,0.030492409,"417.1415@2.69",0.118964092,2.69]
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0.00054857990946]",0.031849128,"MPXYHEQTTLDTMZ-OGMXRKNYSA-N",76238,"CHEBI:100054","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:100054","No description","C27H34N2O7S",{"$nulls":3},"InChI=1S/C27H34N2O7S/c1-34-19-8-5-9-21(13-19)37(32,33)29-18-10-11-24-22(12-18)23-14-20(35-25(16-30)27(23)36-24)15-26(31)28-17-6-3-2-4-7-17/h5,8-13,17,20,23,25,27,29-30H,2-4,6-7,14-16H2,1H3,(H,28,31)/t20-,23+,25-,27-/m0/s1","MPXYHEQTTLDTMZ-OGMXRKNYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},530.2086724,"CHEMBL2356697","InChI=1S/C27H34N2O7S/c1-34-19-8-5-9-21(13-19)37(32,33)29-18-10-11-24-22(12-18)23-14-20(35-25(16-30)27(23)36-24)15-26(31)28-17-6-3-2-4-7-17/h5,8-13,17,20,23,25,27,29-30H,2-4,6-7,14-16H2,1H3,(H,28,31)","MPXYHEQTTLDTMZ-UHFFFAOYSA-N","InChI=1S/C27H34N2O7S/c1-34-19-8-5-9-21(13-19)37(32,33)29-18-10-11-24-22(12-18)23-14-20(35-25(16-30)27(23)36-24)15-26(31)28-17-6-3-2-4-7-17/h5,8-13,17,20,23,25,27,29-30H,2-4,6-7,14-16H2,1H3,(H,28,31)/t20-,23+,25-,27-/m0/s1","MPXYHEQTTLDTMZ-OGMXRKNYSA-N",0,1,0,54645999,"http://pubchem.ncbi.nlm.nih.gov/compound/54645999","chebi","CHEMBL2356697///BRD-K49434056-001-01-0",null,76238,"CHEBI:100054","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:100054","No description","C27H34N2O7S",{"$nulls":3},"InChI=1S/C27H34N2O7S/c1-34-19-8-5-9-21(13-19)37(32,33)29-18-10-11-24-22(12-18)23-14-20(35-25(16-30)27(23)36-24)15-26(31)28-17-6-3-2-4-7-17/h5,8-13,17,20,23,25,27,29-30H,2-4,6-7,14-16H2,1H3,(H,28,31)/t20-,23+,25-,27-/m0/s1","MPXYHEQTTLDTMZ-OGMXRKNYSA-N",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",{"$nulls":3},530.2086724,"CHEMBL2356697","InChI=1S/C27H34N2O7S/c1-34-19-8-5-9-21(13-19)37(32,33)29-18-10-11-24-22(12-18)23-14-20(35-25(16-30)27(23)36-24)15-26(31)28-17-6-3-2-4-7-17/h5,8-13,17,20,23,25,27,29-30H,2-4,6-7,14-16H2,1H3,(H,28,31)","MPXYHEQTTLDTMZ-UHFFFAOYSA-N","InChI=1S/C27H34N2O7S/c1-34-19-8-5-9-21(13-19)37(32,33)29-18-10-11-24-22(12-18)23-14-20(35-25(16-30)27(23)36-24)15-26(31)28-17-6-3-2-4-7-17/h5,8-13,17,20,23,25,27,29-30H,2-4,6-7,14-16H2,1H3,(H,28,31)/t20-,23+,25-,27-/m0/s1","MPXYHEQTTLDTMZ-OGMXRKNYSA-N",0,1,0,54645999,"http://pubchem.ncbi.nlm.nih.gov/compound/54645999","chebi","CHEMBL2356697///BRD-K49434056-001-01-0",null,4900,"AN2","WaterND",-126251.4131,36755.88434,-3.434862618,0.013888115,"531.2212@2.30",0.074065521,2.3]
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alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C22H32ClN5O5S","HMDB29188///HMDB02432","http://www.hmdb.ca/metabolites/HMDB29188///http://www.hmdb.ca/metabolites/HMDB02432",null,"InChI=1S/C22H32ClN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17+,21-/m1/s1","XRXVGTRBMNTJPS-LLGFUMIMSA-N",{"$nulls":5},"CPD-14103",513.1812678,"MLS003129696","InChI=1S/C22H32ClN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3","XRXVGTRBMNTJPS-UHFFFAOYSA-N","InChI=1S/C22H32ClN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17+,21-/m1/s1","XRXVGTRBMNTJPS-LLGFUMIMSA-N",0,1,0,44492575,"http://pubchem.ncbi.nlm.nih.gov/compound/44492575","chebi","MLS003129696///CHEMBL3188416///SMR001834142///BRD-K86914375-001-01-9///BRD-K86914375-001-02-7",null,143328,"CHEBI:113527","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:113527","An alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl.///An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl.","C22H32ClN5O5S","HMDB29188///HMDB02432","http://www.hmdb.ca/metabolites/HMDB29188///http://www.hmdb.ca/metabolites/HMDB02432",null,"InChI=1S/C22H32ClN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17+,21-/m1/s1","XRXVGTRBMNTJPS-LLGFUMIMSA-N",{"$nulls":5},"CPD-14103",513.1812678,"MLS003129696","InChI=1S/C22H32ClN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3","XRXVGTRBMNTJPS-UHFFFAOYSA-N","InChI=1S/C22H32ClN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17+,21-/m1/s1","XRXVGTRBMNTJPS-LLGFUMIMSA-N",0,1,0,44492575,"http://pubchem.ncbi.nlm.nih.gov/compound/44492575","chebi","MLS003129696///CHEMBL3188416///SMR001834142///BRD-K86914375-001-01-9///BRD-K86914375-001-02-7",null,4900,"AN2","WaterND",-126251.4131,36755.88434,-3.434862618,0.013888115,"531.2212@2.30",0.074065521,2.3]
[369,7.7993455,1257589,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.384231567382812, 1937.36279296875), (53.083976745605469, 1705.19482421875), (60.045608520507812, 2565.233642578125), (60.569690704345703, 1765.0906982421875), (65.016136169433594, 2072.293701171875), (67.232810974121094, 2349.94287109375), (80.423316955566406, 2134.774169921875), (119.55982208251953, 2145.579833984375), (199.44544982910156, 2323.824951171875), (213.70770263671875, 2130.163330078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HXOGMKPCIDSSKJ-NKBLVAAJSA-O.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.94E-5,"d":"2.94E-05"},"HXOGMKPCIDSSKJ-NKBLVAAJSA-O",45524,"CHEBI:89746","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89746","A hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine.","C21H38NO4+","HMDB13331","http://www.hmdb.ca/metabolites/HMDB13331",null,"InChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(22(2,3)4)17-18-20(23)24/h12-15,19H,5-11,16-18H2,1-4H3/p+1/b13-12+,15-14+/t19-/m0/s1","HXOGMKPCIDSSKJ-NKBLVAAJSA-O",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",null,null,"CPD0-1378",368.2795351,"3, 5-Tetradecadiencarnitine","InChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(22(2,3)4)17-18-20(23)24/h12-15,19H,5-11,16-18H2,1-4H3/p+1","HXOGMKPCIDSSKJ-UHFFFAOYSA-O","InChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(22(2,3)4)17-18-20(23)24/h12-15,19H,5-11,16-18H2,1-4H3/p+1/b13-12+,15-14+/t19-/m0/s1","HXOGMKPCIDSSKJ-NKBLVAAJSA-O",0,1,1,101173,"http://pubchem.ncbi.nlm.nih.gov/compound/101173","chebi///hmdb","(3E,5E)-tetradecadiencarnitine///(3E,5E)-tetradecadienoylcarnitine///(E,E)-3, 5-tetradecadiencarnitine",null,45524,"CHEBI:89746","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89746","A hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine.","C21H38NO4+","HMDB13331","http://www.hmdb.ca/metabolites/HMDB13331",null,"InChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(22(2,3)4)17-18-20(23)24/h12-15,19H,5-11,16-18H2,1-4H3/p+1/b13-12+,15-14+/t19-/m0/s1","HXOGMKPCIDSSKJ-NKBLVAAJSA-O",null,"C19406","http://www.genome.jp/dbget-bin/www_bget?C19406",null,null,"CPD0-1378",368.2795351,"3, 5-Tetradecadiencarnitine","InChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(22(2,3)4)17-18-20(23)24/h12-15,19H,5-11,16-18H2,1-4H3/p+1","HXOGMKPCIDSSKJ-UHFFFAOYSA-O","InChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(22(2,3)4)17-18-20(23)24/h12-15,19H,5-11,16-18H2,1-4H3/p+1/b13-12+,15-14+/t19-/m0/s1","HXOGMKPCIDSSKJ-NKBLVAAJSA-O",0,1,1,101173,"http://pubchem.ncbi.nlm.nih.gov/compound/101173","chebi///hmdb","(3E,5E)-tetradecadiencarnitine///(3E,5E)-tetradecadienoylcarnitine///(E,E)-3, 5-tetradecadiencarnitine",null,2854,"AN2","WaterND",-1823378.879,546787.6503,-3.334711159,0.015714509,"369.3017@7.51",0.079961097,7.51]
[407,3.2044588,6239027,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.675975799560547, 4511.2431640625), (56.965358734130859, 4844.37646484375), (57.034446716308594, 29266.515625), (60.382431030273438, 4682.13427734375), (61.029365539550781, 58962.81640625), (69.034492492675781, 111215.7578125), (71.049980163574219, 12175.3388671875), (73.02923583984375, 35103.88671875), (79.720321655273438, 4838.62255859375), (81.034400939941406, 57089.1484375), (84.960823059082031, 42594.76953125), (85.029266357421875, 459784.53125), (86.032615661621094, 13030.853515625), (87.044723510742188, 45337.34375), (91.039848327636719, 53074.80859375), (95.049919128417969, 10113.9521484375), (97.029167175292969, 167714.15625), (98.032356262207031, 11275.4306640625), (98.976043701171875, 45641.8203125), (99.044754028320312, 29663.5546875), (109.02892303466797, 41060.55859375), (110.06079864501953, 21037.953125), (110.97581481933594, 49270.08984375), (116.98697662353516, 6737.8759765625), (122.06002044677734, 9055.857421875), (123.04487609863281, 7695.37744140625), (127.03945159912109, 150092.046875), (127.04792785644531, 11384.1552734375), (128.98625183105469, 35158.69921875), (137.05914306640625, 7158.74462890625), (138.05506896972656, 53138.41796875), (139.06282043457031, 7965.31591796875), (143.0018310546875, 12972.0458984375), (144.9815673828125, 11721.3984375), (145.0499267578125, 145200.625), (146.052734375, 8317.14453125), (146.99626159667969, 8519.533203125), (149.04777526855469, 8802.4423828125), (150.05546569824219, 26344.29296875), (153.05458068847656, 9518.2431640625), (158.99690246582031, 32104.388671875), (164.07130432128906, 33246.5078125), (165.04266357421875, 13141.5390625), (166.05039978027344, 273150.53125), (167.053955078125, 115803.5390625), (168.05583190917969, 23243.69921875), (170.08181762695312, 21934.8984375), (170.99705505371094, 23687.923828125), (177.00669860839844, 9824.07421875), (178.050537109375, 108583.359375), (178.53759765625, 7708.6396484375), (179.05845642089844, 67967.3203125), (180.0655517578125, 62790.58984375), (180.98248291015625, 7272.66357421875), (182.99800109863281, 6493.1279296875), (184.00462341308594, 12925.23828125), (186.99180603027344, 8857.6513671875), (191.03924560546875, 12679.0029296875), (194.04548645019531, 82125.921875), (195.0498046875, 64494.578125), (196.05081176757812, 11484.265625), (198.53341674804688, 11856.828125), (201.00790405273438, 23148.953125), (205.00291442871094, 10676.525390625), (206.5321044921875, 11394.072265625), (207.53933715820312, 30644.4296875), (208.06101989746094, 90357.4140625), (209.06497192382812, 9467.5751953125), (219.01766967773438, 110001.9296875), (222.00811767578125, 23818.23828125), (226.07234191894531, 50920.3828125), (227.07499694824219, 58195.03125), (228.07643127441406, 10186.8076171875), (232.07144165039062, 30041.08203125), (232.99772644042969, 6856.44287109375), (236.02253723144531, 8874.28515625), (237.02867126464844, 62630.0859375), (240.01882934570312, 24959.42578125), (244.08287048339844, 23288.580078125), (247.01298522949219, 137034.15625), (247.03665161132812, 6748.43798828125), (248.0174560546875, 6114.29248046875), (251.01097106933594, 35401.0078125), (252.01860046386719, 22266.70703125), (257.54888916015625, 11989.3681640625), (258.02932739257812, 8408.017578125), (264.9935302734375, 10268.0986328125), (265.0235595703125, 114988.40625), (266.02545166015625, 6641.09912109375), (266.55435180664062, 31716.8125), (267.05722045898438, 9993.9453125), (267.56036376953125, 8224.1025390625), (268.01351928710938, 28756.640625), (269.02032470703125, 26555.3828125), (270.02850341796875, 28939.5546875), (278.03292846679688, 5600.4736328125), (279.05728149414062, 58614.08984375), (279.55911254882812, 13138.8076171875), (280.01373291015625, 6561.61865234375), (281.054443359375, 38466.19140625), (282.03140258789062, 11718.380859375), (282.06076049804688, 15189.982421875), (286.02362060546875, 6553.4892578125), (286.551513671875, 8104.27880859375), (287.05572509765625, 9683.62890625), (287.557373046875, 9096.373046875), (293.019775390625, 30243.955078125), (294.0291748046875, 68409.953125), (295.05349731445312, 34058.65234375), (296.0093994140625, 6635.61181640625), (304.01470947265625, 37484.44921875), (306.03121948242188, 8927.634765625), (308.04513549804688, 6408.5478515625), (311.0289306640625, 8720.9873046875), (312.04010009765625, 39818.5703125), (322.02340698242188, 10911.2138671875), (324.03854370117188, 9393.8388671875), (336.04006958007812, 25923.38671875), (339.03359985351562, 6417.4111328125), (349.01419067382812, 6333.53369140625), (366.05130004882812, 6955.85009765625), (376.07876586914062, 102236.5859375), (376.5838623046875, 26365.056640625), (377.08773803710938, 7105.05126953125), (384.05917358398438, 9150.11328125), (389.0439453125, 22374.126953125), (391.59121704101562, 9251.0576171875), (394.04595947265625, 7181.68603515625), (395.05581665039062, 40874.484375), (396.06097412109375, 29936.150390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RUSMDDXSDLDLKU-PHPHFFAHSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0236,"d":"2.36E-02"},"RUSMDDXSDLDLKU-PHPHFFAHSA-N",110085,"CHEBI:88659","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88659","The 3H-tautomer of purine.///The 1H-tautomer of purine.///The 7H-tautomer of purine.///The 9H-tautomer of purine.","C17H20O10","HMDB41693","http://www.hmdb.ca/metabolites/HMDB41693",null,"InChI=1S/C17H20O10/c18-8-3-7(4-9-1-2-11(19)25-9)5-10(6-8)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3,5-6,9,12-15,17-18,20-22H,1-2,4H2,(H,23,24)/t9?,12-,13-,14+,15-,17+/m0/s1","RUSMDDXSDLDLKU-PHPHFFAHSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",384.1056468,"5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 3-O-glucuronide","InChI=1S/C17H20O10/c18-8-3-7(4-9-1-2-11(19)25-9)5-10(6-8)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3,5-6,9,12-15,17-18,20-22H,1-2,4H2,(H,23,24)","RUSMDDXSDLDLKU-UHFFFAOYSA-N","InChI=1S/C17H20O10/c18-8-3-7(4-9-1-2-11(19)25-9)5-10(6-8)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3,5-6,9,12-15,17-18,20-22H,1-2,4H2,(H,23,24)/t9?,12-,13-,14+,15-,17+/m0/s1","RUSMDDXSDLDLKU-PHPHFFAHSA-N",0,1,0,1044,"http://pubchem.ncbi.nlm.nih.gov/compound/1044","chebi///hmdb","Purine///9H-Purine///7H-Purine///120-73-0///Isopurine///1H-Purine///7H-Imidazo(4,5-d)pyrimidine///beta-Purine///Imidazo(4,5-d)pyrimidine///3,5,7-TRIAZAINDOLE///6H-Imidazo[4,5-d]pyrimidine///9H-Purine (VAN)///purin///purine-ring///Purine base///NSC 753///.beta.-Purine///3H-purine///6H-Imidazo(4,5-d)pyrimidine///1H-Purine (9CI)///X 128///UNII-W60KTZ3IZY///W60KTZ3IZY///{Imidazo[4,5-d]pyrimidine}///imidazopyrimidine///7H-Imidazol[4,5-d]pyrimidine///CHEBI:17258///pyrimidinoimidazole///{6H-Imidazo[4,5-d]pyrimidine}///KDCGOANMDULRCW-UHFFFAOYSA-N///{7H-Imidazo[4,} 5-d]pyrimidine///EINECS 204-421-2///MFCD00079221///AI3-50208///Imidazo[4,5-d]pyrimidine///51953-03-8///AC-907/25014050///3H-Imidazo(4,5-d)pyrimidine///7H-Imidazo[4,5-d]pyrimidine///3H-IMIDAZO[4,5-D]PYRIMIDINE///149297-77-8///3,7-Triazaindole///AC1L1ALN///bmse000454///SCHEMBL3157///ACMC-1C10Q///P55805_ALDRICH///P1655_SIGMA///CHEMBL302239///NSC753///SCHEMBL16858279///82580_FLUKA///CHEBI:35586///CHEBI:35588///CHEBI:35589///CTK0G9616///CTK4J5164///HMDB01366///7H-Imidazol[4,5-d]pyrimidine)///NSC-753///WLN: T56 BM DN FN HNJ///ZINC391913///ANW-17523///CI-279///SBB004288///ZINC00391913///AKOS006223506///AKOS015913555///AB03029///CS11899///MCULE-5098208325///QC-1484///AJ-21167///AK-46541///AN-43359///BR-46541///HE019832///HE301359///KB-80165///SC-09051///ST097427///ZB012117///AB0012579///DB-049810///KB-249886///LS-126410///4CH-007653///AM20080144///FT-0656827///LT03330124///P0541///ST24031575///3433-EP2269978A2///3433-EP2269985A2///3433-EP2269991A2///3433-EP2270008A1///3433-EP2270010A1///3433-EP2270015A1///3433-EP2270018A1///3433-EP2270505A1///3433-EP2272509A1///3433-EP2272517A1///3433-EP2272537A2///3433-EP2272813A2///3433-EP2272828A1///3433-EP2275395A2///3433-EP2275401A1///3433-EP2275411A2///3433-EP2275412A1///3433-EP2277876A1///3433-EP2279188A1///3433-EP2280000A1///3433-EP2280012A2///3433-EP2281563A1///3433-EP2281815A1///3433-EP2281818A1///3433-EP2281824A1///3433-EP2284150A2///3433-EP2284151A2///3433-EP2284152A2///3433-EP2284153A2///3433-EP2284155A2///3433-EP2284156A2///3433-EP2284157A1///3433-EP2284160A1///3433-EP2284164A2///3433-EP2284920A1///3433-EP2287140A2///3433-EP2287148A2///3433-EP2287150A2///3433-EP2289871A1///3433-EP2289890A1///3433-EP2289893A1///3433-EP2292586A2///3433-EP2292590A2///3433-EP2292593A2///3433-EP2292597A1///3433-EP2292604A2///3433-EP2292606A1///3433-EP2292614A1///3433-EP2292615A1///3433-EP2292617A1///3433-EP2292619A1///3433-EP2292630A1///3433-EP2295055A2///3433-EP2295416A2///3433-EP2295419A2///3433-EP2295429A1///3433-EP2295433A2///3433-EP2295441A2///3433-EP2295503A1///3433-EP2298732A1///3433-EP2298748A2///3433-EP2298755A1///3433-EP2298770A1///3433-EP2298780A1///3433-EP2301536A1///3433-EP2301538A1///3433-EP2301912A2///3433-EP2301913A1///3433-EP2301914A1///3433-EP2301916A2///3433-EP2301918A1///3433-EP2301928A1///3433-EP2301937A1///3433-EP2303883A1///3433-EP2305219A1///3433-EP2305250A1///3433-EP2305637A2///3433-EP2305640A2///3433-EP2305642A2///3433-EP2305643A1///3433-EP2305651A1///3433-EP2305668A1///3433-EP2305689A1///3433-EP2305808A1///3433-EP2308510A1///3433-EP2308562A2///3433-EP2308832A1///3433-EP2308833A2///3433-EP2308840A1///3433-EP2308848A1///3433-EP2308852A1///3433-EP2308854A1///3433-EP2308861A1///3433-EP2308863A1///3433-EP2311453A1///3433-EP2311455A1///3433-EP2311796A1///3433-EP2311797A1///3433-EP2311798A1///3433-EP2311799A1///3433-EP2311842A2///3433-EP2314588A1///3433-EP2314593A1///3433-EP2316452A1///3433-EP2316459A1///3433-EP2316470A2///3433-EP2316832A1///3433-EP2316833A1///3433-EP2316834A1///3433-EP2316974A1///3433-EP2371811A2///3433-EP2372804A1///3433-EP2374454A1///3433-EP2378585A1///3433-EP2380872A1///C15587///S-3174///72026-EP2308867A2///72026-EP2308870A2///103243-EP2301921A1///103243-EP2301926A1///138236-EP2292619A1///A804577///I14-4614///J-200113///1A6DB7C2-2EA6-42E1-B6EC-C3CC62C53D21///InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9///111055-93-7///273-25-6///273-26-7///915749-01-8",null,110085,"CHEBI:88659","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88659","The 3H-tautomer of purine.///The 1H-tautomer of purine.///The 7H-tautomer of purine.///The 9H-tautomer of purine.","C17H20O10","HMDB41693","http://www.hmdb.ca/metabolites/HMDB41693",null,"InChI=1S/C17H20O10/c18-8-3-7(4-9-1-2-11(19)25-9)5-10(6-8)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3,5-6,9,12-15,17-18,20-22H,1-2,4H2,(H,23,24)/t9?,12-,13-,14+,15-,17+/m0/s1","RUSMDDXSDLDLKU-PHPHFFAHSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",384.1056468,"5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 3-O-glucuronide","InChI=1S/C17H20O10/c18-8-3-7(4-9-1-2-11(19)25-9)5-10(6-8)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3,5-6,9,12-15,17-18,20-22H,1-2,4H2,(H,23,24)","RUSMDDXSDLDLKU-UHFFFAOYSA-N","InChI=1S/C17H20O10/c18-8-3-7(4-9-1-2-11(19)25-9)5-10(6-8)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3,5-6,9,12-15,17-18,20-22H,1-2,4H2,(H,23,24)/t9?,12-,13-,14+,15-,17+/m0/s1","RUSMDDXSDLDLKU-PHPHFFAHSA-N",0,1,0,1044,"http://pubchem.ncbi.nlm.nih.gov/compound/1044","chebi///hmdb","Purine///9H-Purine///7H-Purine///120-73-0///Isopurine///1H-Purine///7H-Imidazo(4,5-d)pyrimidine///beta-Purine///Imidazo(4,5-d)pyrimidine///3,5,7-TRIAZAINDOLE///6H-Imidazo[4,5-d]pyrimidine///9H-Purine (VAN)///purin///purine-ring///Purine base///NSC 753///.beta.-Purine///3H-purine///6H-Imidazo(4,5-d)pyrimidine///1H-Purine (9CI)///X 128///UNII-W60KTZ3IZY///W60KTZ3IZY///{Imidazo[4,5-d]pyrimidine}///imidazopyrimidine///7H-Imidazol[4,5-d]pyrimidine///CHEBI:17258///pyrimidinoimidazole///{6H-Imidazo[4,5-d]pyrimidine}///KDCGOANMDULRCW-UHFFFAOYSA-N///{7H-Imidazo[4,} 5-d]pyrimidine///EINECS 204-421-2///MFCD00079221///AI3-50208///Imidazo[4,5-d]pyrimidine///51953-03-8///AC-907/25014050///3H-Imidazo(4,5-d)pyrimidine///7H-Imidazo[4,5-d]pyrimidine///3H-IMIDAZO[4,5-D]PYRIMIDINE///149297-77-8///3,7-Triazaindole///AC1L1ALN///bmse000454///SCHEMBL3157///ACMC-1C10Q///P55805_ALDRICH///P1655_SIGMA///CHEMBL302239///NSC753///SCHEMBL16858279///82580_FLUKA///CHEBI:35586///CHEBI:35588///CHEBI:35589///CTK0G9616///CTK4J5164///HMDB01366///7H-Imidazol[4,5-d]pyrimidine)///NSC-753///WLN: T56 BM DN FN HNJ///ZINC391913///ANW-17523///CI-279///SBB004288///ZINC00391913///AKOS006223506///AKOS015913555///AB03029///CS11899///MCULE-5098208325///QC-1484///AJ-21167///AK-46541///AN-43359///BR-46541///HE019832///HE301359///KB-80165///SC-09051///ST097427///ZB012117///AB0012579///DB-049810///KB-249886///LS-126410///4CH-007653///AM20080144///FT-0656827///LT03330124///P0541///ST24031575///3433-EP2269978A2///3433-EP2269985A2///3433-EP2269991A2///3433-EP2270008A1///3433-EP2270010A1///3433-EP2270015A1///3433-EP2270018A1///3433-EP2270505A1///3433-EP2272509A1///3433-EP2272517A1///3433-EP2272537A2///3433-EP2272813A2///3433-EP2272828A1///3433-EP2275395A2///3433-EP2275401A1///3433-EP2275411A2///3433-EP2275412A1///3433-EP2277876A1///3433-EP2279188A1///3433-EP2280000A1///3433-EP2280012A2///3433-EP2281563A1///3433-EP2281815A1///3433-EP2281818A1///3433-EP2281824A1///3433-EP2284150A2///3433-EP2284151A2///3433-EP2284152A2///3433-EP2284153A2///3433-EP2284155A2///3433-EP2284156A2///3433-EP2284157A1///3433-EP2284160A1///3433-EP2284164A2///3433-EP2284920A1///3433-EP2287140A2///3433-EP2287148A2///3433-EP2287150A2///3433-EP2289871A1///3433-EP2289890A1///3433-EP2289893A1///3433-EP2292586A2///3433-EP2292590A2///3433-EP2292593A2///3433-EP2292597A1///3433-EP2292604A2///3433-EP2292606A1///3433-EP2292614A1///3433-EP2292615A1///3433-EP2292617A1///3433-EP2292619A1///3433-EP2292630A1///3433-EP2295055A2///3433-EP2295416A2///3433-EP2295419A2///3433-EP2295429A1///3433-EP2295433A2///3433-EP2295441A2///3433-EP2295503A1///3433-EP2298732A1///3433-EP2298748A2///3433-EP2298755A1///3433-EP2298770A1///3433-EP2298780A1///3433-EP2301536A1///3433-EP2301538A1///3433-EP2301912A2///3433-EP2301913A1///3433-EP2301914A1///3433-EP2301916A2///3433-EP2301918A1///3433-EP2301928A1///3433-EP2301937A1///3433-EP2303883A1///3433-EP2305219A1///3433-EP2305250A1///3433-EP2305637A2///3433-EP2305640A2///3433-EP2305642A2///3433-EP2305643A1///3433-EP2305651A1///3433-EP2305668A1///3433-EP2305689A1///3433-EP2305808A1///3433-EP2308510A1///3433-EP2308562A2///3433-EP2308832A1///3433-EP2308833A2///3433-EP2308840A1///3433-EP2308848A1///3433-EP2308852A1///3433-EP2308854A1///3433-EP2308861A1///3433-EP2308863A1///3433-EP2311453A1///3433-EP2311455A1///3433-EP2311796A1///3433-EP2311797A1///3433-EP2311798A1///3433-EP2311799A1///3433-EP2311842A2///3433-EP2314588A1///3433-EP2314593A1///3433-EP2316452A1///3433-EP2316459A1///3433-EP2316470A2///3433-EP2316832A1///3433-EP2316833A1///3433-EP2316834A1///3433-EP2316974A1///3433-EP2371811A2///3433-EP2372804A1///3433-EP2374454A1///3433-EP2378585A1///3433-EP2380872A1///C15587///S-3174///72026-EP2308867A2///72026-EP2308870A2///103243-EP2301921A1///103243-EP2301926A1///138236-EP2292619A1///A804577///I14-4614///J-200113///1A6DB7C2-2EA6-42E1-B6EC-C3CC62C53D21///InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9///111055-93-7///273-25-6///273-26-7///915749-01-8",null,3121,"AN2","WaterND",588659.9664,218404.564,2.695273193,0.035800469,"407.1120@2.67",0.130870926,2.67]
[439,2.589764,6253542.5,23.33,"('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')","[(53.113662719726562, 3025.31103515625), (57.050247192382812, 2885.994873046875), (70.536277770996094, 3064.339111328125), (70.745979309082031, 3380.147216796875), (75.163520812988281, 3552.099609375), (83.011123657226562, 18955.884765625), (83.132278442382812, 3058.0068359375), (87.545166015625, 3338.197509765625), (93.240959167480469, 3214.673828125), (95.010993957519531, 22646.9375), (96.0186767578125, 15096.8505859375), (96.989608764648438, 4539.0703125), (109.66400146484375, 3559.27587890625), (109.84720611572266, 3758.8662109375), (111.00542449951172, 4396.5576171875), (112.01369476318359, 6653.744140625), (113.02156066894531, 46824.46875), (157.04757690429688, 15012.3349609375), (169.61911010742188, 3506.021484375), (182.72988891601562, 4260.47021484375), (185.04241943359375, 72006.921875), (186.96871948242188, 3992.655517578125), (187.08201599121094, 3925.37451171875), (200.10615539550781, 3242.756103515625), (201.03732299804688, 25672.96875), (202.06039428710938, 61298.65234375), (203.05207824707031, 6210.595703125), (234.99009704589844, 16999.943359375), (259.07855224609375, 16498.787109375), (277.10556030273438, 16244.1083984375), (294.00384521484375, 4204.6689453125), (303.99301147460938, 4731.74365234375), (337.99734497070312, 4820.31689453125), (348.98733520507812, 17243.9296875), (349.99050903320312, 6208.98974609375), (352.00991821289062, 6016.82421875), (368.15011596679688, 3708.798828125), (379.00100708007812, 4169.689453125), (397.00885009765625, 17211.744140625), (398.0167236328125, 25583.48828125), (401.69915771484375, 3449.635498046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZSUKBHXIWPHONU-KCZVDYSFSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000895,"d":"8.95E-04"},"ZSUKBHXIWPHONU-KCZVDYSFSA-N",156739,"CHEBI:127125","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:127125","The D-enantiomer of erythrose.","C22H28N2O4S",{"$nulls":3},"InChI=1S/C22H28N2O4S/c1-29(27,28)23-13-19-22(20(15-25)24(19)21(26)14-23)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,13-15H2,1H3/t19-,20-,22-/m1/s1","ZSUKBHXIWPHONU-KCZVDYSFSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",null,null,"ERYTHROSE",416.1769784,"CHEMBL2354698","InChI=1S/C22H28N2O4S/c1-29(27,28)23-13-19-22(20(15-25)24(19)21(26)14-23)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,13-15H2,1H3","ZSUKBHXIWPHONU-UHFFFAOYSA-N","InChI=1S/C22H28N2O4S/c1-29(27,28)23-13-19-22(20(15-25)24(19)21(26)14-23)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,13-15H2,1H3/t19-,20-,22-/m1/s1","ZSUKBHXIWPHONU-KCZVDYSFSA-N",0,1,0,60191404,"http://pubchem.ncbi.nlm.nih.gov/compound/60191404","chebi","CHEMBL2354698///BRD-K25899698-001-01-6",null,156739,"CHEBI:127125","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:127125","The D-enantiomer of erythrose.","C22H28N2O4S",{"$nulls":3},"InChI=1S/C22H28N2O4S/c1-29(27,28)23-13-19-22(20(15-25)24(19)21(26)14-23)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,13-15H2,1H3/t19-,20-,22-/m1/s1","ZSUKBHXIWPHONU-KCZVDYSFSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",null,null,"ERYTHROSE",416.1769784,"CHEMBL2354698","InChI=1S/C22H28N2O4S/c1-29(27,28)23-13-19-22(20(15-25)24(19)21(26)14-23)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,13-15H2,1H3","ZSUKBHXIWPHONU-UHFFFAOYSA-N","InChI=1S/C22H28N2O4S/c1-29(27,28)23-13-19-22(20(15-25)24(19)21(26)14-23)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,13-15H2,1H3/t19-,20-,22-/m1/s1","ZSUKBHXIWPHONU-KCZVDYSFSA-N",0,1,0,60191404,"http://pubchem.ncbi.nlm.nih.gov/compound/60191404","chebi","CHEMBL2354698///BRD-K25899698-001-01-6",null,3297,"AN2","WaterND",916094.2785,333947.0748,2.74323193,0.033591523,"439.1754@3.06",0.125704914,3.06]
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6620.19921875), (380.12557983398438, 21842.880859375), (381.13204956054688, 12004.5634765625), (392.12393188476562, 28036.265625), (395.11044311523438, 45108.97265625), (396.11715698242188, 3540.602783203125), (409.1302490234375, 3522.7880859375), (410.13412475585938, 104778.609375), (411.14404296875, 20884.6484375), (477.17288208007812, 12492.6962890625), (532.79620361328125, 3379.578857421875), (559.19525146484375, 5903.7373046875), (577.2044677734375, 19307.099609375), (589.2220458984375, 4721.68798828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LLYOHXBKPMQGAS-JTYDZIENSA-N.h5",3,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00411,"d":"4.11E-03"},"LLYOHXBKPMQGAS-JTYDZIENSA-N",187007,"CHEBI:27434","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27434","No description","C24H40O16","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C24H40O16/c1-2-3-4-6-11(36-22(35)21(33)34)7-5-8-14(27)39-20-16(29)13(10-26)38-24(19(20)32)40-23-18(31)17(30)15(28)12(9-25)37-23/h11-13,15-20,23-26,28-32H,2-10H2,1H3,(H,33,34)/t11?,12-,13-,15-,16-,17+,18-,19-,20+,23-,24-/m1/s1","LLYOHXBKPMQGAS-JTYDZIENSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",584.2316352,"Untitled","InChI=1S/C24H40O16/c1-2-3-4-6-11(36-22(35)21(33)34)7-5-8-14(27)39-20-16(29)13(10-26)38-24(19(20)32)40-23-18(31)17(30)15(28)12(9-25)37-23/h11-13,15-20,23-26,28-32H,2-10H2,1H3,(H,33,34)","LLYOHXBKPMQGAS-UHFFFAOYSA-N","InChI=1S/C24H40O16/c1-2-3-4-6-11(36-22(35)21(33)34)7-5-8-14(27)39-20-16(29)13(10-26)38-24(19(20)32)40-23-18(31)17(30)15(28)12(9-25)37-23/h11-13,15-20,23-26,28-32H,2-10H2,1H3,(H,33,34)/t11?,12-,13-,15-,16-,17+,18-,19-,20+,23-,24-/m1/s1","LLYOHXBKPMQGAS-JTYDZIENSA-N",0,0,0,10722,"http://pubchem.ncbi.nlm.nih.gov/compound/10722","chebi///hmdb","2-Methylbenzaldehyde///O-TOLUALDEHYDE///529-20-4///2-Tolualdehyde///o-Toluylaldehyde///2-Formyltoluene///o-Tolylaldehyde///o-Toluic aldehyde///o-Methylbenzaldehyde///Benzaldehyde, 2-methyl-///2-Methyl-Benzaldehyde///o-Methylbenazldehyde///Toluic aldehyde///UNII-Q7E5H6W6BG///NSC 103152///CCRIS 4735///CHEBI:27434///BTFQKIATRPGRBS-UHFFFAOYSA-N///EINECS 208-452-2///MFCD00003338///AI3-21918///DSSTox_CID_2051///DSSTox_RID_76470///DSSTox_GSID_22051///1334-78-7///CAS-529-20-4///o-Tolualdehyde, a///2-methyl benzaldehyde///PubChem15511///o-Tolualdehyde (8CI)///AC1Q2EVS///o-Tolualdehyde, stabilized///ACMC-209l2r///bmse000556///AC1L1VT5///O-METHYL BENZALDEHYDE///Q7E5H6W6BG///SCHEMBL58273///KSC178S2T///MLS002152916///W306801_ALDRICH///117552_ALDRICH///CHEMBL1487138///BDBM85648///CTK0H8929///HSDB 7690///TIMTEC-BB SBB040277///HMS3039B13///ZINC896726///EBD43108///STR03092///AKOS BBS-00003266///Tox21_201764///Tox21_303012///ANW-31585///LABOTEST-BB LT00932053///LABOTEST-BB LT03330800///LS-184///NSC103152///ZINC00896726///AKOS000119537///AS02777///CS19114///MCULE-2830937302///NSC-103152///PS-4581///NCGC00091709-01///NCGC00091709-02///NCGC00256526-01///NCGC00259313-01///AC-16954///AJ-24249///AK-65179///AN-45595///CJ-04496///KB-25071///OR025485///OR278972///SMR001224516///ZB015105///DB-021372///TR-018738///FT-0632309///ST24040883///T0566///Y6547///AZ0001-0313///A15625///C07214///W-109552///F2190-0586///UNII-ALC105UA3K component BTFQKIATRPGRBS-UHFFFAOYSA-N///InChI=1/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H",null,187007,"CHEBI:27434","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27434","No description","C24H40O16","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C24H40O16/c1-2-3-4-6-11(36-22(35)21(33)34)7-5-8-14(27)39-20-16(29)13(10-26)38-24(19(20)32)40-23-18(31)17(30)15(28)12(9-25)37-23/h11-13,15-20,23-26,28-32H,2-10H2,1H3,(H,33,34)/t11?,12-,13-,15-,16-,17+,18-,19-,20+,23-,24-/m1/s1","LLYOHXBKPMQGAS-JTYDZIENSA-N",null,"C18676","http://www.genome.jp/dbget-bin/www_bget?C18676",null,null,"CPD0-1953",584.2316352,"Untitled","InChI=1S/C24H40O16/c1-2-3-4-6-11(36-22(35)21(33)34)7-5-8-14(27)39-20-16(29)13(10-26)38-24(19(20)32)40-23-18(31)17(30)15(28)12(9-25)37-23/h11-13,15-20,23-26,28-32H,2-10H2,1H3,(H,33,34)","LLYOHXBKPMQGAS-UHFFFAOYSA-N","InChI=1S/C24H40O16/c1-2-3-4-6-11(36-22(35)21(33)34)7-5-8-14(27)39-20-16(29)13(10-26)38-24(19(20)32)40-23-18(31)17(30)15(28)12(9-25)37-23/h11-13,15-20,23-26,28-32H,2-10H2,1H3,(H,33,34)/t11?,12-,13-,15-,16-,17+,18-,19-,20+,23-,24-/m1/s1","LLYOHXBKPMQGAS-JTYDZIENSA-N",0,0,0,10722,"http://pubchem.ncbi.nlm.nih.gov/compound/10722","chebi///hmdb","2-Methylbenzaldehyde///O-TOLUALDEHYDE///529-20-4///2-Tolualdehyde///o-Toluylaldehyde///2-Formyltoluene///o-Tolylaldehyde///o-Toluic aldehyde///o-Methylbenzaldehyde///Benzaldehyde, 2-methyl-///2-Methyl-Benzaldehyde///o-Methylbenazldehyde///Toluic aldehyde///UNII-Q7E5H6W6BG///NSC 103152///CCRIS 4735///CHEBI:27434///BTFQKIATRPGRBS-UHFFFAOYSA-N///EINECS 208-452-2///MFCD00003338///AI3-21918///DSSTox_CID_2051///DSSTox_RID_76470///DSSTox_GSID_22051///1334-78-7///CAS-529-20-4///o-Tolualdehyde, a///2-methyl benzaldehyde///PubChem15511///o-Tolualdehyde (8CI)///AC1Q2EVS///o-Tolualdehyde, stabilized///ACMC-209l2r///bmse000556///AC1L1VT5///O-METHYL BENZALDEHYDE///Q7E5H6W6BG///SCHEMBL58273///KSC178S2T///MLS002152916///W306801_ALDRICH///117552_ALDRICH///CHEMBL1487138///BDBM85648///CTK0H8929///HSDB 7690///TIMTEC-BB SBB040277///HMS3039B13///ZINC896726///EBD43108///STR03092///AKOS BBS-00003266///Tox21_201764///Tox21_303012///ANW-31585///LABOTEST-BB LT00932053///LABOTEST-BB LT03330800///LS-184///NSC103152///ZINC00896726///AKOS000119537///AS02777///CS19114///MCULE-2830937302///NSC-103152///PS-4581///NCGC00091709-01///NCGC00091709-02///NCGC00256526-01///NCGC00259313-01///AC-16954///AJ-24249///AK-65179///AN-45595///CJ-04496///KB-25071///OR025485///OR278972///SMR001224516///ZB015105///DB-021372///TR-018738///FT-0632309///ST24040883///T0566///Y6547///AZ0001-0313///A15625///C07214///W-109552///F2190-0586///UNII-ALC105UA3K component BTFQKIATRPGRBS-UHFFFAOYSA-N///InChI=1/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H",null,4414,"AN2","WaterND",-691812.3198,265049.0404,-2.610129502,0.040113453,"607.2065@3.56",0.140315374,3.56]
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(81.070701599121094, 91398.3203125), (88.076591491699219, 25551.826171875), (88.953147888183594, 4183.431640625), (91.054931640625, 48727.1796875), (93.034202575683594, 18293.517578125), (94.041976928710938, 38458.64453125), (94.685813903808594, 3140.16552734375), (95.0496826171875, 6651.89208984375), (105.03403472900391, 14207.6669921875), (107.04985046386719, 31948.958984375), (108.02118682861328, 2578.078857421875), (109.0654296875, 226713.96875), (110.03694152832031, 2965.515380859375), (110.06858825683594, 4449.76123046875), (111.04486083984375, 22002.2109375), (113.96395111083984, 4091.94921875), (120.02086639404297, 5003.07275390625), (121.02902984619141, 38851.9609375), (125.06014251708984, 13237.380859375), (131.93075561523438, 3712.402099609375), (132.68704223632812, 3525.426025390625), (135.04432678222656, 6933.2705078125), (135.117919921875, 3133.533935546875), (135.29096984863281, 2794.084716796875), (137.06001281738281, 80627.0859375), (138.031494140625, 4425.67626953125), (139.03933715820312, 62123.15625), (142.02687072753906, 6997.49853515625), (148.01620483398438, 3392.831787109375), (149.02381896972656, 37468.7421875), (149.94096374511719, 6751.83837890625), (153.0552978515625, 20247.05078125), (154.06282043457031, 972875.625), (155.01602172851562, 3479.766357421875), (155.06607055664062, 36893.38671875), (166.02653503417969, 37292.1796875), (166.12284851074219, 3143.54931640625), (169.08636474609375, 70498.734375), (171.06549072265625, 4630.572265625), (181.04997253417969, 1527339.25), (182.05345153808594, 62785.79296875), (184.03665161132812, 15392.4775390625), (212.06808471679688, 18073.25390625), (212.10813903808594, 5142.177734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LUZHSHCYVQASCO-LURJTMIESA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.26E-4,"d":"1.26E-04"},"LUZHSHCYVQASCO-LURJTMIESA-N",71107,"CHEBI:1883","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1883","A member of the class of  phenols that is  styrene carrying a hydroxy substituent at position 4.","C7H14N2O4","HMDB04072","http://www.hmdb.ca/metabolites/HMDB04072",null,"InChI=1S/C7H14N2O4/c1-5(10)9(13)4-2-3-6(8)7(11)12/h6,13H,2-4,8H2,1H3,(H,11,12)/t6-/m0/s1","LUZHSHCYVQASCO-LURJTMIESA-N",null,"C05627","http://www.genome.jp/dbget-bin/www_bget?C05627",null,null,"CPD-12101",190.0953569,"N(sup 5)-Acetyl-N(sup 5)-hydroxy-DL-ornithine","InChI=1S/C7H14N2O4/c1-5(10)9(13)4-2-3-6(8)7(11)12/h6,13H,2-4,8H2,1H3,(H,11,12)","LUZHSHCYVQASCO-UHFFFAOYSA-N","InChI=1S/C7H14N2O4/c1-5(10)9(13)4-2-3-6(8)7(11)12/h6,13H,2-4,8H2,1H3,(H,11,12)/t6-/m0/s1","LUZHSHCYVQASCO-LURJTMIESA-N",0,1,0,216641,"http://pubchem.ncbi.nlm.nih.gov/compound/216641","metacyc","N(sup 5)-Acetyl-N(sup 5)-hydroxy-DL-ornithine///L-Ornithine, N5-acetyl-N5-hydroxy-///delta-N-Acetyl-delta-N-hydroxyornithine///DL-Ornithine, N(sup 5)-acetyl-N(sup 5)-hydroxy-///18928-01-3///37552-50-4///(2S)-2-AMINO-5-(N-HYDROXYACETAMIDO)PENTANOIC ACID///CHEMBL177196///SCHEMBL3117359///Ornithine, N5-acetyl-N5-hydroxy-///AC1L5132///N(5)-Acetyl-N(5)-hydroxy-L-ornithine///AM032022///LS-98391///OR047573///SC-53854///delta-N-Acetyl-delta-N-hydroxy-L-ornithine///(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoic acid",null,71107,"CHEBI:1883","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1883","A member of the class of  phenols that is  styrene carrying a hydroxy substituent at position 4.","C7H14N2O4","HMDB04072","http://www.hmdb.ca/metabolites/HMDB04072",null,"InChI=1S/C7H14N2O4/c1-5(10)9(13)4-2-3-6(8)7(11)12/h6,13H,2-4,8H2,1H3,(H,11,12)/t6-/m0/s1","LUZHSHCYVQASCO-LURJTMIESA-N",null,"C05627","http://www.genome.jp/dbget-bin/www_bget?C05627",null,null,"CPD-12101",190.0953569,"N(sup 5)-Acetyl-N(sup 5)-hydroxy-DL-ornithine","InChI=1S/C7H14N2O4/c1-5(10)9(13)4-2-3-6(8)7(11)12/h6,13H,2-4,8H2,1H3,(H,11,12)","LUZHSHCYVQASCO-UHFFFAOYSA-N","InChI=1S/C7H14N2O4/c1-5(10)9(13)4-2-3-6(8)7(11)12/h6,13H,2-4,8H2,1H3,(H,11,12)/t6-/m0/s1","LUZHSHCYVQASCO-LURJTMIESA-N",0,1,0,216641,"http://pubchem.ncbi.nlm.nih.gov/compound/216641","metacyc","N(sup 5)-Acetyl-N(sup 5)-hydroxy-DL-ornithine///L-Ornithine, N5-acetyl-N5-hydroxy-///delta-N-Acetyl-delta-N-hydroxyornithine///DL-Ornithine, N(sup 5)-acetyl-N(sup 5)-hydroxy-///18928-01-3///37552-50-4///(2S)-2-AMINO-5-(N-HYDROXYACETAMIDO)PENTANOIC ACID///CHEMBL177196///SCHEMBL3117359///Ornithine, N5-acetyl-N5-hydroxy-///AC1L5132///N(5)-Acetyl-N(5)-hydroxy-L-ornithine///AM032022///LS-98391///OR047573///SC-53854///delta-N-Acetyl-delta-N-hydroxy-L-ornithine///(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoic acid",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,10.093974,467246.9688,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(67.015678405761719, 1507.24072265625), (73.608024597167969, 1525.5194091796875), (78.48516845703125, 1498.2913818359375), (82.462738037109375, 2047.7923583984375), (88.076431274414062, 3738.418701171875), (124.77036285400391, 1845.588623046875), (160.76466369628906, 1827.6190185546875), (172.1700439453125, 2203.85595703125), (183.64620971679688, 2110.434326171875), (185.07121276855469, 24271.75), (186.05470275878906, 2286.302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RDJXPXHQENRCNG-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.01053404,"RDJXPXHQENRCNG-UHFFFAOYSA-N",105621,"CHEBI:17293","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17293","No description","C12H8N2O2","HMDB30483","http://www.hmdb.ca/metabolites/HMDB30483",null,"InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2","RDJXPXHQENRCNG-UHFFFAOYSA-N",null,"C02161","http://www.genome.jp/dbget-bin/www_bget?C02161",null,null,"ISOPHENOXAZINE",212.0585775,"Questiomycin A","InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2","RDJXPXHQENRCNG-UHFFFAOYSA-N","InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2","RDJXPXHQENRCNG-UHFFFAOYSA-N",0,1,0,72725,"http://pubchem.ncbi.nlm.nih.gov/compound/72725","chebi///wikidata///metacyc///gnps///hmdb","Questiomycin A///2-Aminophenoxazin-3-one///2-Amino-3H-phenoxazin-3-one///2-Aminophenoxazon///2-Aminophenoxazone///2-Amino-3-phenoxazone///3-Aminophenoxazone///Isophenoxazine///3H-Phenoxazin-3-one, 2-amino-///1916-59-2///MLS000736964///2-amino-phenoxazin-3-one///CHEBI:17293///NSC 94945///BRN 0014215///SMR000528446///2-Aminophenoxazinone///Phx-3///2-amino-3-phenoxazinone///AC1L2IJE///2-aminophenoxazine-3-one///2-azanylphenoxazin-3-one///NCIOpen2_006212///cid_72725///CHEMBL146710///SCHEMBL2609261///3H-Phenoxazin-3-one,2-amino-///BDBM76155///CTK4E0763///RDJXPXHQENRCNG-UHFFFAOYSA-N///HMS2270F19///NSC94945///ZINC4095812///NSC-94945///NCGC00246903-01///AK342716///PL003582///LS-105723///C02161///4-27-00-05519 (Beilstein Handbook Reference)///BRD-K66640612-001-05-8///InChI=1/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H",null,105621,"CHEBI:17293","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17293","No description","C12H8N2O2","HMDB30483","http://www.hmdb.ca/metabolites/HMDB30483",null,"InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2","RDJXPXHQENRCNG-UHFFFAOYSA-N",null,"C02161","http://www.genome.jp/dbget-bin/www_bget?C02161",null,null,"ISOPHENOXAZINE",212.0585775,"Questiomycin A","InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2","RDJXPXHQENRCNG-UHFFFAOYSA-N","InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2","RDJXPXHQENRCNG-UHFFFAOYSA-N",0,1,0,72725,"http://pubchem.ncbi.nlm.nih.gov/compound/72725","chebi///wikidata///metacyc///gnps///hmdb","Questiomycin A///2-Aminophenoxazin-3-one///2-Amino-3H-phenoxazin-3-one///2-Aminophenoxazon///2-Aminophenoxazone///2-Amino-3-phenoxazone///3-Aminophenoxazone///Isophenoxazine///3H-Phenoxazin-3-one, 2-amino-///1916-59-2///MLS000736964///2-amino-phenoxazin-3-one///CHEBI:17293///NSC 94945///BRN 0014215///SMR000528446///2-Aminophenoxazinone///Phx-3///2-amino-3-phenoxazinone///AC1L2IJE///2-aminophenoxazine-3-one///2-azanylphenoxazin-3-one///NCIOpen2_006212///cid_72725///CHEMBL146710///SCHEMBL2609261///3H-Phenoxazin-3-one,2-amino-///BDBM76155///CTK4E0763///RDJXPXHQENRCNG-UHFFFAOYSA-N///HMS2270F19///NSC94945///ZINC4095812///NSC-94945///NCGC00246903-01///AK342716///PL003582///LS-105723///C02161///4-27-00-05519 (Beilstein Handbook Reference)///BRD-K66640612-001-05-8///InChI=1/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,10.093974,467246.9688,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(67.015678405761719, 1507.24072265625), (73.608024597167969, 1525.5194091796875), (78.48516845703125, 1498.2913818359375), (82.462738037109375, 2047.7923583984375), (88.076431274414062, 3738.418701171875), (124.77036285400391, 1845.588623046875), (160.76466369628906, 1827.6190185546875), (172.1700439453125, 2203.85595703125), (183.64620971679688, 2110.434326171875), (185.07121276855469, 24271.75), (186.05470275878906, 2286.302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_TUMOUMLCWZEIRK-ROFOPDMZSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.24e-05,"d":"2.24E-05"},"TUMOUMLCWZEIRK-ROFOPDMZSA-N",164404,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","No description","C5H10NO5P",{"$nulls":3},"InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)/b2-1+/t4-/m1/s1","TUMOUMLCWZEIRK-ROFOPDMZSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",195.0296591,"Untitled","InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)","TUMOUMLCWZEIRK-UHFFFAOYSA-N","InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)/b2-1+/t4-/m1/s1","TUMOUMLCWZEIRK-ROFOPDMZSA-N",0,0,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,164404,"CHEBI:25255","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25255","No description","C5H10NO5P",{"$nulls":3},"InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)/b2-1+/t4-/m1/s1","TUMOUMLCWZEIRK-ROFOPDMZSA-N",null,"C19181","http://www.genome.jp/dbget-bin/www_bget?C19181",null,null,"CPD-7038",195.0296591,"Untitled","InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)","TUMOUMLCWZEIRK-UHFFFAOYSA-N","InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)/b2-1+/t4-/m1/s1","TUMOUMLCWZEIRK-ROFOPDMZSA-N",0,0,0,4156,"http://pubchem.ncbi.nlm.nih.gov/compound/4156","chebi///wikidata///metacyc","METHYL METHANESULFONATE///Methyl mesylate///66-27-3///Methanesulfonic acid methyl ester///methylmethane sulfonate///Methanesulfonic acid, methyl ester///Methyl methanesulphonate///as-Dimethyl sulfite///as-Dimethyl sulphite///Methyl methansulfonate///Methylmethansulfonat///Methylmethanesulfonate///FDA 0092///Methyl ester of methanesulfonic acid///Methyl methansulphonate///NSC-50256///CB 1540///MMS///CCRIS 396///as-Dimethyl Sulphate///Methylmethanesulphonate///HSDB 5103///Methanesulphonic acid methyl ester///Methyl ester of methanesulphonic acid///Methyl methanesulfonic acid///UNII-AT5C31J09G///C2H6O3S///Methylmethansulfonat [German]///AI3-50052///AT5C31J09G///CHEBI:25255///MBABOKRGFJTBAE-UHFFFAOYSA-N///Methylester kyseliny methansulfonove///EINECS 200-625-0///CB1540///methyl methylsulfonate///SBB058203///BRN 1098586///DSSTox_CID_845///Methylester kyseliny methansulfonove [Czech]///DSSTox_RID_75824///DSSTox_GSID_20845///Methylmesilate///Dimethylsulfonate///Mesilate, Methyl///CAS-66-27-3///Methyl Methylenesulfonate///methylmesylate///methylmethansulphonate///Spectrum_001850",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,9.2082818,472584.5625,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.81494140625, 1446.1048583984375), (54.284393310546875, 1854.62841796875), (61.864395141601562, 1652.32861328125), (71.716316223144531, 1658.0909423828125), (78.610404968261719, 1777.156005859375), (88.076438903808594, 8711.458984375), (90.231391906738281, 1683.333740234375), (94.67755126953125, 1826.3349609375), (102.65289306640625, 1878.9322509765625), (115.93485260009766, 1920.0771484375), (123.96501159667969, 1628.854248046875), (131.93037414550781, 1900.5650634765625), (149.94073486328125, 3587.39794921875), (158.64778137207031, 1864.653564453125), (172.16940307617188, 2086.4755859375), (185.07110595703125, 28157.564453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SPKNARKFCOPTSY-MCOJJJQWSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000324661,"SPKNARKFCOPTSY-MCOJJJQWSA-N",173234,"CHEBI:83386","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83386","No description","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-5-9(13-5)10-7(14-6(2)11)3-4-8(12)15-10/h3-5,7,9-10H,1-2H3/t5-,7-,9+,10-/m1/s1","SPKNARKFCOPTSY-MCOJJJQWSA-N",{"$nulls":5},"CPD-17102",212.0684735,"Untitled","InChI=1S/C10H12O5/c1-5-9(13-5)10-7(14-6(2)11)3-4-8(12)15-10/h3-5,7,9-10H,1-2H3","SPKNARKFCOPTSY-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-5-9(13-5)10-7(14-6(2)11)3-4-8(12)15-10/h3-5,7,9-10H,1-2H3/t5-,7-,9+,10-/m1/s1","SPKNARKFCOPTSY-MCOJJJQWSA-N",0,0,0,86290101,"http://pubchem.ncbi.nlm.nih.gov/compound/86290101","chebi///metacyc","5-(dihydroxymethyl)furan-2-carbaldehyde///SCHEMBL4732744///CHEBI:83386///2-(dihydroxymethyl)-5-formylfuran///5-(dihydroxymethyl)-2-furaldehyde///5-(dihydroxymethyl)-2-furancarbaldehyde///5-(dihydroxymethyl)-2-furancarboxaldehyde///C20900",null,173234,"CHEBI:83386","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83386","No description","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-5-9(13-5)10-7(14-6(2)11)3-4-8(12)15-10/h3-5,7,9-10H,1-2H3/t5-,7-,9+,10-/m1/s1","SPKNARKFCOPTSY-MCOJJJQWSA-N",{"$nulls":5},"CPD-17102",212.0684735,"Untitled","InChI=1S/C10H12O5/c1-5-9(13-5)10-7(14-6(2)11)3-4-8(12)15-10/h3-5,7,9-10H,1-2H3","SPKNARKFCOPTSY-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-5-9(13-5)10-7(14-6(2)11)3-4-8(12)15-10/h3-5,7,9-10H,1-2H3/t5-,7-,9+,10-/m1/s1","SPKNARKFCOPTSY-MCOJJJQWSA-N",0,0,0,86290101,"http://pubchem.ncbi.nlm.nih.gov/compound/86290101","chebi///metacyc","5-(dihydroxymethyl)furan-2-carbaldehyde///SCHEMBL4732744///CHEBI:83386///2-(dihydroxymethyl)-5-formylfuran///5-(dihydroxymethyl)-2-furaldehyde///5-(dihydroxymethyl)-2-furancarbaldehyde///5-(dihydroxymethyl)-2-furancarboxaldehyde///C20900",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,9.3856694,654394.3125,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.550060272216797, 1430.75634765625), (56.490631103515625, 1573.580078125), (64.9656982421875, 1959.5074462890625), (69.142631530761719, 2185.991455078125), (88.076362609863281, 7684.30517578125), (94.679374694824219, 2211.345458984375), (98.626922607421875, 1843.0677490234375), (99.122001647949219, 1833.739990234375), (132.02662658691406, 1816.0531005859375), (149.94093322753906, 2621.072998046875), (159.43356323242188, 1846.5087890625), (185.07159423828125, 37347.70703125), (186.05532836914062, 3591.06982421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VTJMSIIXXKNIDJ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.001790227,"VTJMSIIXXKNIDJ-UHFFFAOYSA-N",130575,"CHEBI:39345","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39345","A monocarboxylic acid consisting of isovaleric acid having a 4-chlorophenyl group at the 2-position.","C11H13ClO2","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)","VTJMSIIXXKNIDJ-UHFFFAOYSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758",null,null,"CPD-8773",212.0604073,"2012-74-0","InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)","VTJMSIIXXKNIDJ-UHFFFAOYSA-N","InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)","VTJMSIIXXKNIDJ-UHFFFAOYSA-N",0,1,0,16197,"http://pubchem.ncbi.nlm.nih.gov/compound/16197","chebi","2012-74-0///2-(4-Chlorophenyl)-3-methylbutanoic acid///alpha-isopropyl-4-chlorophenylacetic acid///2-(4-Chlorophenyl)-3-methylbutyric acid///2-(p-Chlorophenyl)-3-methylbutyric acid///alpha-Isopropyl-p-chlorophenylacetic acid///2-(4-Chloro-phenyl)-3-methylbutyric acid///CHEMBL593203///CHEBI:39345///VTJMSIIXXKNIDJ-UHFFFAOYSA-N///EINECS 217-934-1///BUTYRIC ACID, 2-(p-CHLOROPHENYL)-3-METHYL-///SBB008321///.alpha.-(p-Chlorophenyl)isovaleric acid///2-(4-Chloro-phenyl)-3-methyl-butyric acid///Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-///(R)-2-(4-CHLOROPHENYL)-3-METHYLBUTYRIC ACID///Benzeneacetic acid, 4-chloro-.alpha.-(1-methylethyl)-///ACMC-1CMZE///Enamine_004948///SCHEMBL68169///KSC496G7B///537217_ALDRICH///AC1L27G8///Jsp004113///CTK3J6370///HMS1408A20///ANW-72193///BDBM50305939///alpha-(p-Chlorophenyl)isovaleric acid///AKOS001063747///AKOS016843430///FR-1226///MCULE-7165922745///2-(4-Chlorophenyl)-3-methylbutyricacid///IDI1_007535///2-isopropyl-2-p-chlorophenyl-acetic acid///4-Chloro-alpha-isopropylbenzeneacetic acid///AK-49543///AN-38980///KB-66840///LS-47923///OR004782///OR239434///OR283934///S829///2-(4-chlorophenyl)-3-methyl-butyric acid///2-(p-chlorophenyl)-3-methyl-butyric acid///2-(4-chlorophenyl)-3-methyl-butanoic acid///DB-045102",null,130575,"CHEBI:39345","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39345","A monocarboxylic acid consisting of isovaleric acid having a 4-chlorophenyl group at the 2-position.","C11H13ClO2","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)","VTJMSIIXXKNIDJ-UHFFFAOYSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758",null,null,"CPD-8773",212.0604073,"2012-74-0","InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)","VTJMSIIXXKNIDJ-UHFFFAOYSA-N","InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)","VTJMSIIXXKNIDJ-UHFFFAOYSA-N",0,1,0,16197,"http://pubchem.ncbi.nlm.nih.gov/compound/16197","chebi","2012-74-0///2-(4-Chlorophenyl)-3-methylbutanoic acid///alpha-isopropyl-4-chlorophenylacetic acid///2-(4-Chlorophenyl)-3-methylbutyric acid///2-(p-Chlorophenyl)-3-methylbutyric acid///alpha-Isopropyl-p-chlorophenylacetic acid///2-(4-Chloro-phenyl)-3-methylbutyric acid///CHEMBL593203///CHEBI:39345///VTJMSIIXXKNIDJ-UHFFFAOYSA-N///EINECS 217-934-1///BUTYRIC ACID, 2-(p-CHLOROPHENYL)-3-METHYL-///SBB008321///.alpha.-(p-Chlorophenyl)isovaleric acid///2-(4-Chloro-phenyl)-3-methyl-butyric acid///Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-///(R)-2-(4-CHLOROPHENYL)-3-METHYLBUTYRIC ACID///Benzeneacetic acid, 4-chloro-.alpha.-(1-methylethyl)-///ACMC-1CMZE///Enamine_004948///SCHEMBL68169///KSC496G7B///537217_ALDRICH///AC1L27G8///Jsp004113///CTK3J6370///HMS1408A20///ANW-72193///BDBM50305939///alpha-(p-Chlorophenyl)isovaleric acid///AKOS001063747///AKOS016843430///FR-1226///MCULE-7165922745///2-(4-Chlorophenyl)-3-methylbutyricacid///IDI1_007535///2-isopropyl-2-p-chlorophenyl-acetic acid///4-Chloro-alpha-isopropylbenzeneacetic acid///AK-49543///AN-38980///KB-66840///LS-47923///OR004782///OR239434///OR283934///S829///2-(4-chlorophenyl)-3-methyl-butyric acid///2-(p-chlorophenyl)-3-methyl-butyric acid///2-(4-chlorophenyl)-3-methyl-butanoic acid///DB-045102",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,6.82637,1493377.5,23.33,"('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')","[(51.993976593017578, 1867.559814453125), (52.29644775390625, 1808.58349609375), (57.525310516357422, 1452.5926513671875), (58.477348327636719, 1753.0701904296875), (58.88287353515625, 1724.80322265625), (65.038253784179688, 2040.1180419921875), (65.65032958984375, 1632.8380126953125), (84.960441589355469, 2713.949951171875), (88.076446533203125, 28147.46484375), (88.953376770019531, 12296.1591796875), (90.904159545898438, 3291.06884765625), (92.722053527832031, 1736.8341064453125), (92.749740600585938, 1874.2271728515625), (98.641250610351562, 1762.70654296875), (106.12281799316406, 1627.6314697265625), (130.93319702148438, 13084.078125), (131.93008422851562, 17414.72265625), (147.09632873535156, 2225.73486328125), (148.94415283203125, 23284.0625), (149.94085693359375, 34112.68359375), (171.96047973632812, 2346.96630859375), (172.95616149902344, 3159.414794921875), (176.70004272460938, 3007.060302734375), (185.0714111328125, 65202.91015625), (186.05557250976562, 14484.1142578125), (191.11253356933594, 1989.165771484375), (212.10792541503906, 4249.67724609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BMBSGGZMJQTQSO-LURJTMIESA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.93e-05,"d":"1.93E-05"},"BMBSGGZMJQTQSO-LURJTMIESA-N",177101,"CHEBI:507393///CHEBI:15891///CHEBI:32970","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:507393///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15891///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32970","No description","C10H10N2O2","HMDB00251","http://www.hmdb.ca/metabolites/HMDB00251",null,"InChI=1S/C10H10N2O2/c1-6(13)9-11-8-5-3-2-4-7(8)10(14)12-9/h2-6,13H,1H3,(H,11,12,14)/t6-/m0/s1","BMBSGGZMJQTQSO-LURJTMIESA-N",null,"C00245","http://www.genome.jp/dbget-bin/www_bget?C00245",null,null,"TAURINE",190.0742276,"Untitled","InChI=1S/C10H10N2O2/c1-6(13)9-11-8-5-3-2-4-7(8)10(14)12-9/h2-6,13H,1H3,(H,11,12,14)","BMBSGGZMJQTQSO-UHFFFAOYSA-N","InChI=1S/C10H10N2O2/c1-6(13)9-11-8-5-3-2-4-7(8)10(14)12-9/h2-6,13H,1H3,(H,11,12,14)/t6-/m0/s1","BMBSGGZMJQTQSO-LURJTMIESA-N",0,0,0,1123,"http://pubchem.ncbi.nlm.nih.gov/compound/1123","chebi///msmls///wikidata///metacyc///hmdb","taurine///2-aminoethanesulfonic acid///107-35-7///L-Taurine///tauphon///2-Aminoethylsulfonic acid///2-Sulfoethylamine///Ethanesulfonic acid, 2-amino-///O-Due///Aminoethanesulfonic acid///aminoethylsulfonic acid///beta-Aminoethylsulfonic acid///taufon///2-aminoethane-1-sulfonic acid///Taurinum [Latin]///Taurina [Spanish]///Aminoethylsulfonate///Taurine [INN]///b-Aminoethylsulfonate///1-Aminoethane-2-sulfonic acid///FEMA No. 3813///2-Aminoethylsulfonate///CCRIS 4721///AI3-18307///beta-Aminoethylsulfonate///NCI-C60606///b-Aminoethylsulfonic acid///NSC32428///UNII-1EQV5MLY3D///1-Aminoethane-2-sulfonate///2-aminoethane sulfonic acid///2-aminoethanesulfonate///C2H7NO3S///.beta.-Aminoethylsulfonic acid///CHEBI:15891///XOAAWQZATWQOTB-UHFFFAOYSA-N///EINECS 203-483-8///NSC 32428///107-35-7, 2-Aminoethanesulfonic acid///NCGC00015997-06///DSSTox_CID_1304///DSSTox_RID_76069///DSSTox_GSID_21304///91105-79-2///CAS-107-35-7///SMR000326743///TAU///Taukard///Taurina///Taurinum",null,177101,"CHEBI:507393///CHEBI:15891///CHEBI:32970","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:507393///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15891///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32970","No description","C10H10N2O2","HMDB00251","http://www.hmdb.ca/metabolites/HMDB00251",null,"InChI=1S/C10H10N2O2/c1-6(13)9-11-8-5-3-2-4-7(8)10(14)12-9/h2-6,13H,1H3,(H,11,12,14)/t6-/m0/s1","BMBSGGZMJQTQSO-LURJTMIESA-N",null,"C00245","http://www.genome.jp/dbget-bin/www_bget?C00245",null,null,"TAURINE",190.0742276,"Untitled","InChI=1S/C10H10N2O2/c1-6(13)9-11-8-5-3-2-4-7(8)10(14)12-9/h2-6,13H,1H3,(H,11,12,14)","BMBSGGZMJQTQSO-UHFFFAOYSA-N","InChI=1S/C10H10N2O2/c1-6(13)9-11-8-5-3-2-4-7(8)10(14)12-9/h2-6,13H,1H3,(H,11,12,14)/t6-/m0/s1","BMBSGGZMJQTQSO-LURJTMIESA-N",0,0,0,1123,"http://pubchem.ncbi.nlm.nih.gov/compound/1123","chebi///msmls///wikidata///metacyc///hmdb","taurine///2-aminoethanesulfonic acid///107-35-7///L-Taurine///tauphon///2-Aminoethylsulfonic acid///2-Sulfoethylamine///Ethanesulfonic acid, 2-amino-///O-Due///Aminoethanesulfonic acid///aminoethylsulfonic acid///beta-Aminoethylsulfonic acid///taufon///2-aminoethane-1-sulfonic acid///Taurinum [Latin]///Taurina [Spanish]///Aminoethylsulfonate///Taurine [INN]///b-Aminoethylsulfonate///1-Aminoethane-2-sulfonic acid///FEMA No. 3813///2-Aminoethylsulfonate///CCRIS 4721///AI3-18307///beta-Aminoethylsulfonate///NCI-C60606///b-Aminoethylsulfonic acid///NSC32428///UNII-1EQV5MLY3D///1-Aminoethane-2-sulfonate///2-aminoethane sulfonic acid///2-aminoethanesulfonate///C2H7NO3S///.beta.-Aminoethylsulfonic acid///CHEBI:15891///XOAAWQZATWQOTB-UHFFFAOYSA-N///EINECS 203-483-8///NSC 32428///107-35-7, 2-Aminoethanesulfonic acid///NCGC00015997-06///DSSTox_CID_1304///DSSTox_RID_76069///DSSTox_GSID_21304///91105-79-2///CAS-107-35-7///SMR000326743///TAU///Taukard///Taurina///Taurinum",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,4.1482546,1431548544,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(62.038833618164062, 844294.875), (72.541900634765625, 861792.875), (73.606094360351562, 900712.375), (76.624900817871094, 923482.625), (83.390655517578125, 786104.625), (85.050270080566406, 914669.5), (96.784378051757812, 822554.3125), (99.58441162109375, 886502.0625), (101.60350799560547, 931009.375), (102.38713836669922, 826950.4375), (149.22080993652344, 834912.375), (185.07145690917969, 68437936.0), (186.05523681640625, 7806817.5), (186.07353210449219, 3418975.5)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_TUMOUMLCWZEIRK-ROFOPDMZSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000142999,"TUMOUMLCWZEIRK-ROFOPDMZSA-N",164404,null,null,"No description","C5H10NO5P","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)/b2-1+/t4-/m1/s1","TUMOUMLCWZEIRK-ROFOPDMZSA-N",{"$nulls":6},195.0296591,"Untitled","InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)","TUMOUMLCWZEIRK-UHFFFAOYSA-N","InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)/b2-1+/t4-/m1/s1","TUMOUMLCWZEIRK-ROFOPDMZSA-N",0,0,0,519642,"http://pubchem.ncbi.nlm.nih.gov/compound/519642","hmdb","2-Vinylthiophene///1918-82-7///2-ethenylthiophene///Thiophene, 2-ethenyl-///ORNUPNRNNSVZTC-UHFFFAOYSA-N///2-viniylthiophene///2-vinyl-thiophene///2-Vinylthiophene #///AC1LASRZ///ACMC-209evh///SCHEMBL36752///Jsp003944///SCHEMBL12304091///CTK0H3582///ANW-23547///ZINC32150628///AKOS005064376///AM84662///NE46214///AJ-84786///AK-76634///CJ-17885///HE027944///SC-22334///AB0052365///KB-125151///ST2404547///4CH-017757///Z5482///I14-35739///F1967-3023",null,164404,null,null,"No description","C5H10NO5P","HMDB29726","http://www.hmdb.ca/metabolites/HMDB29726",null,"InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)/b2-1+/t4-/m1/s1","TUMOUMLCWZEIRK-ROFOPDMZSA-N",{"$nulls":6},195.0296591,"Untitled","InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)","TUMOUMLCWZEIRK-UHFFFAOYSA-N","InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)/b2-1+/t4-/m1/s1","TUMOUMLCWZEIRK-ROFOPDMZSA-N",0,0,0,519642,"http://pubchem.ncbi.nlm.nih.gov/compound/519642","hmdb","2-Vinylthiophene///1918-82-7///2-ethenylthiophene///Thiophene, 2-ethenyl-///ORNUPNRNNSVZTC-UHFFFAOYSA-N///2-viniylthiophene///2-vinyl-thiophene///2-Vinylthiophene #///AC1LASRZ///ACMC-209evh///SCHEMBL36752///Jsp003944///SCHEMBL12304091///CTK0H3582///ANW-23547///ZINC32150628///AKOS005064376///AM84662///NE46214///AJ-84786///AK-76634///CJ-17885///HE027944///SC-22334///AB0052365///KB-125151///ST2404547///4CH-017757///Z5482///I14-35739///F1967-3023",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,6.4606267,1845524.375,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.519538879394531, 1647.1949462890625), (53.986419677734375, 1670.9996337890625), (55.219493865966797, 1605.060302734375), (57.070941925048828, 2036.3533935546875), (57.599025726318359, 1570.7677001953125), (59.412208557128906, 1846.32958984375), (64.2393798828125, 1552.40283203125), (70.543708801269531, 1650.08544921875), (72.574501037597656, 1689.0615234375), (78.160369873046875, 2020.027587890625), (78.441635131835938, 1689.6456298828125), (84.960685729980469, 6590.86767578125), (88.076606750488281, 27662.333984375), (88.953231811523438, 11938.3349609375), (89.9068603515625, 4890.6884765625), (90.222503662109375, 1695.3966064453125), (90.904083251953125, 7544.61474609375), (93.109115600585938, 1913.6912841796875), (102.948486328125, 2024.6925048828125), (105.29185485839844, 2062.579833984375), (114.05588531494141, 2018.278076171875), (125.96470642089844, 3745.5732421875), (129.97908020019531, 2590.079833984375), (130.93330383300781, 14879.423828125), (131.92997741699219, 22789.75390625), (141.868408203125, 2204.156494140625), (143.99723815917969, 2580.598388671875), (147.99026489257812, 3025.1396484375), (148.94412231445312, 23942.69140625), (149.94082641601562, 65580.109375), (150.01435852050781, 3369.734130859375), (166.95429992675781, 3048.18017578125), (172.95669555664062, 9305.4189453125), (177.16368103027344, 2011.19140625), (178.99177551269531, 2176.73291015625), (185.07151794433594, 78034.6015625), (186.05476379394531, 13711.3955078125), (212.10780334472656, 4301.419921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_TUMOUMLCWZEIRK-ROFOPDMZSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000499211,"TUMOUMLCWZEIRK-ROFOPDMZSA-N",164404,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","No description","C5H10NO5P",{"$nulls":3},"InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)/b2-1+/t4-/m1/s1","TUMOUMLCWZEIRK-ROFOPDMZSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},195.0296591,"Untitled","InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)","TUMOUMLCWZEIRK-UHFFFAOYSA-N","InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)/b2-1+/t4-/m1/s1","TUMOUMLCWZEIRK-ROFOPDMZSA-N",0,0,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,164404,"CHEBI:84033///CHEBI:40926","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84033///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40926","No description","C5H10NO5P",{"$nulls":3},"InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)/b2-1+/t4-/m1/s1","TUMOUMLCWZEIRK-ROFOPDMZSA-N",null,"C18401","http://www.genome.jp/dbget-bin/www_bget?C18401",{"$nulls":3},195.0296591,"Untitled","InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)","TUMOUMLCWZEIRK-UHFFFAOYSA-N","InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)/b2-1+/t4-/m1/s1","TUMOUMLCWZEIRK-ROFOPDMZSA-N",0,0,0,null,null,"chebi","Monoethyl phosphonate///Phosphonic acid, monoethyl ester///ethyl phosphinic acid///Aluminium phosethyl///Aluminum tris(O-ethyl phosphonate)///Aluminum tris(O-ethylphosphonate)///Fosetyl-aluminium///Phosethyl Al///Phosethyl aluminum///Phosphonic acid monoethyl ester aluminum salt",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,8.2503065,574718,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.935005187988281, 2077.37939453125), (68.725021362304688, 1768.83544921875), (69.514007568359375, 1575.6949462890625), (75.737373352050781, 1786.875732421875), (88.076377868652344, 9233.638671875), (112.57563018798828, 1901.658935546875), (121.95731353759766, 2445.252197265625), (127.30336761474609, 1709.6458740234375), (131.44143676757812, 2157.923828125), (148.94398498535156, 7100.0556640625), (149.94134521484375, 2029.8363037109375), (185.07167053222656, 29299.69921875), (186.05607604980469, 7977.2646484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QMVFVYSXZNMEBK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000606,"d":"6.06E-04"},"QMVFVYSXZNMEBK-UHFFFAOYSA-N",101391,"CHEBI:112728","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:112728","The D-enantiomer of erythrose.","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c11-3-6-1-7(4-12)9(14)10(15)8(2-6)5-13/h1-2,11-13H,3-5H2,(H,14,15)","QMVFVYSXZNMEBK-UHFFFAOYSA-N",{"$nulls":5},"ERYTHROSE",212.0684735,"MLS000766751","InChI=1S/C10H12O5/c11-3-6-1-7(4-12)9(14)10(15)8(2-6)5-13/h1-2,11-13H,3-5H2,(H,14,15)","QMVFVYSXZNMEBK-UHFFFAOYSA-N","InChI=1S/C10H12O5/c11-3-6-1-7(4-12)9(14)10(15)8(2-6)5-13/h1-2,11-13H,3-5H2,(H,14,15)","QMVFVYSXZNMEBK-UHFFFAOYSA-N",0,1,0,741311,"http://pubchem.ncbi.nlm.nih.gov/compound/741311","chebi","MLS000766751///2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one///SMR000339647///ST51001607///AC1LESOZ///Oprea1_823681///cid_741311///CHEMBL1409628///SCHEMBL12858757///BDBM96345///HMS2764B20///ZINC179220///AKOS001643092///MCULE-7820164549///EU-0010542///UNM000000619201///2-hydroxy-3,5,7-trimethylol-cyclohepta-2,4,6-trien-1-one///2-hydroxy-3,5,7-tris(hydroxymethyl)-1-cyclohepta-2,4,6-trienone///3,5,7-tris(hydroxymethyl)-2-oxidanyl-cyclohepta-2,4,6-trien-1-one",null,101391,"CHEBI:112728","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:112728","The D-enantiomer of erythrose.","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c11-3-6-1-7(4-12)9(14)10(15)8(2-6)5-13/h1-2,11-13H,3-5H2,(H,14,15)","QMVFVYSXZNMEBK-UHFFFAOYSA-N",{"$nulls":5},"ERYTHROSE",212.0684735,"MLS000766751","InChI=1S/C10H12O5/c11-3-6-1-7(4-12)9(14)10(15)8(2-6)5-13/h1-2,11-13H,3-5H2,(H,14,15)","QMVFVYSXZNMEBK-UHFFFAOYSA-N","InChI=1S/C10H12O5/c11-3-6-1-7(4-12)9(14)10(15)8(2-6)5-13/h1-2,11-13H,3-5H2,(H,14,15)","QMVFVYSXZNMEBK-UHFFFAOYSA-N",0,1,0,741311,"http://pubchem.ncbi.nlm.nih.gov/compound/741311","chebi","MLS000766751///2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one///SMR000339647///ST51001607///AC1LESOZ///Oprea1_823681///cid_741311///CHEMBL1409628///SCHEMBL12858757///BDBM96345///HMS2764B20///ZINC179220///AKOS001643092///MCULE-7820164549///EU-0010542///UNM000000619201///2-hydroxy-3,5,7-trimethylol-cyclohepta-2,4,6-trien-1-one///2-hydroxy-3,5,7-tris(hydroxymethyl)-1-cyclohepta-2,4,6-trienone///3,5,7-tris(hydroxymethyl)-2-oxidanyl-cyclohepta-2,4,6-trien-1-one",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,7.7248808,845542.375,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.462738037109375, 1664.4404296875), (65.413825988769531, 1670.93359375), (69.548683166503906, 1550.1124267578125), (88.076438903808594, 19854.25390625), (89.906906127929688, 2100.276611328125), (93.88397216796875, 1973.5301513671875), (121.95694732666016, 2427.19580078125), (130.93310546875, 8244.986328125), (148.94413757324219, 12835.6484375), (149.94090270996094, 3683.978515625), (185.07179260253906, 40453.5859375), (186.05557250976562, 4209.39453125), (212.10688781738281, 4575.017578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNFNAIPTIVRKBR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00088841,"YNFNAIPTIVRKBR-UHFFFAOYSA-N",148813,"CHEBI:16964","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16964","A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position.","C10H12O5","HMDB41663","http://www.hmdb.ca/metabolites/HMDB41663",null,"InChI=1S/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14)","YNFNAIPTIVRKBR-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088",null,null,"CPD-254",212.0684735,"3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid","InChI=1S/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14)","YNFNAIPTIVRKBR-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14)","YNFNAIPTIVRKBR-UHFFFAOYSA-N",0,1,0,78168,"http://pubchem.ncbi.nlm.nih.gov/compound/78168","hmdb","5-Hydroxymethyluracil///4433-40-3///5-(Hydroxymethyl)uracil///5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE///5-Oxymethyluracil///5-Hydroxymethyl uracil///5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione///Uracil, 5-(hydroxymethyl)-///4-Methyl-5-oxyuracil///a-Hydroxythymine///5-Hydroxymethyl-1H-pyrimidine-2,4-dione///alpha-Hydroxythymine///5-(hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione///5-(hydroxymethyl)-1H-pyrimidine-2,4-dione///Thymine, alpha-hydroxy-///2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///Thymine, .alpha.-hydroxy-///JDBGXEHEIRGOBU-UHFFFAOYSA-N///EINECS 224-636-5///NSC 20901///5-(Hydroxymethyl)pyrimidine-2,4-diol///2,4-Dihydroxy-5-hydroxymethylpyrimidine///AI3-62720///5-(hydroxymethyl)-2,4(1h,3h)-pyrimidindion///5-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione///HMU///5-?(HYDROXYMETHYL)-?2,?4(1H,?3H)-?PYRIMIDINEDIONE///5-methyloluracil///hydroxymethyluracil///zlchem 397///ACMC-20a4qt///AC1L2UMY///AC1Q6CHY///hydroxymethylpyrimidinedione///SCHEMBL44459///KSC493C9D///UNII-590TQ3GL34///5-(Hydroxymethyl)uracil 99%///CCRIS 8815///SCHEMBL5744433///5-HYDROXY METHYL URACIL///STOCK1N-27060///CHEBI:16964///CTK3J3191///HMDB00469///ZLC0245///590TQ3GL34///HMS1619D05///HMS3649O14///ZINC114121///EBD20644///NSC20901///ANW-57075///AR-1G5614///CH-269///MFCD00006070///NSC-20901///SBB000084///STL453062///ZINC00114121///AKOS002270843///AKOS022634000///AN-8058///CL23683///HD-0707///HP21209///MCULE-2866555326///QC-4077///RP09852///5-(Hydroxymethyl)-2,4-pyrimidinediol #///AJ-11466///BC678661///CJ-00833///HC210234///HE009516///HE283475///HE283476///HE343589///KB-43420///SC-09042///ST025229///ZB003847///AB0100791///DB-008902///LS-158692///2,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///FT-0619713///ST24029294///5-hydroxymethyl-2,4(1H,3H)-pyrimidinedione///C03088///X-2066///I14-1420///W-106201///F3096-1963",null,148813,"CHEBI:16964","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16964","A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position.","C10H12O5","HMDB41663","http://www.hmdb.ca/metabolites/HMDB41663",null,"InChI=1S/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14)","YNFNAIPTIVRKBR-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088",null,null,"CPD-254",212.0684735,"3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid","InChI=1S/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14)","YNFNAIPTIVRKBR-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14)","YNFNAIPTIVRKBR-UHFFFAOYSA-N",0,1,0,78168,"http://pubchem.ncbi.nlm.nih.gov/compound/78168","hmdb","5-Hydroxymethyluracil///4433-40-3///5-(Hydroxymethyl)uracil///5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE///5-Oxymethyluracil///5-Hydroxymethyl uracil///5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione///Uracil, 5-(hydroxymethyl)-///4-Methyl-5-oxyuracil///a-Hydroxythymine///5-Hydroxymethyl-1H-pyrimidine-2,4-dione///alpha-Hydroxythymine///5-(hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione///5-(hydroxymethyl)-1H-pyrimidine-2,4-dione///Thymine, alpha-hydroxy-///2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///Thymine, .alpha.-hydroxy-///JDBGXEHEIRGOBU-UHFFFAOYSA-N///EINECS 224-636-5///NSC 20901///5-(Hydroxymethyl)pyrimidine-2,4-diol///2,4-Dihydroxy-5-hydroxymethylpyrimidine///AI3-62720///5-(hydroxymethyl)-2,4(1h,3h)-pyrimidindion///5-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione///HMU///5-?(HYDROXYMETHYL)-?2,?4(1H,?3H)-?PYRIMIDINEDIONE///5-methyloluracil///hydroxymethyluracil///zlchem 397///ACMC-20a4qt///AC1L2UMY///AC1Q6CHY///hydroxymethylpyrimidinedione///SCHEMBL44459///KSC493C9D///UNII-590TQ3GL34///5-(Hydroxymethyl)uracil 99%///CCRIS 8815///SCHEMBL5744433///5-HYDROXY METHYL URACIL///STOCK1N-27060///CHEBI:16964///CTK3J3191///HMDB00469///ZLC0245///590TQ3GL34///HMS1619D05///HMS3649O14///ZINC114121///EBD20644///NSC20901///ANW-57075///AR-1G5614///CH-269///MFCD00006070///NSC-20901///SBB000084///STL453062///ZINC00114121///AKOS002270843///AKOS022634000///AN-8058///CL23683///HD-0707///HP21209///MCULE-2866555326///QC-4077///RP09852///5-(Hydroxymethyl)-2,4-pyrimidinediol #///AJ-11466///BC678661///CJ-00833///HC210234///HE009516///HE283475///HE283476///HE343589///KB-43420///SC-09042///ST025229///ZB003847///AB0100791///DB-008902///LS-158692///2,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///FT-0619713///ST24029294///5-hydroxymethyl-2,4(1H,3H)-pyrimidinedione///C03088///X-2066///I14-1420///W-106201///F3096-1963",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,8.0755413,586787.6875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.175788879394531, 1621.2967529296875), (55.709632873535156, 1402.5228271484375), (70.85406494140625, 1862.27490234375), (81.52899169921875, 1797.76611328125), (88.076400756835938, 12726.6708984375), (121.95767211914062, 2379.19189453125), (130.93336486816406, 3018.457763671875), (139.46844482421875, 2009.8291015625), (148.944091796875, 4577.2900390625), (158.74119567871094, 2030.67626953125), (174.19406127929688, 1748.943359375), (183.599853515625, 1747.72021484375), (185.07154846191406, 30655.21484375), (186.0555419921875, 3379.05908203125), (212.107177734375, 3210.09326171875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YYGYKQIAGNVTNM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.007978381,"YYGYKQIAGNVTNM-UHFFFAOYSA-N",186844,"CHEBI:18080///CHEBI:58372","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18080///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58372","No description","C12H8N2O2","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C12H8N2O2/c15-7-4-5-8-10(6-7)14-12-9(13-8)2-1-3-11(12)16/h1-6,15-16H","YYGYKQIAGNVTNM-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105",null,null,"CPD-741",212.0585775,"Untitled","InChI=1S/C12H8N2O2/c15-7-4-5-8-10(6-7)14-12-9(13-8)2-1-3-11(12)16/h1-6,15-16H","YYGYKQIAGNVTNM-UHFFFAOYSA-N","InChI=1S/C12H8N2O2/c15-7-4-5-8-10(6-7)14-12-9(13-8)2-1-3-11(12)16/h1-6,15-16H","YYGYKQIAGNVTNM-UHFFFAOYSA-N",0,0,0,542,"http://pubchem.ncbi.nlm.nih.gov/compound/542","chebi///metacyc","Muconolactone///2-Furanacetic acid, 2,5-dihydro-5-oxo-///6666-46-2///(5-oxo-2,5-dihydrofuran-2-yl)acetic acid///2,5-dihydro-5-oxofuran-2-acetate///2-Oxo-2,5-dihydrofuran-5-acetate///5-Oxo-2,5-dihydrofuran-2-acetate///4-Carboxymethyl-4-hydroxyisocrotonolactone///AC1Q5VEG///AC1L19GY///SCHEMBL2935675///CHEBI:18080///CTK2F3434///AR-1E1831///AKOS006375432///2-(5-oxo-2H-furan-2-yl)acetic acid///5-oxo-2,5-dihydro-2-furylacetic acid///HE377325///4-Hydroxy-2-hexenedioic Acid gamma-lactone///C04105",null,186844,"CHEBI:18080///CHEBI:58372","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18080///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58372","No description","C12H8N2O2","HMDB02453","http://www.hmdb.ca/metabolites/HMDB02453",null,"InChI=1S/C12H8N2O2/c15-7-4-5-8-10(6-7)14-12-9(13-8)2-1-3-11(12)16/h1-6,15-16H","YYGYKQIAGNVTNM-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105",null,null,"CPD-741",212.0585775,"Untitled","InChI=1S/C12H8N2O2/c15-7-4-5-8-10(6-7)14-12-9(13-8)2-1-3-11(12)16/h1-6,15-16H","YYGYKQIAGNVTNM-UHFFFAOYSA-N","InChI=1S/C12H8N2O2/c15-7-4-5-8-10(6-7)14-12-9(13-8)2-1-3-11(12)16/h1-6,15-16H","YYGYKQIAGNVTNM-UHFFFAOYSA-N",0,0,0,542,"http://pubchem.ncbi.nlm.nih.gov/compound/542","chebi///metacyc","Muconolactone///2-Furanacetic acid, 2,5-dihydro-5-oxo-///6666-46-2///(5-oxo-2,5-dihydrofuran-2-yl)acetic acid///2,5-dihydro-5-oxofuran-2-acetate///2-Oxo-2,5-dihydrofuran-5-acetate///5-Oxo-2,5-dihydrofuran-2-acetate///4-Carboxymethyl-4-hydroxyisocrotonolactone///AC1Q5VEG///AC1L19GY///SCHEMBL2935675///CHEBI:18080///CTK2F3434///AR-1E1831///AKOS006375432///2-(5-oxo-2H-furan-2-yl)acetic acid///5-oxo-2,5-dihydro-2-furylacetic acid///HE377325///4-Hydroxy-2-hexenedioic Acid gamma-lactone///C04105",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,6.2784323,1867641.875,23.33,"('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')","[(57.070781707763672, 1988.5059814453125), (57.84722900390625, 1586.730224609375), (58.799537658691406, 2112.27099609375), (60.231651306152344, 1633.1380615234375), (65.029273986816406, 1800.3267822265625), (75.347602844238281, 1890.6845703125), (84.96044921875, 9523.533203125), (88.076576232910156, 27341.28125), (88.953285217285156, 13758.2509765625), (89.907142639160156, 8212.6240234375), (90.903976440429688, 8740.2158203125), (98.984909057617188, 3791.694580078125), (115.16363525390625, 2006.985107421875), (123.97049713134766, 2052.1044921875), (125.96492004394531, 3143.600830078125), (129.97975158691406, 2394.78515625), (130.93331909179688, 18226.908203125), (131.93037414550781, 32781.53125), (135.06208801269531, 2278.4189453125), (143.99739074707031, 3131.433837890625), (148.94418334960938, 28361.970703125), (149.94087219238281, 80168.9921875), (150.01455688476562, 8912.671875), (155.97569274902344, 3139.09619140625), (167.95072937011719, 2349.45751953125), (172.95722961425781, 4447.63525390625), (178.99125671386719, 2233.87353515625), (185.07168579101562, 88768.2890625), (186.05537414550781, 11577.4833984375), (186.07408142089844, 2650.9560546875), (212.10786437988281, 8639.6357421875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KHVXZWBZADAAPR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000380185,"KHVXZWBZADAAPR-UHFFFAOYSA-N",191354,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","No description","C10H12O5","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C10H12O5/c11-5-8(12)6-15-9-3-1-7(2-4-9)10(13)14/h1-4,8,11-12H,5-6H2,(H,13,14)","KHVXZWBZADAAPR-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",212.0684735,"Untitled","InChI=1S/C10H12O5/c11-5-8(12)6-15-9-3-1-7(2-4-9)10(13)14/h1-4,8,11-12H,5-6H2,(H,13,14)","KHVXZWBZADAAPR-UHFFFAOYSA-N","InChI=1S/C10H12O5/c11-5-8(12)6-15-9-3-1-7(2-4-9)10(13)14/h1-4,8,11-12H,5-6H2,(H,13,14)","KHVXZWBZADAAPR-UHFFFAOYSA-N",0,0,0,7410,"http://pubchem.ncbi.nlm.nih.gov/compound/7410","chebi///wikidata///metacyc///hmdb","ACETOPHENONE///1-Phenylethanone///Methyl phenyl ketone///98-86-2///Acetylbenzene///Ethanone, 1-phenyl-///Phenyl methyl ketone///Acetophenon///Hypnone///Benzoyl methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,191354,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","No description","C10H12O5","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C10H12O5/c11-5-8(12)6-15-9-3-1-7(2-4-9)10(13)14/h1-4,8,11-12H,5-6H2,(H,13,14)","KHVXZWBZADAAPR-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",212.0684735,"Untitled","InChI=1S/C10H12O5/c11-5-8(12)6-15-9-3-1-7(2-4-9)10(13)14/h1-4,8,11-12H,5-6H2,(H,13,14)","KHVXZWBZADAAPR-UHFFFAOYSA-N","InChI=1S/C10H12O5/c11-5-8(12)6-15-9-3-1-7(2-4-9)10(13)14/h1-4,8,11-12H,5-6H2,(H,13,14)","KHVXZWBZADAAPR-UHFFFAOYSA-N",0,0,0,7410,"http://pubchem.ncbi.nlm.nih.gov/compound/7410","chebi///wikidata///metacyc///hmdb","ACETOPHENONE///1-Phenylethanone///Methyl phenyl ketone///98-86-2///Acetylbenzene///Ethanone, 1-phenyl-///Phenyl methyl ketone///Acetophenon///Hypnone///Benzoyl methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,5.1947007,5353176,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.963783264160156, 2626.686767578125), (57.070842742919922, 3457.29541015625), (84.960166931152344, 3629.71875), (88.0765380859375, 29464.626953125), (88.953224182128906, 12600.6396484375), (89.907066345214844, 3983.408447265625), (90.903854370117188, 12702.5390625), (94.686180114746094, 4006.895263671875), (97.724159240722656, 2884.96630859375), (105.03380584716797, 3294.55029296875), (121.00484466552734, 3500.91064453125), (125.98724365234375, 2900.253173828125), (130.00981140136719, 15601.365234375), (130.93327331542969, 11700.7255859375), (131.9302978515625, 45683.28515625), (132.51332092285156, 5647.310546875), (139.0155029296875, 4840.72509765625), (141.5181884765625, 53091.0625), (143.99700927734375, 4347.6171875), (144.02548217773438, 3485.736572265625), (148.94415283203125, 20803.333984375), (149.94093322753906, 82372.1328125), (150.01441955566406, 5171.68896484375), (155.53375244140625, 20672.015625), (158.04183959960938, 3965.355224609375), (158.06037902832031, 5270.697265625), (164.53897094726562, 3209.99365234375), (166.95457458496094, 4667.17919921875), (169.5494384765625, 6167.03564453125), (172.1697998046875, 15208.296875), (172.95684814453125, 12496.3916015625), (185.07147216796875, 204153.234375), (186.05558776855469, 32285.119140625), (186.07341003417969, 10098.5732421875), (212.10682678222656, 4462.72802734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QGLZXHRNAYXIBU-WEVVVXLNSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.44e-05,"d":"6.44E-05"},"QGLZXHRNAYXIBU-WEVVVXLNSA-N",99840,"CHEBI:86371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86371","A omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively.","C7H14N2O2S","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+","QGLZXHRNAYXIBU-WEVVVXLNSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586","LMFA01050461","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050461","CPD-16714",190.0775987,"aldicarb","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+","QGLZXHRNAYXIBU-WEVVVXLNSA-N",0,1,0,9570071,"http://pubchem.ncbi.nlm.nih.gov/compound/9570071","wikidata","aldicarb///Temik///Aldicarbe///116-06-3///Temik 10 G///Temik G 10///2-Methyl-2-(methylthio)propionaldehyde O-(methylcarbamoyl)oxime///NSC 379586///UC-21149///2-Methyl-2-(methylthio)propanal, O-((methylamino)carbonyl)oxime///OMS-771///Propanal, 2-methyl-2-(methylthio)-, O-((methylamino)carbonyl)oxime///2-Methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime///Carbamyl///Sulfone aldoxycarb///2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oxim///Aldicarb [ISO]///O-(Methylcarbamoyl)-2-methyl-2-(methylthio)propionaldehyd-oxime///Aldicarbe [French]///(1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime///2-methyl-N-[(methylcarbamoyl)oxy]-2-(methylsulfanyl)propan-1-imine///Propanal, 2-methyl-2-(methylthio)-, O-[(methylamino)carbonyl]oxime///Propionaldehyde, 2-methyl-2-(methylthio)-, O-(methylcarbamoyl)oxime///ENT 27,093///Temik G10///Caswell No. 011A///TEMIK G///UC 21149///Union carbide 21149///RCRA waste no. P070///RCRA waste number P070///CCRIS 17///Union carbide UC-21149///CHEBI:2555///HSDB 1510///Aldecarb///NCI-C08640///Temic///aldicarb+///EINECS 204-123-2///EPA Pesticide Chemical Code 098301///AI3-27093///Temik 10G///UC21149///Spectrum5_002022///PS734_SUPELCO///AC1Q68MK///SCHEMBL9781///BSPBio_002463///SPECTRUM330061",null,99840,"CHEBI:86371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86371","A omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively.","C7H14N2O2S","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+","QGLZXHRNAYXIBU-WEVVVXLNSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586","LMFA01050461","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050461","CPD-16714",190.0775987,"aldicarb","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+","QGLZXHRNAYXIBU-WEVVVXLNSA-N",0,1,0,9570071,"http://pubchem.ncbi.nlm.nih.gov/compound/9570071","wikidata","aldicarb///Temik///Aldicarbe///116-06-3///Temik 10 G///Temik G 10///2-Methyl-2-(methylthio)propionaldehyde O-(methylcarbamoyl)oxime///NSC 379586///UC-21149///2-Methyl-2-(methylthio)propanal, O-((methylamino)carbonyl)oxime///OMS-771///Propanal, 2-methyl-2-(methylthio)-, O-((methylamino)carbonyl)oxime///2-Methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime///Carbamyl///Sulfone aldoxycarb///2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oxim///Aldicarb [ISO]///O-(Methylcarbamoyl)-2-methyl-2-(methylthio)propionaldehyd-oxime///Aldicarbe [French]///(1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime///2-methyl-N-[(methylcarbamoyl)oxy]-2-(methylsulfanyl)propan-1-imine///Propanal, 2-methyl-2-(methylthio)-, O-[(methylamino)carbonyl]oxime///Propionaldehyde, 2-methyl-2-(methylthio)-, O-(methylcarbamoyl)oxime///ENT 27,093///Temik G10///Caswell No. 011A///TEMIK G///UC 21149///Union carbide 21149///RCRA waste no. P070///RCRA waste number P070///CCRIS 17///Union carbide UC-21149///CHEBI:2555///HSDB 1510///Aldecarb///NCI-C08640///Temic///aldicarb+///EINECS 204-123-2///EPA Pesticide Chemical Code 098301///AI3-27093///Temik 10G///UC21149///Spectrum5_002022///PS734_SUPELCO///AC1Q68MK///SCHEMBL9781///BSPBio_002463///SPECTRUM330061",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,4.5026071,12933109,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.539588928222656, 6366.72509765625), (51.186382293701172, 5828.09619140625), (54.586044311523438, 6186.130859375), (59.012332916259766, 6389.91455078125), (65.572982788085938, 7198.95361328125), (84.960723876953125, 8663.412109375), (88.076461791992188, 26664.3515625), (88.953338623046875, 10491.140625), (113.96377563476562, 7907.21533203125), (119.42498016357422, 7954.37890625), (130.06614685058594, 7506.869140625), (130.93278503417969, 11264.1328125), (131.93008422851562, 33121.16015625), (136.03935241699219, 8019.07275390625), (148.94389343261719, 12585.068359375), (149.94091796875, 45468.8515625), (179.26876831054688, 6606.94384765625), (185.07160949707031, 571407.125), (186.05545043945312, 97468.78125), (186.07334899902344, 27106.994140625), (212.05967712402344, 8573.802734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SGBFJUIRAOMYRA-NUNKFHFFSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.18138E-4,"SGBFJUIRAOMYRA-NUNKFHFFSA-N",189230,null,null,"No description","C4H8BO8-",{"$nulls":3},"InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1/t2-,3+,4-/m0/s1","SGBFJUIRAOMYRA-NUNKFHFFSA-N",{"$nulls":6},195.0317712,"Untitled","InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1","SGBFJUIRAOMYRA-UHFFFAOYSA-N","InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1/t2-,3+,4-/m0/s1","SGBFJUIRAOMYRA-NUNKFHFFSA-N",0,0,-1,{"$nulls":5},189230,null,null,"No description","C4H8BO8-",{"$nulls":3},"InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1/t2-,3+,4-/m0/s1","SGBFJUIRAOMYRA-NUNKFHFFSA-N",{"$nulls":6},195.0317712,"Untitled","InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1","SGBFJUIRAOMYRA-UHFFFAOYSA-N","InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1/t2-,3+,4-/m0/s1","SGBFJUIRAOMYRA-NUNKFHFFSA-N",0,0,-1,{"$nulls":5},5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
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[213,10.16251,623085.0625,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.531784057617188, 1475.1802978515625), (60.866428375244141, 1793.1322021484375), (61.193565368652344, 1579.664306640625), (64.863487243652344, 1482.07470703125), (69.757438659667969, 2003.7965087890625), (86.907974243164062, 1920.5430908203125), (88.076423645019531, 3984.618408203125), (94.0660400390625, 2696.765380859375), (94.543716430664062, 2031.81201171875), (100.12593078613281, 2019.5595703125), (111.31303405761719, 1952.0250244140625), (119.06088256835938, 9061.384765625), (130.06504821777344, 1995.694091796875), (147.72752380371094, 2257.114990234375), (158.06036376953125, 12587.859375), (185.07147216796875, 144233.671875), (186.05560302734375, 28450.638671875), (186.07221984863281, 3716.80615234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SGBFJUIRAOMYRA-NUNKFHFFSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.8e-07,"d":"7.80E-07"},"SGBFJUIRAOMYRA-NUNKFHFFSA-N",189230,null,null,"No description","C4H8BO8-",{"$nulls":3},"InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1/t2-,3+,4-/m0/s1","SGBFJUIRAOMYRA-NUNKFHFFSA-N",{"$nulls":6},195.0317712,"Untitled","InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1","SGBFJUIRAOMYRA-UHFFFAOYSA-N","InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1/t2-,3+,4-/m0/s1","SGBFJUIRAOMYRA-NUNKFHFFSA-N",0,0,-1,{"$nulls":5},189230,null,null,"No description","C4H8BO8-",{"$nulls":3},"InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1/t2-,3+,4-/m0/s1","SGBFJUIRAOMYRA-NUNKFHFFSA-N",{"$nulls":6},195.0317712,"Untitled","InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1","SGBFJUIRAOMYRA-UHFFFAOYSA-N","InChI=1S/C4H8BO8/c6-2-1-11-4(8)3(2,7)12-5(9,10)13-4/h2,6-10H,1H2/q-1/t2-,3+,4-/m0/s1","SGBFJUIRAOMYRA-NUNKFHFFSA-N",0,0,-1,{"$nulls":5},5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,7.6651532,1055558,43.33,"('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')","[(53.529689788818359, 1867.766845703125), (54.723461151123047, 1732.2962646484375), (70.653465270996094, 1870.5010986328125), (76.666976928710938, 1767.5238037109375), (88.076484680175781, 17480.109375), (89.906890869140625, 10838.248046875), (110.46599578857422, 1885.04931640625), (120.0447998046875, 2902.14501953125), (130.06591796875, 3342.92626953125), (132.19715881347656, 1973.142333984375), (144.04464721679688, 3671.64013671875), (148.94346618652344, 11012.498046875), (149.94070434570312, 4331.2314453125), (158.06040954589844, 16759.673828125), (168.04542541503906, 1781.277587890625), (180.30960083007812, 1985.061279296875), (184.06494140625, 2152.167724609375), (185.07151794433594, 227975.46875), (186.05540466308594, 43332.1328125), (186.07417297363281, 11801.7763671875), (197.09696960449219, 2762.441162109375), (203.88662719726562, 1954.6441650390625), (212.10652160644531, 2133.71337890625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZTBAPEIDNUHRNC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.385507E-3,"ZTBAPEIDNUHRNC-UHFFFAOYSA-N",156790,"CHEBI:4316","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4316","An aromatic ketone that is 2-hydroxy-1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It is a phytoalexin isolated from the papaya fruit and exhibits antifungal activity.","C10H12O5","HMDB31704","http://www.hmdb.ca/metabolites/HMDB31704",null,"InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3","ZTBAPEIDNUHRNC-UHFFFAOYSA-N",null,"C10674","http://www.genome.jp/dbget-bin/www_bget?C10674",null,null,"CPD0-1378",212.0684735,"Danielone","InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3","ZTBAPEIDNUHRNC-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3","ZTBAPEIDNUHRNC-UHFFFAOYSA-N",0,1,0,146167,"http://pubchem.ncbi.nlm.nih.gov/compound/146167","chebi///wikidata///hmdb","Danielone///90426-22-5///2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone///3',5'-Dimethoxy-4'-hydroxy-(2-hydroxy)acetophenone///AC1L3SO8///CHEBI:4316///SCHEMBL1260982///OR370464///2,4'-dihydroxy-3',5'-dimethoxyacetophenone///C10674///2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one///Ethanone, 2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-",null,156790,"CHEBI:4316","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4316","An aromatic ketone that is 2-hydroxy-1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It is a phytoalexin isolated from the papaya fruit and exhibits antifungal activity.","C10H12O5","HMDB31704","http://www.hmdb.ca/metabolites/HMDB31704",null,"InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3","ZTBAPEIDNUHRNC-UHFFFAOYSA-N",null,"C10674","http://www.genome.jp/dbget-bin/www_bget?C10674",null,null,"CPD0-1378",212.0684735,"Danielone","InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3","ZTBAPEIDNUHRNC-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3","ZTBAPEIDNUHRNC-UHFFFAOYSA-N",0,1,0,146167,"http://pubchem.ncbi.nlm.nih.gov/compound/146167","chebi///wikidata///hmdb","Danielone///90426-22-5///2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone///3',5'-Dimethoxy-4'-hydroxy-(2-hydroxy)acetophenone///AC1L3SO8///CHEBI:4316///SCHEMBL1260982///OR370464///2,4'-dihydroxy-3',5'-dimethoxyacetophenone///C10674///2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one///Ethanone, 2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,7.6651532,1055558,43.33,"('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')","[(53.529689788818359, 1867.766845703125), (54.723461151123047, 1732.2962646484375), (70.653465270996094, 1870.5010986328125), (76.666976928710938, 1767.5238037109375), (88.076484680175781, 17480.109375), (89.906890869140625, 10838.248046875), (110.46599578857422, 1885.04931640625), (120.0447998046875, 2902.14501953125), (130.06591796875, 3342.92626953125), (132.19715881347656, 1973.142333984375), (144.04464721679688, 3671.64013671875), (148.94346618652344, 11012.498046875), (149.94070434570312, 4331.2314453125), (158.06040954589844, 16759.673828125), (168.04542541503906, 1781.277587890625), (180.30960083007812, 1985.061279296875), (184.06494140625, 2152.167724609375), (185.07151794433594, 227975.46875), (186.05540466308594, 43332.1328125), (186.07417297363281, 11801.7763671875), (197.09696960449219, 2762.441162109375), (203.88662719726562, 1954.6441650390625), (212.10652160644531, 2133.71337890625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LZEDEUNADWSJKX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000858,"d":"8.58E-04"},"LZEDEUNADWSJKX-UHFFFAOYSA-N",72141,"CHEBI:80960","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80960","A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.///The 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid.","C10H10N2O2","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,(H,13,14)","LZEDEUNADWSJKX-UHFFFAOYSA-N",null,"C17204","http://www.genome.jp/dbget-bin/www_bget?C17204","LMFA01050461","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050461","3-OXOADIPATE-ENOL-LACTONE",190.0742276,"IAOx N-oxide","InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,(H,13,14)","LZEDEUNADWSJKX-UHFFFAOYSA-N","InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,(H,13,14)","LZEDEUNADWSJKX-UHFFFAOYSA-N",0,1,0,15663323,"http://pubchem.ncbi.nlm.nih.gov/compound/15663323","chebi","IAOx N-oxide///Indole-3-acetaldoxime N-oxide///C17204",null,72141,"CHEBI:80960","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80960","A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.///The 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid.","C10H10N2O2","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,(H,13,14)","LZEDEUNADWSJKX-UHFFFAOYSA-N",null,"C17204","http://www.genome.jp/dbget-bin/www_bget?C17204","LMFA01050461","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050461","3-OXOADIPATE-ENOL-LACTONE",190.0742276,"IAOx N-oxide","InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,(H,13,14)","LZEDEUNADWSJKX-UHFFFAOYSA-N","InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,(H,13,14)","LZEDEUNADWSJKX-UHFFFAOYSA-N",0,1,0,15663323,"http://pubchem.ncbi.nlm.nih.gov/compound/15663323","chebi","IAOx N-oxide///Indole-3-acetaldoxime N-oxide///C17204",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,9.4674705,669217.4375,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.231021881103516, 1575.6973876953125), (54.532062530517578, 1584.613037109375), (60.32501220703125, 1501.80859375), (66.125709533691406, 1565.5380859375), (88.076683044433594, 2463.4384765625), (88.880050659179688, 2028.895263671875), (91.101737976074219, 1490.192138671875), (91.53863525390625, 1494.23876953125), (94.065727233886719, 1799.768798828125), (104.72052764892578, 1666.9150390625), (130.06484985351562, 2729.4111328125), (157.07554626464844, 1735.6326904296875), (158.06036376953125, 9536.8603515625), (185.07160949707031, 148303.140625), (186.05563354492188, 26246.857421875), (186.07319641113281, 4508.037109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZTBAPEIDNUHRNC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.001461882,"ZTBAPEIDNUHRNC-UHFFFAOYSA-N",156790,"CHEBI:4316","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4316","An aromatic ketone that is 2-hydroxy-1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It is a phytoalexin isolated from the papaya fruit and exhibits antifungal activity.","C10H12O5","HMDB31704","http://www.hmdb.ca/metabolites/HMDB31704",null,"InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3","ZTBAPEIDNUHRNC-UHFFFAOYSA-N",null,"C10674","http://www.genome.jp/dbget-bin/www_bget?C10674","LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397",null,212.0684735,"Danielone","InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3","ZTBAPEIDNUHRNC-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3","ZTBAPEIDNUHRNC-UHFFFAOYSA-N",0,1,0,146167,"http://pubchem.ncbi.nlm.nih.gov/compound/146167","chebi///wikidata///hmdb","Danielone///90426-22-5///2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone///3',5'-Dimethoxy-4'-hydroxy-(2-hydroxy)acetophenone///AC1L3SO8///CHEBI:4316///SCHEMBL1260982///OR370464///2,4'-dihydroxy-3',5'-dimethoxyacetophenone///C10674///2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one///Ethanone, 2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-",null,156790,"CHEBI:4316","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4316","An aromatic ketone that is 2-hydroxy-1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It is a phytoalexin isolated from the papaya fruit and exhibits antifungal activity.","C10H12O5","HMDB31704","http://www.hmdb.ca/metabolites/HMDB31704",null,"InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3","ZTBAPEIDNUHRNC-UHFFFAOYSA-N",null,"C10674","http://www.genome.jp/dbget-bin/www_bget?C10674","LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397",null,212.0684735,"Danielone","InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3","ZTBAPEIDNUHRNC-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3","ZTBAPEIDNUHRNC-UHFFFAOYSA-N",0,1,0,146167,"http://pubchem.ncbi.nlm.nih.gov/compound/146167","chebi///wikidata///hmdb","Danielone///90426-22-5///2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone///3',5'-Dimethoxy-4'-hydroxy-(2-hydroxy)acetophenone///AC1L3SO8///CHEBI:4316///SCHEMBL1260982///OR370464///2,4'-dihydroxy-3',5'-dimethoxyacetophenone///C10674///2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one///Ethanone, 2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,9.1095368,706591.4375,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(63.273273468017578, 1553.7620849609375), (82.054939270019531, 1800.7083740234375), (88.076400756835938, 8859.3251953125), (98.066856384277344, 2198.417724609375), (98.590309143066406, 1993.1204833984375), (115.92396545410156, 1979.2318115234375), (130.06544494628906, 3147.94140625), (140.80682373046875, 2121.88623046875), (144.04524230957031, 2120.8623046875), (158.06069946289062, 10323.7841796875), (185.07162475585938, 147144.21875), (186.05569458007812, 27360.2578125), (186.07334899902344, 4402.28564453125), (187.39508056640625, 2123.217529296875), (200.05911254882812, 1969.0350341796875), (207.62887573242188, 1818.838134765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QGLZXHRNAYXIBU-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000200847,"QGLZXHRNAYXIBU-UHFFFAOYSA-N",99786,"CHEBI:2555","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2555","The oxime carbamate resulting from the addition of 2-methyl-2-(methylsulfanyl)propanaldoxime to methyl isocyanate. A member of the class of oxime carbamate insecticides, aldicarb is a mixture of E and Z isomers; it is not known which isomer is more active.","C7H14N2O2S","HMDB38997","http://www.hmdb.ca/metabolites/HMDB38997",null,"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N",null,"C11015","http://www.genome.jp/dbget-bin/www_bget?C11015","LMFA05000672","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000672",null,190.0775987,"UNII-8V071SH05P","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N",0,1,0,2086,"http://pubchem.ncbi.nlm.nih.gov/compound/2086","chebi","UNII-8V071SH05P///8V071SH05P///DSSTox_CID_39///116-06-3///DSSTox_RID_79422///DSSTox_GSID_39223///Carbamyl///Sulfone aldoxycarb///Aldicarb [ISO]///Aldicarbe [French]///Temik G10///Caswell No. 011A///TEMIK G///CAS-116-06-3///Union carbide 21149///RCRA waste no. P070///RCRA waste number P070///CCRIS 17///Union carbide UC-21149///CHEBI:2555///HSDB 1510///NCI-C08640///EINECS 204-123-2///ENT 27,093///EPA Pesticide Chemical Code 098301///UC 21149///AI3-27093///Spectrum_001913///SpecPlus_000544///AC1L1CVX///Spectrum3_000852///Spectrum4_000692///KBioGR_001183///KBioSS_002455///[(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate///2-methyl-2-(methylthio)-propionaldehyd o-(methylcarbamoyl)oxime///2-Metil-2-tiometil-propionaldeid-O-(N-metil-carbamoil)-ossima///DivK1c_006640///2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oxim [German]///2-Metil-2-tiometil-propionaldeid-O-(N-metil-carbamoil)-ossima [Italian]///CHEMBL3182309///CTK8E8486///KBio1_001584///KBio2_002448///KBio2_005016///KBio2_007584///KBio3_001963///Carbamic acid, methyl-, O-((2-methyl-2-(methylthio)propylidene)amino) deriv.///QGLZXHRNAYXIBU-UHFFFAOYSA-N///ACT08736",null,99786,"CHEBI:2555","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2555","The oxime carbamate resulting from the addition of 2-methyl-2-(methylsulfanyl)propanaldoxime to methyl isocyanate. A member of the class of oxime carbamate insecticides, aldicarb is a mixture of E and Z isomers; it is not known which isomer is more active.","C7H14N2O2S","HMDB38997","http://www.hmdb.ca/metabolites/HMDB38997",null,"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N",null,"C11015","http://www.genome.jp/dbget-bin/www_bget?C11015","LMFA05000672","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000672",null,190.0775987,"UNII-8V071SH05P","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)","QGLZXHRNAYXIBU-UHFFFAOYSA-N",0,1,0,2086,"http://pubchem.ncbi.nlm.nih.gov/compound/2086","chebi","UNII-8V071SH05P///8V071SH05P///DSSTox_CID_39///116-06-3///DSSTox_RID_79422///DSSTox_GSID_39223///Carbamyl///Sulfone aldoxycarb///Aldicarb [ISO]///Aldicarbe [French]///Temik G10///Caswell No. 011A///TEMIK G///CAS-116-06-3///Union carbide 21149///RCRA waste no. P070///RCRA waste number P070///CCRIS 17///Union carbide UC-21149///CHEBI:2555///HSDB 1510///NCI-C08640///EINECS 204-123-2///ENT 27,093///EPA Pesticide Chemical Code 098301///UC 21149///AI3-27093///Spectrum_001913///SpecPlus_000544///AC1L1CVX///Spectrum3_000852///Spectrum4_000692///KBioGR_001183///KBioSS_002455///[(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate///2-methyl-2-(methylthio)-propionaldehyd o-(methylcarbamoyl)oxime///2-Metil-2-tiometil-propionaldeid-O-(N-metil-carbamoil)-ossima///DivK1c_006640///2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oxim [German]///2-Metil-2-tiometil-propionaldeid-O-(N-metil-carbamoil)-ossima [Italian]///CHEMBL3182309///CTK8E8486///KBio1_001584///KBio2_002448///KBio2_005016///KBio2_007584///KBio3_001963///Carbamic acid, methyl-, O-((2-methyl-2-(methylthio)propylidene)amino) deriv.///QGLZXHRNAYXIBU-UHFFFAOYSA-N///ACT08736",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,8.0226943,820380.125,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.605918884277344, 1885.96435546875), (59.723796844482422, 1599.0555419921875), (70.065887451171875, 1972.18994140625), (74.819961547851562, 1755.15869140625), (75.089973449707031, 1673.981689453125), (75.584335327148438, 1562.7366943359375), (78.608802795410156, 2307.95751953125), (88.076431274414062, 13681.76171875), (89.907089233398438, 3188.623046875), (91.555252075195312, 1756.7421875), (92.545921325683594, 1796.458984375), (144.04539489746094, 2195.894775390625), (148.9444580078125, 2096.9560546875), (153.05458068847656, 1859.5560302734375), (158.06065368652344, 11150.69140625), (185.07142639160156, 160474.46875), (186.05567932128906, 29221.78515625), (186.07341003417969, 7177.673828125), (194.11734008789062, 1791.9384765625), (209.2987060546875, 2024.7008056640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NMAOZVAEJYOPOF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.002746313,"NMAOZVAEJYOPOF-UHFFFAOYSA-N",81893,null,null,"No description","C10H12O5","HMDB41661","http://www.hmdb.ca/metabolites/HMDB41661",null,"InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3","NMAOZVAEJYOPOF-UHFFFAOYSA-N",{"$nulls":6},212.0684735,"Oresbiusin A","InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3","NMAOZVAEJYOPOF-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3","NMAOZVAEJYOPOF-UHFFFAOYSA-N",0,1,0,10584634,"http://pubchem.ncbi.nlm.nih.gov/compound/10584634","hmdb","Oresbiusin A///3,4-Dihydroxyphenyllactic acid methyl ester///methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate",null,81893,null,null,"No description","C10H12O5","HMDB41661","http://www.hmdb.ca/metabolites/HMDB41661",null,"InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3","NMAOZVAEJYOPOF-UHFFFAOYSA-N",{"$nulls":6},212.0684735,"Oresbiusin A","InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3","NMAOZVAEJYOPOF-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3","NMAOZVAEJYOPOF-UHFFFAOYSA-N",0,1,0,10584634,"http://pubchem.ncbi.nlm.nih.gov/compound/10584634","hmdb","Oresbiusin A///3,4-Dihydroxyphenyllactic acid methyl ester///methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,7.2595003,1323464,43.33,"('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')","[(55.055011749267578, 2924.765625), (57.070613861083984, 2554.03125), (59.254726409912109, 1538.7291259765625), (81.893669128417969, 1864.8140869140625), (84.960441589355469, 3658.4306640625), (88.076530456542969, 20017.357421875), (88.953392028808594, 8518.7158203125), (89.9071044921875, 21429.3203125), (90.90386962890625, 8718.75390625), (101.82279205322266, 1710.06884765625), (109.29195404052734, 2093.62548828125), (118.06565093994141, 2913.635009765625), (120.04541778564453, 2962.24267578125), (130.06536865234375, 10272.8134765625), (130.93351745605469, 3777.5478515625), (130.98945617675781, 2042.40966796875), (144.04460144042969, 2499.25830078125), (148.94401550292969, 17272.4140625), (149.94041442871094, 9994.775390625), (156.06878662109375, 2248.774658203125), (158.06100463867188, 19541.126953125), (169.07676696777344, 2049.453125), (185.071533203125, 297870.5), (186.05540466308594, 58805.8359375), (186.07400512695312, 14580.5048828125), (210.63900756835938, 2677.350830078125), (212.10542297363281, 2356.541015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CQZPZVGEZHGESA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000288215,"CQZPZVGEZHGESA-UHFFFAOYSA-N",17793,"CHEBI:64441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64441","A 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 5-ethyl-2-thienyl groups at position 4.","C10H12O3S",{"$nulls":3},"InChI=1S/C10H12O3S/c1-2-7-3-5-9(14-7)8(11)4-6-10(12)13/h3,5H,2,4,6H2,1H3,(H,12,13)","CQZPZVGEZHGESA-UHFFFAOYSA-N",{"$nulls":6},212.0507152,"4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid","InChI=1S/C10H12O3S/c1-2-7-3-5-9(14-7)8(11)4-6-10(12)13/h3,5H,2,4,6H2,1H3,(H,12,13)","CQZPZVGEZHGESA-UHFFFAOYSA-N","InChI=1S/C10H12O3S/c1-2-7-3-5-9(14-7)8(11)4-6-10(12)13/h3,5H,2,4,6H2,1H3,(H,12,13)","CQZPZVGEZHGESA-UHFFFAOYSA-N",0,1,0,6497071,"http://pubchem.ncbi.nlm.nih.gov/compound/6497071","chebi","4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid///4-(5-Ethyl-thiophen-2-yl)-4-oxo-butyric acid///3-(5-ethyl-2-thenoyl)propanoic acid///3-(5-ethyl-2-thenoyl)propionic acid///4-oxo-4-(5-ethylthien-2-yl)butyric acid///4-(5-ethyl-2-thienyl)-4-oxobutanoic acid///4-oxo-4-(5-ethylthien-2-yl)butanoic acid///4-(5-ethylthiophen-2-yl)-4-oxobutyric acid///CHEBI:64441///ASN 13704770///Epitope ID:167703///AC1O6AM2///SCHEMBL4262198///CTK6D1841///CQZPZVGEZHGESA-UHFFFAOYSA-N///HMS1697K05///ZINC4998672///AKOS000173907///MCULE-4248110755///4-(5-ethyl-2-thienyl)-4-oxobutyric acid///TR-056498",null,17793,"CHEBI:64441","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64441","A 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 5-ethyl-2-thienyl groups at position 4.","C10H12O3S",{"$nulls":3},"InChI=1S/C10H12O3S/c1-2-7-3-5-9(14-7)8(11)4-6-10(12)13/h3,5H,2,4,6H2,1H3,(H,12,13)","CQZPZVGEZHGESA-UHFFFAOYSA-N",{"$nulls":6},212.0507152,"4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid","InChI=1S/C10H12O3S/c1-2-7-3-5-9(14-7)8(11)4-6-10(12)13/h3,5H,2,4,6H2,1H3,(H,12,13)","CQZPZVGEZHGESA-UHFFFAOYSA-N","InChI=1S/C10H12O3S/c1-2-7-3-5-9(14-7)8(11)4-6-10(12)13/h3,5H,2,4,6H2,1H3,(H,12,13)","CQZPZVGEZHGESA-UHFFFAOYSA-N",0,1,0,6497071,"http://pubchem.ncbi.nlm.nih.gov/compound/6497071","chebi","4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid///4-(5-Ethyl-thiophen-2-yl)-4-oxo-butyric acid///3-(5-ethyl-2-thenoyl)propanoic acid///3-(5-ethyl-2-thenoyl)propionic acid///4-oxo-4-(5-ethylthien-2-yl)butyric acid///4-(5-ethyl-2-thienyl)-4-oxobutanoic acid///4-oxo-4-(5-ethylthien-2-yl)butanoic acid///4-(5-ethylthiophen-2-yl)-4-oxobutyric acid///CHEBI:64441///ASN 13704770///Epitope ID:167703///AC1O6AM2///SCHEMBL4262198///CTK6D1841///CQZPZVGEZHGESA-UHFFFAOYSA-N///HMS1697K05///ZINC4998672///AKOS000173907///MCULE-4248110755///4-(5-ethyl-2-thienyl)-4-oxobutyric acid///TR-056498",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,8.2002028,689084.1875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.355621337890625, 1591.1639404296875), (85.373580932617188, 1770.3538818359375), (87.378791809082031, 1819.9930419921875), (88.076484680175781, 9893.802734375), (89.895828247070312, 1643.3800048828125), (89.907066345214844, 2600.4365234375), (129.28912353515625, 1645.07666015625), (130.06573486328125, 2253.731201171875), (148.94459533691406, 2220.156494140625), (158.06062316894531, 12394.6669921875), (171.05140686035156, 1940.3126220703125), (172.90618896484375, 1791.8211669921875), (185.0716552734375, 150367.375), (186.05567932128906, 24034.380859375), (186.07240295410156, 3236.597900390625), (193.174072265625, 1972.9217529296875), (212.1058349609375, 2218.35302734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WDDYGGTZWBBVIB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",2.816009E-3,"WDDYGGTZWBBVIB-UHFFFAOYSA-N",132983,"CHEBI:36532///CHEBI:19315","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19315","No description","C10H12O5","HMDB02601","http://www.hmdb.ca/metabolites/HMDB02601",null,"InChI=1S/C10H12O5/c1-4-6(3-11)7(10(14)15)9(13)5(2)8(4)12/h11-13H,3H2,1-2H3,(H,14,15)","WDDYGGTZWBBVIB-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050400","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050400","CPD-17318",212.0684735,"4,6-dihydroxy-2-(hydroxymethyl)-3,5-dimethylbenzoate","InChI=1S/C10H12O5/c1-4-6(3-11)7(10(14)15)9(13)5(2)8(4)12/h11-13H,3H2,1-2H3,(H,14,15)","WDDYGGTZWBBVIB-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-4-6(3-11)7(10(14)15)9(13)5(2)8(4)12/h11-13H,3H2,1-2H3,(H,14,15)","WDDYGGTZWBBVIB-UHFFFAOYSA-N",0,1,0,91820252,"http://pubchem.ncbi.nlm.nih.gov/compound/91820252","metacyc","4,6-dihydroxy-2-(hydroxymethyl)-3,5-dimethylbenzoate",null,132983,"CHEBI:36532///CHEBI:19315","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19315","No description","C10H12O5","HMDB02601","http://www.hmdb.ca/metabolites/HMDB02601",null,"InChI=1S/C10H12O5/c1-4-6(3-11)7(10(14)15)9(13)5(2)8(4)12/h11-13H,3H2,1-2H3,(H,14,15)","WDDYGGTZWBBVIB-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050400","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050400","CPD-17318",212.0684735,"4,6-dihydroxy-2-(hydroxymethyl)-3,5-dimethylbenzoate","InChI=1S/C10H12O5/c1-4-6(3-11)7(10(14)15)9(13)5(2)8(4)12/h11-13H,3H2,1-2H3,(H,14,15)","WDDYGGTZWBBVIB-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-4-6(3-11)7(10(14)15)9(13)5(2)8(4)12/h11-13H,3H2,1-2H3,(H,14,15)","WDDYGGTZWBBVIB-UHFFFAOYSA-N",0,1,0,91820252,"http://pubchem.ncbi.nlm.nih.gov/compound/91820252","metacyc","4,6-dihydroxy-2-(hydroxymethyl)-3,5-dimethylbenzoate",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,8.7572869,1082863,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.175262451171875, 1497.9892578125), (55.879428863525391, 1875.0311279296875), (60.981113433837891, 1688.0675048828125), (73.78704833984375, 2190.349609375), (88.076271057128906, 10348.0234375), (107.17755126953125, 1712.1708984375), (111.04390716552734, 1857.692626953125), (120.07833099365234, 1808.7928466796875), (130.06547546386719, 3927.425537109375), (144.04489135742188, 3365.234375), (157.07598876953125, 4025.031005859375), (158.06044006347656, 16487.1015625), (169.07621765136719, 3270.634521484375), (185.07162475585938, 222990.84375), (186.04022216796875, 3500.129638671875), (186.05561828613281, 44762.171875), (186.07441711425781, 11496.66015625), (207.58352661132812, 1961.651123046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UOZXVBZWEQTZCB-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.002422448,"UOZXVBZWEQTZCB-UHFFFAOYSA-N",197748,"CHEBI:16746","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16746","No description","C10H12O5","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C10H12O5/c1-4-5-3-15-10(14-2)6(5)8(12)9(13)7(4)11/h10-13H,3H2,1-2H3","UOZXVBZWEQTZCB-UHFFFAOYSA-N",null,"c03743","http://www.genome.jp/dbget-bin/www_bget?c03743",null,null,"1235-TETRAHYDROXYBENZENE",212.0684735,"Untitled","InChI=1S/C10H12O5/c1-4-5-3-15-10(14-2)6(5)8(12)9(13)7(4)11/h10-13H,3H2,1-2H3","UOZXVBZWEQTZCB-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-4-5-3-15-10(14-2)6(5)8(12)9(13)7(4)11/h10-13H,3H2,1-2H3","UOZXVBZWEQTZCB-UHFFFAOYSA-N",0,0,0,12,"http://pubchem.ncbi.nlm.nih.gov/compound/12","chebi///wikidata///metacyc","1,2,3,5-tetrahydroxybenzene///1,2,3,5-Benzenetetrol///benzene-1,2,3,5-tetrol///634-94-6///5-hydroxypyrogallol///C03743///AC1Q79ZN///SCHEMBL67497///AC1L18A1///CHEBI:16746///RDJUHLUBPADHNP-UHFFFAOYSA-N///KST-1B6889///ZINC901826///AR-1B5201///ZINC00901826///AKOS006312269///OR038909///A8823",null,197748,"CHEBI:16746","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16746","No description","C10H12O5","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C10H12O5/c1-4-5-3-15-10(14-2)6(5)8(12)9(13)7(4)11/h10-13H,3H2,1-2H3","UOZXVBZWEQTZCB-UHFFFAOYSA-N",null,"c03743","http://www.genome.jp/dbget-bin/www_bget?c03743",null,null,"1235-TETRAHYDROXYBENZENE",212.0684735,"Untitled","InChI=1S/C10H12O5/c1-4-5-3-15-10(14-2)6(5)8(12)9(13)7(4)11/h10-13H,3H2,1-2H3","UOZXVBZWEQTZCB-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-4-5-3-15-10(14-2)6(5)8(12)9(13)7(4)11/h10-13H,3H2,1-2H3","UOZXVBZWEQTZCB-UHFFFAOYSA-N",0,0,0,12,"http://pubchem.ncbi.nlm.nih.gov/compound/12","chebi///wikidata///metacyc","1,2,3,5-tetrahydroxybenzene///1,2,3,5-Benzenetetrol///benzene-1,2,3,5-tetrol///634-94-6///5-hydroxypyrogallol///C03743///AC1Q79ZN///SCHEMBL67497///AC1L18A1///CHEBI:16746///RDJUHLUBPADHNP-UHFFFAOYSA-N///KST-1B6889///ZINC901826///AR-1B5201///ZINC00901826///AKOS006312269///OR038909///A8823",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,2.7968536,2235827.5,43.33,"('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')","[(54.255241394042969, 1538.0181884765625), (62.727508544921875, 1555.466064453125), (66.898674011230469, 1679.815185546875), (69.070350646972656, 2185.30419921875), (69.197822570800781, 1880.81689453125), (70.536247253417969, 2187.897216796875), (72.937568664550781, 2459.14599609375), (79.055244445800781, 1843.4388427734375), (83.086174011230469, 2075.49072265625), (84.960304260253906, 8550.998046875), (88.076629638671875, 20660.287109375), (88.953269958496094, 3114.93359375), (89.425041198730469, 1821.9947509765625), (89.907135009765625, 2518.570556640625), (90.903923034667969, 12254.0283203125), (103.05531311035156, 2883.1669921875), (105.03422546386719, 2881.0087890625), (130.06564331054688, 4538.17138671875), (131.93008422851562, 2974.506103515625), (136.25248718261719, 1981.56396484375), (144.04486083984375, 2451.142578125), (149.94068908691406, 10295.689453125), (157.0762939453125, 3513.755126953125), (158.06053161621094, 27243.736328125), (164.84523010253906, 2311.610107421875), (168.04478454589844, 2532.2646484375), (170.06077575683594, 2434.0947265625), (185.07151794433594, 140376.125), (186.05560302734375, 63180.0703125), (186.07289123535156, 3553.271240234375), (187.05848693847656, 2613.372314453125), (196.04061889648438, 2599.304931640625), (210.27174377441406, 2057.33447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QZRAPFWYCKNDHH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00254,"d":"2.54E-03"},"QZRAPFWYCKNDHH-UHFFFAOYSA-N",185631,"CHEBI:51873","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51873","No description","C10H12O5","HMDB38997","http://www.hmdb.ca/metabolites/HMDB38997",null,"InChI=1S/C10H12O5/c1-14-8-4-3-6(5-7(8)11)9(12)10(13)15-2/h3-5,9,11-12H,1-2H3","QZRAPFWYCKNDHH-UHFFFAOYSA-N",{"$nulls":3},"LMFA05000672","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000672",null,212.0684735,"Untitled","InChI=1S/C10H12O5/c1-14-8-4-3-6(5-7(8)11)9(12)10(13)15-2/h3-5,9,11-12H,1-2H3","QZRAPFWYCKNDHH-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-14-8-4-3-6(5-7(8)11)9(12)10(13)15-2/h3-5,9,11-12H,1-2H3","QZRAPFWYCKNDHH-UHFFFAOYSA-N",0,0,0,168481,"http://pubchem.ncbi.nlm.nih.gov/compound/168481","chebi","methyl methylsulfamate///Sulfamic acid, methyl-, methyl ester///methylsulfamic acid, methyl ester///26118-69-4///methyl N-methylsulfamate///AC1Q6XVQ///AC1L51XU///SCHEMBL284362///CHEBI:51873///CTK4F7103///AR-1L5725///Sulfamic acid,N-methyl-, methyl ester",null,185631,"CHEBI:51873","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51873","No description","C10H12O5","HMDB38997","http://www.hmdb.ca/metabolites/HMDB38997",null,"InChI=1S/C10H12O5/c1-14-8-4-3-6(5-7(8)11)9(12)10(13)15-2/h3-5,9,11-12H,1-2H3","QZRAPFWYCKNDHH-UHFFFAOYSA-N",{"$nulls":3},"LMFA05000672","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000672",null,212.0684735,"Untitled","InChI=1S/C10H12O5/c1-14-8-4-3-6(5-7(8)11)9(12)10(13)15-2/h3-5,9,11-12H,1-2H3","QZRAPFWYCKNDHH-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-14-8-4-3-6(5-7(8)11)9(12)10(13)15-2/h3-5,9,11-12H,1-2H3","QZRAPFWYCKNDHH-UHFFFAOYSA-N",0,0,0,168481,"http://pubchem.ncbi.nlm.nih.gov/compound/168481","chebi","methyl methylsulfamate///Sulfamic acid, methyl-, methyl ester///methylsulfamic acid, methyl ester///26118-69-4///methyl N-methylsulfamate///AC1Q6XVQ///AC1L51XU///SCHEMBL284362///CHEBI:51873///CTK4F7103///AR-1L5725///Sulfamic acid,N-methyl-, methyl ester",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,4.1417116,1624949376,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.054901123046875, 759511.875), (51.431438446044922, 725838.125), (52.863468170166016, 898808.1875), (53.543041229248047, 772100.0625), (122.64862823486328, 852429.6875), (130.06597900390625, 9597771.0), (143.06166076660156, 1160996.625), (144.04486083984375, 4961068.0), (158.06077575683594, 15272818.0), (160.20008850097656, 1212561.75), (169.07733154296875, 1358420.25), (176.77841186523438, 1043797.9375), (185.07168579101562, 238156496.0), (185.29145812988281, 863658.8125), (186.055908203125, 41230056.0), (186.07440185546875, 6903430.0)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KVZUCOGWKYOPID-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00119,"d":"1.19E-03"},"KVZUCOGWKYOPID-UHFFFAOYSA-N",64905,"CHEBI:35589///CHEBI:17258///CHEBI:35588///CHEBI:35586","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35589///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17258///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35588///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35586","The 3H-tautomer of purine.///The 1H-tautomer of purine.///The 7H-tautomer of purine.///The 9H-tautomer of purine.","C10H12O5","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)","KVZUCOGWKYOPID-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",212.0684735,"2,4,5-Trimethoxybenzoic acid","InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)","KVZUCOGWKYOPID-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)","KVZUCOGWKYOPID-UHFFFAOYSA-N",0,1,0,10276,"http://pubchem.ncbi.nlm.nih.gov/compound/10276","gnps","2,4,5-Trimethoxybenzoic acid///490-64-2///Asaronic acid///Benzoic acid, 2,4,5-trimethoxy-///KVZUCOGWKYOPID-UHFFFAOYSA-N///SBB040530///Asarylic acid///Calamonic acid///ACMC-209ket///AC1L1UUW///AC1Q5TJ8///KSC489O7D///SCHEMBL347214///138894_ALDRICH///2,4,5-trimethoxy-benzoic acid///CTK3I9771///ZINC388242///AC1Q4905///EBD39166///EINECS 207-715-9///ANW-30723///AR-1D2964///CT0088///MFCD00002435///AKOS000120293///CS11132///MCULE-7475512083///RP26671///TRA0074534///VZ22372///AC-13191///AJ-20507///AK-47586///AN-45264///BR-47586///L021///OR147947///SY013542///AB0006588///AB1004250///AI3-38428///DB-019816///KB-225370///TL8003281///TR-017764///AM20060636///FT-0609814///FT-0655296///ST24032269///ST50213896///M-5266///I01-1220///Q-200174///T5641085///alpha-Hydroxyphenylacetic acid; Amygdalic acid; alpha-Hydroxyphenylacetic acid; alpha-Hydroxy-benzeneacetic acid///InChI=1/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12",null,64905,"CHEBI:35589///CHEBI:17258///CHEBI:35588///CHEBI:35586","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35589///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17258///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35588///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35586","The 3H-tautomer of purine.///The 1H-tautomer of purine.///The 7H-tautomer of purine.///The 9H-tautomer of purine.","C10H12O5","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)","KVZUCOGWKYOPID-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",212.0684735,"2,4,5-Trimethoxybenzoic acid","InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)","KVZUCOGWKYOPID-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)","KVZUCOGWKYOPID-UHFFFAOYSA-N",0,1,0,10276,"http://pubchem.ncbi.nlm.nih.gov/compound/10276","gnps","2,4,5-Trimethoxybenzoic acid///490-64-2///Asaronic acid///Benzoic acid, 2,4,5-trimethoxy-///KVZUCOGWKYOPID-UHFFFAOYSA-N///SBB040530///Asarylic acid///Calamonic acid///ACMC-209ket///AC1L1UUW///AC1Q5TJ8///KSC489O7D///SCHEMBL347214///138894_ALDRICH///2,4,5-trimethoxy-benzoic acid///CTK3I9771///ZINC388242///AC1Q4905///EBD39166///EINECS 207-715-9///ANW-30723///AR-1D2964///CT0088///MFCD00002435///AKOS000120293///CS11132///MCULE-7475512083///RP26671///TRA0074534///VZ22372///AC-13191///AJ-20507///AK-47586///AN-45264///BR-47586///L021///OR147947///SY013542///AB0006588///AB1004250///AI3-38428///DB-019816///KB-225370///TL8003281///TR-017764///AM20060636///FT-0609814///FT-0655296///ST24032269///ST50213896///M-5266///I01-1220///Q-200174///T5641085///alpha-Hydroxyphenylacetic acid; Amygdalic acid; alpha-Hydroxyphenylacetic acid; alpha-Hydroxy-benzeneacetic acid///InChI=1/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,5.1703306,5516639.5,43.33,"('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')","[(53.039695739746094, 3759.53564453125), (54.034694671630859, 3511.89990234375), (55.055187225341797, 2996.37353515625), (56.965690612792969, 4934.08447265625), (57.070865631103516, 3527.072021484375), (57.378612518310547, 3076.140869140625), (57.950794219970703, 3089.03173828125), (62.1822509765625, 2977.02294921875), (65.039505004882812, 5038.46337890625), (68.0140380859375, 5403.91162109375), (70.066108703613281, 4336.091796875), (84.960426330566406, 5014.6376953125), (88.07635498046875, 20725.146484375), (88.953468322753906, 11159.396484375), (89.907180786132812, 30353.095703125), (90.904029846191406, 59225.2890625), (92.880638122558594, 3251.734619140625), (94.675483703613281, 3909.127197265625), (99.619232177734375, 3416.904052734375), (103.05470275878906, 5660.64208984375), (118.065673828125, 12170.97265625), (120.04473114013672, 3846.902099609375), (121.00467681884766, 5104.20947265625), (128.42874145507812, 3340.353271484375), (129.54150390625, 3691.9287109375), (130.01010131835938, 29481.54296875), (130.06570434570312, 41089.69140625), (130.93316650390625, 5761.0478515625), (131.92977905273438, 24252.15234375), (139.01557922363281, 6900.01904296875), (141.21568298339844, 3029.33251953125), (141.51828002929688, 15218.8984375), (142.05320739746094, 3049.908203125), (142.06533813476562, 5601.39013671875), (143.06095886230469, 4617.50146484375), (144.04476928710938, 22092.91796875), (148.94384765625, 14364.35546875), (149.94087219238281, 81059.140625), (157.07594299316406, 15967.2451171875), (158.06057739257812, 112566.3203125), (162.24812316894531, 6112.525390625), (168.04472351074219, 15141.6396484375), (169.07643127441406, 15420.7880859375), (181.2974853515625, 3878.060791015625), (185.07147216796875, 1345147.75), (186.05545043945312, 246782.0), (186.07432556152344, 54436.06640625), (186.44065856933594, 3474.314208984375), (187.05845642089844, 5597.6279296875), (208.41227722167969, 4135.24658203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NMAOZVAEJYOPOF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00212,"d":"2.12E-03"},"NMAOZVAEJYOPOF-UHFFFAOYSA-N",81893,"CHEBI:75494","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75494","A hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine.","C10H12O5","HMDB41661","http://www.hmdb.ca/metabolites/HMDB41661",null,"InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3","NMAOZVAEJYOPOF-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105",null,null,"CPD0-1378",212.0684735,"Oresbiusin A","InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3","NMAOZVAEJYOPOF-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3","NMAOZVAEJYOPOF-UHFFFAOYSA-N",0,1,0,10584634,"http://pubchem.ncbi.nlm.nih.gov/compound/10584634","hmdb","Oresbiusin A///3,4-Dihydroxyphenyllactic acid methyl ester///methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate",null,81893,"CHEBI:75494","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75494","A hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine.","C10H12O5","HMDB41661","http://www.hmdb.ca/metabolites/HMDB41661",null,"InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3","NMAOZVAEJYOPOF-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105",null,null,"CPD0-1378",212.0684735,"Oresbiusin A","InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3","NMAOZVAEJYOPOF-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3","NMAOZVAEJYOPOF-UHFFFAOYSA-N",0,1,0,10584634,"http://pubchem.ncbi.nlm.nih.gov/compound/10584634","hmdb","Oresbiusin A///3,4-Dihydroxyphenyllactic acid methyl ester///methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,5.3437873,4361305,43.33,"('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')","[(56.965824127197266, 2749.569580078125), (61.107906341552734, 2217.196044921875), (64.361190795898438, 2669.671630859375), (77.597831726074219, 2394.886962890625), (83.086555480957031, 3577.611572265625), (84.960411071777344, 5138.728515625), (88.076484680175781, 29759.625), (88.953384399414062, 16594.400390625), (89.127487182617188, 2597.93310546875), (89.907211303710938, 25018.248046875), (89.94110107421875, 2427.81640625), (90.903976440429688, 62015.671875), (105.03447723388672, 3157.966064453125), (105.41006469726562, 2768.20166015625), (111.044921875, 3905.84033203125), (117.05801391601562, 3796.33544921875), (118.065673828125, 3168.142333984375), (120.04521942138672, 3557.294677734375), (128.05049133300781, 2782.25830078125), (130.06564331054688, 27637.640625), (130.93400573730469, 3153.37890625), (131.93020629882812, 26850.587890625), (140.04989624023438, 4781.93017578125), (143.06129455566406, 4285.0888671875), (144.04501342773438, 14822.5361328125), (148.94384765625, 17804.6328125), (149.94087219238281, 78968.640625), (156.0694580078125, 3929.2548828125), (157.0765380859375, 6626.708984375), (158.06034851074219, 56670.515625), (167.95086669921875, 2949.259765625), (169.07640075683594, 6210.99365234375), (172.95701599121094, 5411.4638671875), (185.07145690917969, 819706.375), (186.05545043945312, 166100.015625), (186.07449340820312, 40507.48828125), (187.05889892578125, 4807.8056640625), (189.7626953125, 2784.05029296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YNFNAIPTIVRKBR-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00235299,"YNFNAIPTIVRKBR-UHFFFAOYSA-N",148813,"CHEBI:36532///CHEBI:19315","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19315","No description","C10H12O5","HMDB41663","http://www.hmdb.ca/metabolites/HMDB41663",null,"InChI=1S/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14)","YNFNAIPTIVRKBR-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050400","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050400",null,212.0684735,"3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid","InChI=1S/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14)","YNFNAIPTIVRKBR-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14)","YNFNAIPTIVRKBR-UHFFFAOYSA-N",0,1,0,560781,"http://pubchem.ncbi.nlm.nih.gov/compound/560781","hmdb","2,3-dihydroxy-2-methylpropanoic acid///2-methylglyceric acid///2,3-DIHYDROXY-2-METHYL-PROPANOIC ACID///2-C-methylglyceric acid///21620-60-0///2-methylglyceronate///a-methylglyceric acid///2-methylglyceronic acid///alpha-methylglyceric acid///2,3-dihydroxy-2-methylpropionic acid///A,b-Dihydroxyisobutyric acid///a,b-dihydroxy-isobutyric acid///Propanoic acid, 2,3-dihydroxy-2-methyl-///2,3-dihydroxy-2-methylpropanoate///2,3-dihydroxy-2-methylpropionate///2-methyl-2,3-dihydroxypropionate///DGADNPLBVRLJGD-UHFFFAOYSA-N///2,3-dihydroxy-2-methyl-propanoate///2-methyl-2,3-dihydroxypropionic acid///2,3-dihydroxy-2-methyl-propionic acid///alpha,beta-dihydroxyisobutyric acid///AC1LBN1N///AC1Q5SMT///ACMC-1CV01///SCHEMBL278725///CHEBI:36532///CTK8H6145///HMDB02601///AR-1E3964///LMFA01050400///AKOS006377026///TRA0058581///OR098937///OR375881///2-methyl-2,3-bis(oxidanyl)propanoic acid///KB-125085///PROPYLDIOXY, 2-HYDROXY-2-METHYL-3-OXO-///A815638",null,148813,"CHEBI:36532///CHEBI:19315","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36532///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19315","No description","C10H12O5","HMDB41663","http://www.hmdb.ca/metabolites/HMDB41663",null,"InChI=1S/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14)","YNFNAIPTIVRKBR-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050400","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050400",null,212.0684735,"3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid","InChI=1S/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14)","YNFNAIPTIVRKBR-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14)","YNFNAIPTIVRKBR-UHFFFAOYSA-N",0,1,0,560781,"http://pubchem.ncbi.nlm.nih.gov/compound/560781","hmdb","2,3-dihydroxy-2-methylpropanoic acid///2-methylglyceric acid///2,3-DIHYDROXY-2-METHYL-PROPANOIC ACID///2-C-methylglyceric acid///21620-60-0///2-methylglyceronate///a-methylglyceric acid///2-methylglyceronic acid///alpha-methylglyceric acid///2,3-dihydroxy-2-methylpropionic acid///A,b-Dihydroxyisobutyric acid///a,b-dihydroxy-isobutyric acid///Propanoic acid, 2,3-dihydroxy-2-methyl-///2,3-dihydroxy-2-methylpropanoate///2,3-dihydroxy-2-methylpropionate///2-methyl-2,3-dihydroxypropionate///DGADNPLBVRLJGD-UHFFFAOYSA-N///2,3-dihydroxy-2-methyl-propanoate///2-methyl-2,3-dihydroxypropionic acid///2,3-dihydroxy-2-methyl-propionic acid///alpha,beta-dihydroxyisobutyric acid///AC1LBN1N///AC1Q5SMT///ACMC-1CV01///SCHEMBL278725///CHEBI:36532///CTK8H6145///HMDB02601///AR-1E3964///LMFA01050400///AKOS006377026///TRA0058581///OR098937///OR375881///2-methyl-2,3-bis(oxidanyl)propanoic acid///KB-125085///PROPYLDIOXY, 2-HYDROXY-2-METHYL-3-OXO-///A815638",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,8.9318013,735286.875,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.727207183837891, 1392.567626953125), (55.973316192626953, 1785.5291748046875), (64.394996643066406, 1953.8699951171875), (65.759735107421875, 1796.7933349609375), (79.122123718261719, 1595.2088623046875), (88.076423645019531, 7161.73193359375), (90.903968811035156, 1974.6737060546875), (99.999496459960938, 1862.066650390625), (114.04790496826172, 1851.1048583984375), (119.06082916259766, 2526.489013671875), (124.11465454101562, 1801.7542724609375), (130.06590270996094, 2210.778564453125), (133.64982604980469, 2559.58935546875), (144.04438781738281, 3934.15625), (149.94096374511719, 2311.52880859375), (158.06092834472656, 13033.2705078125), (185.07160949707031, 190585.03125), (186.05551147460938, 33441.71875), (186.07229614257812, 5307.939453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AISVOBZYODPANH-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.19e-05,"d":"3.19E-05"},"AISVOBZYODPANH-UHFFFAOYSA-N",2865,"CHEBI:48519","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48519","A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C15H10","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C15H10/c1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-2,4-9H,3H2","AISVOBZYODPANH-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",190.0782503,"8H-cyclopenta[a]acenaphthylene","InChI=1S/C15H10/c1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-2,4-9H,3H2","AISVOBZYODPANH-UHFFFAOYSA-N","InChI=1S/C15H10/c1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-2,4-9H,3H2","AISVOBZYODPANH-UHFFFAOYSA-N",0,1,0,12231739,"http://pubchem.ncbi.nlm.nih.gov/compound/12231739","chebi","8H-cyclopenta[a]acenaphthylene///8H-Cyclopent[a]acenaphthylene///CHEBI:48519///206-18-8",null,2865,"CHEBI:48519","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48519","A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C15H10","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C15H10/c1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-2,4-9H,3H2","AISVOBZYODPANH-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",190.0782503,"8H-cyclopenta[a]acenaphthylene","InChI=1S/C15H10/c1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-2,4-9H,3H2","AISVOBZYODPANH-UHFFFAOYSA-N","InChI=1S/C15H10/c1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-2,4-9H,3H2","AISVOBZYODPANH-UHFFFAOYSA-N",0,1,0,12231739,"http://pubchem.ncbi.nlm.nih.gov/compound/12231739","chebi","8H-cyclopenta[a]acenaphthylene///8H-Cyclopent[a]acenaphthylene///CHEBI:48519///206-18-8",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,7.8410176,1053622.25,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(71.415946960449219, 1936.564453125), (83.826828002929688, 1975.143798828125), (88.076583862304688, 18846.544921875), (89.907089233398438, 12204.4013671875), (104.98226165771484, 1863.98095703125), (121.76459503173828, 1868.6468505859375), (121.95690155029297, 3034.80712890625), (130.06561279296875, 8204.2529296875), (143.06114196777344, 3000.42431640625), (144.04454040527344, 2615.200439453125), (147.818115234375, 2079.292724609375), (148.94345092773438, 2832.863525390625), (153.888427734375, 2450.844970703125), (155.06057739257812, 1985.9598388671875), (158.06080627441406, 17394.208984375), (185.0716552734375, 235979.046875), (186.05561828613281, 51940.90625), (186.07455444335938, 10340.712890625), (187.05918884277344, 2524.620849609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UTXNRISXYKZJTH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00187,"d":"1.87E-03"},"UTXNRISXYKZJTH-UHFFFAOYSA-N",124180,"CHEBI:507393///CHEBI:15891///CHEBI:32970","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:507393///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15891///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32970","The zwitterion formed from taurine by transfer of a proton from the sulfonyl to the amino group.  It is the major species existing at physiological pH.///A 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by an amino group at position 2.///An amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from  methionine and cysteine metabolism.","C10H12O5","HMDB41286","http://www.hmdb.ca/metabolites/HMDB41286",null,"InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3","UTXNRISXYKZJTH-UHFFFAOYSA-N",null,"C00245","http://www.genome.jp/dbget-bin/www_bget?C00245","LMFA05000672","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000672","TAURINE",212.0684735,"168293-10-5","InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3","UTXNRISXYKZJTH-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3","UTXNRISXYKZJTH-UHFFFAOYSA-N",0,1,0,15765124,"http://pubchem.ncbi.nlm.nih.gov/compound/15765124","hmdb","168293-10-5///2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone///CHEMBL590536///SCHEMBL4545347///W2128///1-(3-Methoxy-4-hydroxyphenyl)-2,3-dihydroxy-1-propanone///2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one",null,124180,"CHEBI:507393///CHEBI:15891///CHEBI:32970","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:507393///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15891///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32970","The zwitterion formed from taurine by transfer of a proton from the sulfonyl to the amino group.  It is the major species existing at physiological pH.///A 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by an amino group at position 2.///An amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from  methionine and cysteine metabolism.","C10H12O5","HMDB41286","http://www.hmdb.ca/metabolites/HMDB41286",null,"InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3","UTXNRISXYKZJTH-UHFFFAOYSA-N",null,"C00245","http://www.genome.jp/dbget-bin/www_bget?C00245","LMFA05000672","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000672","TAURINE",212.0684735,"168293-10-5","InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3","UTXNRISXYKZJTH-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3","UTXNRISXYKZJTH-UHFFFAOYSA-N",0,1,0,15765124,"http://pubchem.ncbi.nlm.nih.gov/compound/15765124","hmdb","168293-10-5///2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone///CHEMBL590536///SCHEMBL4545347///W2128///1-(3-Methoxy-4-hydroxyphenyl)-2,3-dihydroxy-1-propanone///2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,4.4826722,19296180,43.33,"('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')","[(61.051113128662109, 7802.3623046875), (61.974845886230469, 7690.1484375), (87.952224731445312, 9161.25390625), (88.076683044433594, 22185.26953125), (89.90716552734375, 11548.966796875), (90.904144287109375, 42714.24609375), (90.948173522949219, 9212.4521484375), (93.033721923828125, 9653.8046875), (98.095283508300781, 8318.078125), (104.6829833984375, 8040.1142578125), (110.18667602539062, 8755.9306640625), (111.04425811767578, 8371.1396484375), (117.05812072753906, 10542.6162109375), (118.06575012207031, 20881.23046875), (127.61826324462891, 8488.3564453125), (130.06568908691406, 113721.0390625), (131.93011474609375, 13726.876953125), (134.06045532226562, 11848.6845703125), (140.05014038085938, 15431.806640625), (143.06095886230469, 17819.734375), (144.04502868652344, 58639.36328125), (148.94471740722656, 9331.7646484375), (149.94056701660156, 35859.0390625), (156.06817626953125, 14748.216796875), (157.07687377929688, 21632.75390625), (158.06068420410156, 233935.625), (162.24920654296875, 11744.990234375), (169.07681274414062, 44806.48828125), (185.07162475585938, 3158177.75), (186.05560302734375, 648817.75), (186.07453918457031, 129632.078125), (187.05947875976562, 11079.447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YXCHMHANQUUDOV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00186,"d":"1.86E-03"},"YXCHMHANQUUDOV-UHFFFAOYSA-N",151277,"CHEBI:84086","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84086","A dicarboxylic acid monoester obtained by the formal condensation of one of the hydroxy groups of ethylene glycol with one of the carboxy groups of  adipic acid.","C8H14O5","HMDB61681","http://www.hmdb.ca/metabolites/HMDB61681",null,"InChI=1S/C8H14O5/c9-5-6-13-8(12)4-2-1-3-7(10)11/h9H,1-6H2,(H,10,11)","YXCHMHANQUUDOV-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",190.0841235,"(2-Hydroxyethyl) hydrogen adipate","InChI=1S/C8H14O5/c9-5-6-13-8(12)4-2-1-3-7(10)11/h9H,1-6H2,(H,10,11)","YXCHMHANQUUDOV-UHFFFAOYSA-N","InChI=1S/C8H14O5/c9-5-6-13-8(12)4-2-1-3-7(10)11/h9H,1-6H2,(H,10,11)","YXCHMHANQUUDOV-UHFFFAOYSA-N",0,1,0,4066086,"http://pubchem.ncbi.nlm.nih.gov/compound/4066086","chebi///hmdb","(2-Hydroxyethyl) hydrogen adipate///6-(2-hydroxyethoxy)-6-oxohexanoic acid///94109-19-0///AC1N3K9M///SCHEMBL26442///CHEBI:84086///CTK5H5069///ZINC4979001///EINECS 302-457-4///adipinic acid ethylene glycol monoester///LP005293///Hexanedioic acid hydrogen 1-(2-hydroxyethyl) ester",null,151277,"CHEBI:84086","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84086","A dicarboxylic acid monoester obtained by the formal condensation of one of the hydroxy groups of ethylene glycol with one of the carboxy groups of  adipic acid.","C8H14O5","HMDB61681","http://www.hmdb.ca/metabolites/HMDB61681",null,"InChI=1S/C8H14O5/c9-5-6-13-8(12)4-2-1-3-7(10)11/h9H,1-6H2,(H,10,11)","YXCHMHANQUUDOV-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",190.0841235,"(2-Hydroxyethyl) hydrogen adipate","InChI=1S/C8H14O5/c9-5-6-13-8(12)4-2-1-3-7(10)11/h9H,1-6H2,(H,10,11)","YXCHMHANQUUDOV-UHFFFAOYSA-N","InChI=1S/C8H14O5/c9-5-6-13-8(12)4-2-1-3-7(10)11/h9H,1-6H2,(H,10,11)","YXCHMHANQUUDOV-UHFFFAOYSA-N",0,1,0,4066086,"http://pubchem.ncbi.nlm.nih.gov/compound/4066086","chebi///hmdb","(2-Hydroxyethyl) hydrogen adipate///6-(2-hydroxyethoxy)-6-oxohexanoic acid///94109-19-0///AC1N3K9M///SCHEMBL26442///CHEBI:84086///CTK5H5069///ZINC4979001///EINECS 302-457-4///adipinic acid ethylene glycol monoester///LP005293///Hexanedioic acid hydrogen 1-(2-hydroxyethyl) ester",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,6.3848314,2219378.75,43.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.040081024169922, 1639.667236328125), (57.070953369140625, 2071.77294921875), (57.400470733642578, 1518.94873046875), (60.753650665283203, 1910.0762939453125), (66.863479614257812, 2044.504638671875), (77.80450439453125, 2051.076416015625), (80.541412353515625, 2168.06494140625), (83.086410522460938, 3161.37451171875), (84.96063232421875, 9985.9140625), (88.07659912109375, 21529.0859375), (88.867401123046875, 1964.630859375), (88.95355224609375, 13984.0693359375), (89.907272338867188, 27288.74609375), (90.645095825195312, 1739.9525146484375), (90.904159545898438, 35511.2109375), (93.177536010742188, 1979.3704833984375), (102.94895172119141, 2682.894775390625), (103.2425537109375, 1890.5557861328125), (108.91432189941406, 2387.392578125), (109.43821716308594, 2187.035888671875), (111.04449462890625, 2321.6865234375), (112.39907836914062, 1910.0225830078125), (120.04529571533203, 2590.342041015625), (122.02025604248047, 2263.25244140625), (130.0655517578125, 14836.470703125), (130.93341064453125, 8557.3984375), (131.93037414550781, 20359.763671875), (140.04963684082031, 2570.295166015625), (143.05953979492188, 2306.253662109375), (144.04496765136719, 9243.4638671875), (148.94390869140625, 20473.19921875), (149.94100952148438, 48868.21875), (150.01496887207031, 2261.1728515625), (155.62335205078125, 2338.666259765625), (156.66954040527344, 1946.46875), (157.07669067382812, 2332.347412109375), (158.06080627441406, 32587.255859375), (167.95127868652344, 3061.04541015625), (172.95802307128906, 2310.545166015625), (185.07168579101562, 407047.40625), (186.05577087402344, 76276.1484375), (186.07461547851562, 15528.1494140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HLVQZEMFVYGIGH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000882,"d":"8.82E-04"},"HLVQZEMFVYGIGH-UHFFFAOYSA-N",42584,"CHEBI:21288","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21288","The L-enantiomer of erythrose.","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)","HLVQZEMFVYGIGH-UHFFFAOYSA-N",{"$nulls":5},"CPD-15293",212.0684735,"AC1L3BFK","InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)","HLVQZEMFVYGIGH-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)","HLVQZEMFVYGIGH-UHFFFAOYSA-N",0,1,0,86385,"http://pubchem.ncbi.nlm.nih.gov/compound/86385","wikidata///metacyc","AC1L3BFK///SCHEMBL8099250///ZINC2382742///AKOS022650644///4-(1-hydroxypropylidene)-3,5-dioxocyclohexanecarboxylic acid///3-Hydroxy-4-(1-oxopropyl)-5-oxo-3-cyclohexene-1-carboxylic acid///4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylic acid",null,42584,"CHEBI:21288","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21288","The L-enantiomer of erythrose.","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)","HLVQZEMFVYGIGH-UHFFFAOYSA-N",{"$nulls":5},"CPD-15293",212.0684735,"AC1L3BFK","InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)","HLVQZEMFVYGIGH-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)","HLVQZEMFVYGIGH-UHFFFAOYSA-N",0,1,0,86385,"http://pubchem.ncbi.nlm.nih.gov/compound/86385","wikidata///metacyc","AC1L3BFK///SCHEMBL8099250///ZINC2382742///AKOS022650644///4-(1-hydroxypropylidene)-3,5-dioxocyclohexanecarboxylic acid///3-Hydroxy-4-(1-oxopropyl)-5-oxo-3-cyclohexene-1-carboxylic acid///4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylic acid",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,4.8260368,12128139,43.33,"('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')","[(52.954193115234375, 3771.425537109375), (75.052482604980469, 4085.89501953125), (80.445228576660156, 4156.78125), (82.66790771484375, 5209.37890625), (84.960670471191406, 4055.864990234375), (88.076675415039062, 18960.443359375), (88.95379638671875, 7480.3876953125), (89.907249450683594, 11298.3974609375), (90.904151916503906, 47738.05078125), (100.87868499755859, 4426.55322265625), (111.04525756835938, 6240.53759765625), (113.96456909179688, 4180.12109375), (120.04466247558594, 4903.10595703125), (130.06565856933594, 45586.8515625), (130.93368530273438, 5743.37255859375), (131.93048095703125, 27588.529296875), (140.05006408691406, 7466.255859375), (142.06607055664062, 4577.27978515625), (144.04466247558594, 24903.08984375), (148.94473266601562, 9784.677734375), (149.94107055664062, 64166.8671875), (156.06912231445312, 9196.568359375), (156.46733093261719, 4620.529296875), (157.07643127441406, 20206.06640625), (158.06056213378906, 110334.25), (162.24813842773438, 5597.42724609375), (168.04541015625, 4996.27783203125), (169.07600402832031, 7767.6748046875), (180.58058166503906, 4517.123046875), (184.90095520019531, 4827.16162109375), (185.07160949707031, 1374117.75), (186.05555725097656, 265240.21875), (186.0743408203125, 66830.625), (187.05935668945312, 6657.60400390625), (212.10832214355469, 4633.6640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_UNEHOSJPIZAAGH-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0132,"d":"1.32E-02"},"UNEHOSJPIZAAGH-UHFFFAOYSA-N",122577,null,null,"No description","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-3-5-14-9(12)7-8(11)10(13)15-6-4-2/h3-4H,1-2,5-7H2","UNEHOSJPIZAAGH-UHFFFAOYSA-N",{"$nulls":6},212.0684735,"diprop-2-en-1-yl 2-oxobutanedioate","InChI=1S/C10H12O5/c1-3-5-14-9(12)7-8(11)10(13)15-6-4-2/h3-4H,1-2,5-7H2","UNEHOSJPIZAAGH-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-3-5-14-9(12)7-8(11)10(13)15-6-4-2/h3-4H,1-2,5-7H2","UNEHOSJPIZAAGH-UHFFFAOYSA-N",0,1,0,230031,"http://pubchem.ncbi.nlm.nih.gov/compound/230031","wikidata","diprop-2-en-1-yl 2-oxobutanedioate///Butanedioic acid, 2-oxo-, 1,4-di-2-propen-1-yl ester///6935-94-0///NSC24276///AC1L5IMS///AC1Q5BY1///CTK2F8854///ZINC1609019///bis(prop-2-enyl) 2-oxobutanedioate///AR-1I6220///NSC-24276///OR328854",null,122577,null,null,"No description","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-3-5-14-9(12)7-8(11)10(13)15-6-4-2/h3-4H,1-2,5-7H2","UNEHOSJPIZAAGH-UHFFFAOYSA-N",{"$nulls":6},212.0684735,"diprop-2-en-1-yl 2-oxobutanedioate","InChI=1S/C10H12O5/c1-3-5-14-9(12)7-8(11)10(13)15-6-4-2/h3-4H,1-2,5-7H2","UNEHOSJPIZAAGH-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-3-5-14-9(12)7-8(11)10(13)15-6-4-2/h3-4H,1-2,5-7H2","UNEHOSJPIZAAGH-UHFFFAOYSA-N",0,1,0,230031,"http://pubchem.ncbi.nlm.nih.gov/compound/230031","wikidata","diprop-2-en-1-yl 2-oxobutanedioate///Butanedioic acid, 2-oxo-, 1,4-di-2-propen-1-yl ester///6935-94-0///NSC24276///AC1L5IMS///AC1Q5BY1///CTK2F8854///ZINC1609019///bis(prop-2-enyl) 2-oxobutanedioate///AR-1I6220///NSC-24276///OR328854",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,4.8260368,12128139,43.33,"('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')","[(52.954193115234375, 3771.425537109375), (75.052482604980469, 4085.89501953125), (80.445228576660156, 4156.78125), (82.66790771484375, 5209.37890625), (84.960670471191406, 4055.864990234375), (88.076675415039062, 18960.443359375), (88.95379638671875, 7480.3876953125), (89.907249450683594, 11298.3974609375), (90.904151916503906, 47738.05078125), (100.87868499755859, 4426.55322265625), (111.04525756835938, 6240.53759765625), (113.96456909179688, 4180.12109375), (120.04466247558594, 4903.10595703125), (130.06565856933594, 45586.8515625), (130.93368530273438, 5743.37255859375), (131.93048095703125, 27588.529296875), (140.05006408691406, 7466.255859375), (142.06607055664062, 4577.27978515625), (144.04466247558594, 24903.08984375), (148.94473266601562, 9784.677734375), (149.94107055664062, 64166.8671875), (156.06912231445312, 9196.568359375), (156.46733093261719, 4620.529296875), (157.07643127441406, 20206.06640625), (158.06056213378906, 110334.25), (162.24813842773438, 5597.42724609375), (168.04541015625, 4996.27783203125), (169.07600402832031, 7767.6748046875), (180.58058166503906, 4517.123046875), (184.90095520019531, 4827.16162109375), (185.07160949707031, 1374117.75), (186.05555725097656, 265240.21875), (186.0743408203125, 66830.625), (187.05935668945312, 6657.60400390625), (212.10832214355469, 4633.6640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MKDUMAXIYMQOCJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.04e-05,"d":"2.04E-05"},"MKDUMAXIYMQOCJ-UHFFFAOYSA-N",74892,"CHEBI:109835","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:109835","A methyl ketone that is acetone in which one of the hydrogens of the methyl group has been replaced by a phenyl group.","C9H10N4O","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C9H10N4O/c1-3-6-14-9-5-4-8-11-10-7(2)13(8)12-9/h3-5H,1,6H2,2H3","MKDUMAXIYMQOCJ-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",190.0854609,"AC1N9OFI","InChI=1S/C9H10N4O/c1-3-6-14-9-5-4-8-11-10-7(2)13(8)12-9/h3-5H,1,6H2,2H3","MKDUMAXIYMQOCJ-UHFFFAOYSA-N","InChI=1S/C9H10N4O/c1-3-6-14-9-5-4-8-11-10-7(2)13(8)12-9/h3-5H,1,6H2,2H3","MKDUMAXIYMQOCJ-UHFFFAOYSA-N",0,1,0,4413840,"http://pubchem.ncbi.nlm.nih.gov/compound/4413840","chebi","AC1N9OFI///MLS000700034///CHEMBL1322909///HMS2602H11///ZINC4438539///SMR000226796///6-(allyloxy)-3-methyl[1,2,4]triazolo[4,3-b]pyridazine///3-methyl-6-prop-2-enoxy-[1,2,4]triazolo[4,3-b]pyridazine",null,74892,"CHEBI:109835","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:109835","A methyl ketone that is acetone in which one of the hydrogens of the methyl group has been replaced by a phenyl group.","C9H10N4O","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C9H10N4O/c1-3-6-14-9-5-4-8-11-10-7(2)13(8)12-9/h3-5H,1,6H2,2H3","MKDUMAXIYMQOCJ-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",190.0854609,"AC1N9OFI","InChI=1S/C9H10N4O/c1-3-6-14-9-5-4-8-11-10-7(2)13(8)12-9/h3-5H,1,6H2,2H3","MKDUMAXIYMQOCJ-UHFFFAOYSA-N","InChI=1S/C9H10N4O/c1-3-6-14-9-5-4-8-11-10-7(2)13(8)12-9/h3-5H,1,6H2,2H3","MKDUMAXIYMQOCJ-UHFFFAOYSA-N",0,1,0,4413840,"http://pubchem.ncbi.nlm.nih.gov/compound/4413840","chebi","AC1N9OFI///MLS000700034///CHEMBL1322909///HMS2602H11///ZINC4438539///SMR000226796///6-(allyloxy)-3-methyl[1,2,4]triazolo[4,3-b]pyridazine///3-methyl-6-prop-2-enoxy-[1,2,4]triazolo[4,3-b]pyridazine",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
[213,6.2108252,2297478.75,43.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.039703369140625, 1876.0693359375), (55.055309295654297, 2735.610595703125), (56.735843658447266, 1816.7840576171875), (60.958553314208984, 1818.1336669921875), (61.549625396728516, 1658.3372802734375), (65.039756774902344, 1680.888916015625), (67.046638488769531, 1934.91845703125), (67.08489990234375, 1853.2596435546875), (70.066047668457031, 3375.9345703125), (70.207183837890625, 1906.145263671875), (84.955604553222656, 2031.9912109375), (84.96063232421875, 8682.64453125), (85.877815246582031, 1853.9552001953125), (88.076553344726562, 20686.744140625), (88.953758239746094, 13954.671875), (89.907188415527344, 27724.83203125), (90.904190063476562, 47551.21484375), (94.676826477050781, 2556.785888671875), (106.96381378173828, 3245.90576171875), (108.91466522216797, 2464.208251953125), (111.04520416259766, 2521.865478515625), (114.05588531494141, 2214.967041015625), (118.06557464599609, 3134.6123046875), (120.04512786865234, 4168.59912109375), (125.96468353271484, 2218.71875), (130.06553649902344, 18373.796875), (130.93351745605469, 9118.5205078125), (131.93025207519531, 21087.681640625), (143.06013488769531, 2496.2666015625), (144.0447998046875, 3451.2041015625), (148.03453063964844, 2119.150146484375), (148.944091796875, 24857.53125), (149.94093322753906, 63587.5546875), (157.07704162597656, 3975.033447265625), (158.06059265136719, 35289.57421875), (163.84754943847656, 1864.1064453125), (169.07696533203125, 3715.12744140625), (172.9569091796875, 3316.2890625), (177.44183349609375, 1897.6864013671875), (185.07167053222656, 456793.09375), (185.95042419433594, 2297.94775390625), (186.05567932128906, 86779.2109375), (186.07449340820312, 19758.646484375), (187.05838012695312, 2668.096435546875), (193.95118713378906, 2151.44873046875), (198.45382690429688, 2140.60595703125), (212.10804748535156, 2442.35400390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QZPMJUUYIRZJKD-ZCFIWIBFSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":9.68E-4,"d":"9.68E-04"},"QZPMJUUYIRZJKD-ZCFIWIBFSA-N",190842,"CHEBI:45389","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45389","No description","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-6(11)8-3-4-9(15-8)7(12)2-5-10(13)14/h3-4,6,11H,2,5H2,1H3,(H,13,14)/t6-/m1/s1","QZPMJUUYIRZJKD-ZCFIWIBFSA-N",{"$nulls":6},212.0684735,"Untitled","InChI=1S/C10H12O5/c1-6(11)8-3-4-9(15-8)7(12)2-5-10(13)14/h3-4,6,11H,2,5H2,1H3,(H,13,14)","QZPMJUUYIRZJKD-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-6(11)8-3-4-9(15-8)7(12)2-5-10(13)14/h3-4,6,11H,2,5H2,1H3,(H,13,14)/t6-/m1/s1","QZPMJUUYIRZJKD-ZCFIWIBFSA-N",0,0,0,114705,"http://pubchem.ncbi.nlm.nih.gov/compound/114705","chebi","(R)-Styrene oxide///R-Phenyloxirane///(R)-Phenyloxirane///(R)-(+)-Styrene oxide///20780-53-4///R-STYRENE OXIDE///(R)-(Epoxyethyl)benzene///(R)-2-phenyloxirane///(R)-Phenylethylene oxide///(2R)-2-phenyloxirane///Benzene, (epoxyethyl)-, (R)-///(R)-1,2-Epoxyethylbenzene///Oxirane, phenyl-, (2R)-///CCRIS 4093///CHEBI:45389///AWMVMTVKBNGEAK-QMMMGPOBSA-N///(R)-Styreneoxide///RSO///(R)-2-PHENYL-OXIRANE///2-Phenyloxirane #///PubChem5831///AC1L3FTN///(R)-(+)-Phenyloxirane///R)-(+)-Styrene Oxide///UNII-0HB27D5MRW///AC1Q70HK///0HB27D5MRW///MLS001066357///540099_ALDRICH///SCHEMBL1943997///CHEMBL1235743///78880_FLUKA///CTK3J3541///HMS2231G06///ZINC901251///ACT02372///ANW-24218///AR-1L3136///CP-525///OR5172///ZINC00901251///AKOS015900618///DB04499///RP08771///AK-79212///CJ-04533///HE000378///HE116174///KB-63306///LS-30064///LS-30065///SMR000471848///ZB015256///ST2408153///TL8001717///S0516///J-502525///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-QMMMGPOBSA-N",null,190842,"CHEBI:45389","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45389","No description","C10H12O5",{"$nulls":3},"InChI=1S/C10H12O5/c1-6(11)8-3-4-9(15-8)7(12)2-5-10(13)14/h3-4,6,11H,2,5H2,1H3,(H,13,14)/t6-/m1/s1","QZPMJUUYIRZJKD-ZCFIWIBFSA-N",{"$nulls":6},212.0684735,"Untitled","InChI=1S/C10H12O5/c1-6(11)8-3-4-9(15-8)7(12)2-5-10(13)14/h3-4,6,11H,2,5H2,1H3,(H,13,14)","QZPMJUUYIRZJKD-UHFFFAOYSA-N","InChI=1S/C10H12O5/c1-6(11)8-3-4-9(15-8)7(12)2-5-10(13)14/h3-4,6,11H,2,5H2,1H3,(H,13,14)/t6-/m1/s1","QZPMJUUYIRZJKD-ZCFIWIBFSA-N",0,0,0,114705,"http://pubchem.ncbi.nlm.nih.gov/compound/114705","chebi","(R)-Styrene oxide///R-Phenyloxirane///(R)-Phenyloxirane///(R)-(+)-Styrene oxide///20780-53-4///R-STYRENE OXIDE///(R)-(Epoxyethyl)benzene///(R)-2-phenyloxirane///(R)-Phenylethylene oxide///(2R)-2-phenyloxirane///Benzene, (epoxyethyl)-, (R)-///(R)-1,2-Epoxyethylbenzene///Oxirane, phenyl-, (2R)-///CCRIS 4093///CHEBI:45389///AWMVMTVKBNGEAK-QMMMGPOBSA-N///(R)-Styreneoxide///RSO///(R)-2-PHENYL-OXIRANE///2-Phenyloxirane #///PubChem5831///AC1L3FTN///(R)-(+)-Phenyloxirane///R)-(+)-Styrene Oxide///UNII-0HB27D5MRW///AC1Q70HK///0HB27D5MRW///MLS001066357///540099_ALDRICH///SCHEMBL1943997///CHEMBL1235743///78880_FLUKA///CTK3J3541///HMS2231G06///ZINC901251///ACT02372///ANW-24218///AR-1L3136///CP-525///OR5172///ZINC00901251///AKOS015900618///DB04499///RP08771///AK-79212///CJ-04533///HE000378///HE116174///KB-63306///LS-30064///LS-30065///SMR000471848///ZB015256///ST2408153///TL8001717///S0516///J-502525///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-QMMMGPOBSA-N",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
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(158.06059265136719, 35289.57421875), (163.84754943847656, 1864.1064453125), (169.07696533203125, 3715.12744140625), (172.9569091796875, 3316.2890625), (177.44183349609375, 1897.6864013671875), (185.07167053222656, 456793.09375), (185.95042419433594, 2297.94775390625), (186.05567932128906, 86779.2109375), (186.07449340820312, 19758.646484375), (187.05838012695312, 2668.096435546875), (193.95118713378906, 2151.44873046875), (198.45382690429688, 2140.60595703125), (212.10804748535156, 2442.35400390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SFNPDDSJBGRXLW-UITAMQMPSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.000429,"d":"4.29E-04"},"SFNPDDSJBGRXLW-UITAMQMPSA-N",112701,"CHEBI:38465","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38465","No description","C7H14N2O2S","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-","SFNPDDSJBGRXLW-UITAMQMPSA-N",null,"C18645","http://www.genome.jp/dbget-bin/www_bget?C18645",null,null,"PURINE",190.0775987,"Butocarboxime","InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)","SFNPDDSJBGRXLW-UHFFFAOYSA-N","InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-","SFNPDDSJBGRXLW-UITAMQMPSA-N",0,1,0,5368008,"http://pubchem.ncbi.nlm.nih.gov/compound/5368008","chebi","Butocarboxime///Afiline///BUTOCARBOXIM///3-(Methylthio)-2-butanone O-(methylcarbamoyl)oxime///3-(Methylthio)-2-butanone O-((methylamino)carbonyl)oxime///N-(methylcarbamoyloxy)-3-(methylsulfanyl)butan-2-imine///(2E)-2-(([(Methylamino)carbonyl]oxy)imino)-3-(methylsulfanyl)butane///Drawin 755///Butocarboxim [German]///Butocarboxim [BSI:ISO]///Butocarboxime [ISO-French]///HSDB 6580///EINECS 252-139-3///CO 755///BRN 2087348///3-(Methylthio)butanone O-methylcarbamoyloxime///AC1NSQC3///2-Butanone, 3-(methylthio)-, O-(N-methylcarbamoyl)oxime///2-Methylthio-O-(N-methylcarbamoyl)-butanonoxim-3 [German]///3-(Methylthio)-O-((methylamino)carbonyl)oxime-2-butanone///SCHEMBL119870///CHEBI:38465///34681-10-2///LS-46842///[(Z)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate",null,112701,"CHEBI:38465","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38465","No description","C7H14N2O2S","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-","SFNPDDSJBGRXLW-UITAMQMPSA-N",null,"C18645","http://www.genome.jp/dbget-bin/www_bget?C18645",null,null,"PURINE",190.0775987,"Butocarboxime","InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)","SFNPDDSJBGRXLW-UHFFFAOYSA-N","InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-","SFNPDDSJBGRXLW-UITAMQMPSA-N",0,1,0,5368008,"http://pubchem.ncbi.nlm.nih.gov/compound/5368008","chebi","Butocarboxime///Afiline///BUTOCARBOXIM///3-(Methylthio)-2-butanone O-(methylcarbamoyl)oxime///3-(Methylthio)-2-butanone O-((methylamino)carbonyl)oxime///N-(methylcarbamoyloxy)-3-(methylsulfanyl)butan-2-imine///(2E)-2-(([(Methylamino)carbonyl]oxy)imino)-3-(methylsulfanyl)butane///Drawin 755///Butocarboxim [German]///Butocarboxim [BSI:ISO]///Butocarboxime [ISO-French]///HSDB 6580///EINECS 252-139-3///CO 755///BRN 2087348///3-(Methylthio)butanone O-methylcarbamoyloxime///AC1NSQC3///2-Butanone, 3-(methylthio)-, O-(N-methylcarbamoyl)oxime///2-Methylthio-O-(N-methylcarbamoyl)-butanonoxim-3 [German]///3-(Methylthio)-O-((methylamino)carbonyl)oxime-2-butanone///SCHEMBL119870///CHEBI:38465///34681-10-2///LS-46842///[(Z)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate",null,5941,"AN2","WaterND",-25078.98535,6137.394176,-4.086259516,0.0064564,"213.0774@2.93",0.046705337,2.93]
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2-position.","C10H16N2O5","HMDB28827","http://www.hmdb.ca/metabolites/HMDB28827",null,"InChI=1S/C10H16N2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,13,14)(H,16,17)","YBTCBQBIJKGSJP-UHFFFAOYSA-N",{"$nulls":5},"THREOSE",244.1059216,"glutamylproline","InChI=1S/C10H16N2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,13,14)(H,16,17)","YBTCBQBIJKGSJP-UHFFFAOYSA-N","InChI=1S/C10H16N2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,13,14)(H,16,17)","YBTCBQBIJKGSJP-UHFFFAOYSA-N",0,1,0,14647617,"http://pubchem.ncbi.nlm.nih.gov/compound/14647617","hmdb","glutamylproline///Glu-Pro///SCHEMBL10779361///YBTCBQBIJKGSJP-UHFFFAOYSA-N///AKOS014220317",null,145924,"CHEBI:27434","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27434","A tolualdehyde compound with the methyl substituent at the 2-position.","C10H16N2O5","HMDB28827","http://www.hmdb.ca/metabolites/HMDB28827",null,"InChI=1S/C10H16N2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,13,14)(H,16,17)","YBTCBQBIJKGSJP-UHFFFAOYSA-N",{"$nulls":5},"THREOSE",244.1059216,"glutamylproline","InChI=1S/C10H16N2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,13,14)(H,16,17)","YBTCBQBIJKGSJP-UHFFFAOYSA-N","InChI=1S/C10H16N2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,13,14)(H,16,17)","YBTCBQBIJKGSJP-UHFFFAOYSA-N",0,1,0,14647617,"http://pubchem.ncbi.nlm.nih.gov/compound/14647617","hmdb","glutamylproline///Glu-Pro///SCHEMBL10779361///YBTCBQBIJKGSJP-UHFFFAOYSA-N///AKOS014220317",null,3560,"AN2","WaterND",-194516.8379,75934.89041,-2.561626637,0.042814811,"245.1184@6.38",0.14709108,6.38]
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(141.06997680664062, 17280.669921875), (142.0662841796875, 9327.318359375), (142.07801818847656, 45719.55859375), (143.07347106933594, 155187.46875), (143.0845947265625, 22625.73046875), (144.08091735839844, 7920617.5), (145.06523132324219, 30334.181640625), (145.08433532714844, 299996.03125), (146.05989074707031, 13199.759765625), (149.48915100097656, 7038.17529296875), (152.06214904785156, 11607.251953125), (155.06053161621094, 32510.318359375), (155.08558654785156, 30739.90625), (157.07551574707031, 8028.34912109375), (157.10003662109375, 24128.517578125), (158.06051635742188, 17416.900390625), (158.09674072265625, 12434.72265625), (161.10784912109375, 72645.96875), (165.070068359375, 15907.255859375), (166.07791137695312, 32209.271484375), (167.08561706542969, 31024.146484375), (168.08049011230469, 8283.6416015625), (168.093505859375, 46730.76171875), (175.03997802734375, 7994.4765625), (181.10163879394531, 18501.96875), (183.11721801757812, 18791.15234375), (185.07208251953125, 63458.3671875), (185.09620666503906, 119973.1875), (186.07530212402344, 21892.408203125), (186.09095764160156, 163700.59375), (186.12803649902344, 85917.734375), (187.09506225585938, 10102.1650390625), (198.0081787109375, 15065.3876953125), (199.11222839355469, 33667.13671875), (203.11813354492188, 903216.1875), (204.12153625488281, 38284.265625), (227.10638427734375, 54072.82421875), (244.10783386230469, 17182.37109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPUKDXXFDDZOKR-NSHDSACASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.00295,"d":"2.95E-03"},"NPUKDXXFDDZOKR-NSHDSACASA-N",82829,"CHEBI:95268","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:95268","A hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine.","C14H16N2O2",{"$nulls":3},"InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m0/s1","NPUKDXXFDDZOKR-NSHDSACASA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105",null,null,"CPD0-1378",244.1211778,"S(-)-Etomidate","InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3","NPUKDXXFDDZOKR-UHFFFAOYSA-N","InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m0/s1","NPUKDXXFDDZOKR-NSHDSACASA-N",0,1,0,6338045,"http://pubchem.ncbi.nlm.nih.gov/compound/6338045","chebi","S(-)-Etomidate///Etomidate///CHEMBL279678///1H-Imidazole-5-carboxylic acid, 1-[(1S)-1-phenylethyl]-, ethyl ester///NCGC00016817-01///(?)-Etomidate///CAS-33125-97-2///S-ETOMIDATE///AC1O3UGO///Prestwick3_001041///SCHEMBL39486///BSPBio_000962///MLS002154118///BPBio1_001060///CTK1F4139///HMS2098A04///HMS2234K12///BDBM50125937///ZINC17364045///CCG-221041///NCGC00016817-02///HE214131///SMR001233425///AB00514014///ethyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate///3-((S)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester///56649-47-9",null,82829,"CHEBI:95268","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:95268","A hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine.","C14H16N2O2",{"$nulls":3},"InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m0/s1","NPUKDXXFDDZOKR-NSHDSACASA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105",null,null,"CPD0-1378",244.1211778,"S(-)-Etomidate","InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3","NPUKDXXFDDZOKR-UHFFFAOYSA-N","InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m0/s1","NPUKDXXFDDZOKR-NSHDSACASA-N",0,1,0,6338045,"http://pubchem.ncbi.nlm.nih.gov/compound/6338045","chebi","S(-)-Etomidate///Etomidate///CHEMBL279678///1H-Imidazole-5-carboxylic acid, 1-[(1S)-1-phenylethyl]-, ethyl ester///NCGC00016817-01///(?)-Etomidate///CAS-33125-97-2///S-ETOMIDATE///AC1O3UGO///Prestwick3_001041///SCHEMBL39486///BSPBio_000962///MLS002154118///BPBio1_001060///CTK1F4139///HMS2098A04///HMS2234K12///BDBM50125937///ZINC17364045///CCG-221041///NCGC00016817-02///HE214131///SMR001233425///AB00514014///ethyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate///3-((S)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester///56649-47-9",null,3560,"AN2","WaterND",-194516.8379,75934.89041,-2.561626637,0.042814811,"245.1184@6.38",0.14709108,6.38]
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7572.14013671875), (137.02438354492188, 3810.15234375), (140.05026245117188, 6278.06640625), (142.06520080566406, 5304.69140625), (144.08058166503906, 29091.171875), (146.06053161621094, 23295.955078125), (150.05531311035156, 4317.9833984375), (167.06080627441406, 8878.2890625), (169.01971435546875, 14351.3505859375), (184.04365539550781, 6938.416015625), (185.07107543945312, 5303.68798828125), (186.09202575683594, 6636.462890625), (191.08627319335938, 6162.28759765625), (202.05281066894531, 7116.01904296875), (203.0726318359375, 4864.51220703125), (204.08219909667969, 5346.384765625), (205.06114196777344, 30640.267578125), (206.08494567871094, 4976.32470703125), (216.08189392089844, 16128.2060546875), (217.08908081054688, 710251.4375), (218.09678649902344, 1114910.0), (219.10092163085938, 63247.8046875), (226.05291748046875, 3843.0498046875), (228.08111572265625, 19136.18359375), (230.08451843261719, 19719.140625), (243.09219360351562, 220175.25), (243.89970397949219, 4284.037109375), (244.09947204589844, 149624.890625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LQQPRBZJTPLMFL-UWVGGRQHSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0413,"d":"4.13E-02"},"LQQPRBZJTPLMFL-UWVGGRQHSA-N",197861,"CHEBI:507393///CHEBI:15891///CHEBI:32970","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:507393///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15891///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32970","No description","C11H16O6","HMDB38997","http://www.hmdb.ca/metabolites/HMDB38997",null,"InChI=1S/C11H16O6/c1-7(12)16-4-3-9(13)10-5-8(15-2)6-11(14)17-10/h6,9-10,13H,3-5H2,1-2H3/t9-,10-/m0/s1","LQQPRBZJTPLMFL-UWVGGRQHSA-N",null,"C00245","http://www.genome.jp/dbget-bin/www_bget?C00245","LMFA05000672","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000672","TAURINE",244.0946882,"Untitled","InChI=1S/C11H16O6/c1-7(12)16-4-3-9(13)10-5-8(15-2)6-11(14)17-10/h6,9-10,13H,3-5H2,1-2H3","LQQPRBZJTPLMFL-UHFFFAOYSA-N","InChI=1S/C11H16O6/c1-7(12)16-4-3-9(13)10-5-8(15-2)6-11(14)17-10/h6,9-10,13H,3-5H2,1-2H3/t9-,10-/m0/s1","LQQPRBZJTPLMFL-UWVGGRQHSA-N",0,0,0,15503524,"http://pubchem.ncbi.nlm.nih.gov/compound/15503524","lipidmaps///hmdb","7-Octene-3,5-diyn-1-ol///114020-45-0///Lentialexin///ACMC-20mjk1///7-Octene-3,5-diyne-1-ol///oct-7-en-3,5-diyn-1-ol///SCHEMBL10616584///CTK0I1015",null,197861,"CHEBI:507393///CHEBI:15891///CHEBI:32970","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:507393///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15891///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32970","No description","C11H16O6","HMDB38997","http://www.hmdb.ca/metabolites/HMDB38997",null,"InChI=1S/C11H16O6/c1-7(12)16-4-3-9(13)10-5-8(15-2)6-11(14)17-10/h6,9-10,13H,3-5H2,1-2H3/t9-,10-/m0/s1","LQQPRBZJTPLMFL-UWVGGRQHSA-N",null,"C00245","http://www.genome.jp/dbget-bin/www_bget?C00245","LMFA05000672","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA05000672","TAURINE",244.0946882,"Untitled","InChI=1S/C11H16O6/c1-7(12)16-4-3-9(13)10-5-8(15-2)6-11(14)17-10/h6,9-10,13H,3-5H2,1-2H3","LQQPRBZJTPLMFL-UHFFFAOYSA-N","InChI=1S/C11H16O6/c1-7(12)16-4-3-9(13)10-5-8(15-2)6-11(14)17-10/h6,9-10,13H,3-5H2,1-2H3/t9-,10-/m0/s1","LQQPRBZJTPLMFL-UWVGGRQHSA-N",0,0,0,15503524,"http://pubchem.ncbi.nlm.nih.gov/compound/15503524","lipidmaps///hmdb","7-Octene-3,5-diyn-1-ol///114020-45-0///Lentialexin///ACMC-20mjk1///7-Octene-3,5-diyne-1-ol///oct-7-en-3,5-diyn-1-ol///SCHEMBL10616584///CTK0I1015",null,3560,"AN2","WaterND",-194516.8379,75934.89041,-2.561626637,0.042814811,"245.1184@6.38",0.14709108,6.38]
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I///oleanolic acid 3-O-beta-D-glucosiduronic acid///AC1L41WP///CHEMBL446866///184358RYCU///CA003051///CA006394///CA006395///Oleanolic acid 3-O-beta-D-glucuronopyranoside///C08964///Olean-12-en-28-oic acid, 3beta-(beta-D-glucopyranuronosyloxy)-///b-D-Glucopyranosiduronic acid, (3b)-17-carboxy-28-norolean-12-en-3-yl///Glucopyranosiduronic acid, 3beta-hydroxyolean-12-en-28-oic acid, beta-D-///B-D-GLUCOPYRANOSIDURONIC ACID,(3B)-17-CARBOXY-28-NOROLEAN-12-EN-3-YL///beta-D-Glucopyranosiduronic acid, (3beta)-17-carboxy-28-norolean-12-en-3-yl///(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid///108322-31-2///412353-21-0",null,51402,"CHEBI:37658","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37658","No description","C36H56O9",{"$nulls":3},"InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1","IUCHKMAZAWJNBJ-RCYXVVTDSA-N",null,"C08964","http://www.genome.jp/dbget-bin/www_bget?C08964",null,null,"CPD-9460",632.3924334,"Silphioside F","InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)","IUCHKMAZAWJNBJ-UHFFFAOYSA-N","InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1","IUCHKMAZAWJNBJ-RCYXVVTDSA-N",0,1,0,176079,"http://pubchem.ncbi.nlm.nih.gov/compound/176079","chebi///metacyc","Silphioside F///Momordin Ib///Calenduloside E///Glycoside St-E///Polysciasaponin P7///Oleanolic acid 3-O-glucuronide///UNII-184358RYCU///3-O-(beta-D-Glucopyranuronosyl)oleanolic acid///CHEBI:37658///Oleanolic acid 3-O-monoglucuronide///26020-14-4///Oleanoic acid 3-O-glucuronide///28-hydroxy-28-oxoolean-12-en-3beta-yl beta-D-glucopyranosiduronic acid///Saponin I///oleanolic acid 3-O-beta-D-glucosiduronic acid///AC1L41WP///CHEMBL446866///184358RYCU///CA003051///CA006394///CA006395///Oleanolic acid 3-O-beta-D-glucuronopyranoside///C08964///Olean-12-en-28-oic acid, 3beta-(beta-D-glucopyranuronosyloxy)-///b-D-Glucopyranosiduronic acid, (3b)-17-carboxy-28-norolean-12-en-3-yl///Glucopyranosiduronic acid, 3beta-hydroxyolean-12-en-28-oic acid, beta-D-///B-D-GLUCOPYRANOSIDURONIC ACID,(3B)-17-CARBOXY-28-NOROLEAN-12-EN-3-YL///beta-D-Glucopyranosiduronic acid, (3beta)-17-carboxy-28-norolean-12-en-3-yl///(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid///108322-31-2///412353-21-0",null,2701,"AN2","WaterND",-681904.5367,194295.6338,-3.509623573,0.012677207,"633.1763@4.26",0.069878015,4.26]
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(111.04465484619141, 12245.263671875), (111.96890258789062, 23432.283203125), (115.52083587646484, 7624.6083984375), (115.96455383300781, 13555.7470703125), (117.09136199951172, 3449.712646484375), (118.02864837646484, 66064.515625), (118.03561401367188, 2861.12548828125), (121.02895355224609, 14248.3623046875), (124.04000854492188, 39094.50390625), (124.07599639892578, 2674.039794921875), (125.00288391113281, 2252.387451171875), (125.06034851074219, 14138.3134765625), (126.05545806884766, 99178.890625), (127.03260803222656, 4543.814453125), (127.04051971435547, 2713.502197265625), (128.01963806152344, 16837.560546875), (129.02059936523438, 7882.99560546875), (129.53628540039062, 10727.7998046875), (129.97929382324219, 10349.6767578125), (130.01681518554688, 2366.6357421875), (131.74044799804688, 2377.56787109375), (133.97523498535156, 4706.7255859375), (134.06053161621094, 16952.767578125), (134.0970458984375, 20752.404296875), (135.04443359375, 61412.98828125), (135.102294921875, 2021.34130859375), (136.07568359375, 2676.49560546875), (137.51528930664062, 3577.4130859375), (138.05538940429688, 16221.400390625), (138.98033142089844, 3911.3173828125), (146.03012084960938, 2663.572265625), (146.20065307617188, 2003.9781494140625), (151.02706909179688, 18868.720703125), (151.03787231445312, 2183.54931640625), (151.07510375976562, 2396.759521484375), (151.93968200683594, 2707.014892578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BQEPLNUEGNSUTM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.065664523,"BQEPLNUEGNSUTM-UHFFFAOYSA-N",11280,"CHEBI:57583///CHEBI:15953","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57583///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15953","Conjugate base of 6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid.///A cyclohexadienecarboxylic acid having the C2C double bonds at the 1- and 3-positions, the carboxy group at the 1-position, an oxo group at the 5-position and an imino group at the 6-position.","C7H5NO3","HMDB02601","http://www.hmdb.ca/metabolites/HMDB02601",null,"InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)","BQEPLNUEGNSUTM-UHFFFAOYSA-N",null,"C04584","http://www.genome.jp/dbget-bin/www_bget?C04584","LMFA01050400","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050400","CPD-386",151.026943,"6-imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid","InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)","BQEPLNUEGNSUTM-UHFFFAOYSA-N","InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)","BQEPLNUEGNSUTM-UHFFFAOYSA-N",0,1,0,440394,"http://pubchem.ncbi.nlm.nih.gov/compound/440394","chebi///metacyc","6-imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid///6-Imino-5-oxocyclohexa-1,3-dienecarboxylate///C04584///SCHEMBL8640109///CHEBI:15953///AC1L9990///6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid",null,11280,"CHEBI:57583///CHEBI:15953","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57583///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15953","Conjugate base of 6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid.///A cyclohexadienecarboxylic acid having the C2C double bonds at the 1- and 3-positions, the carboxy group at the 1-position, an oxo group at the 5-position and an imino group at the 6-position.","C7H5NO3","HMDB02601","http://www.hmdb.ca/metabolites/HMDB02601",null,"InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)","BQEPLNUEGNSUTM-UHFFFAOYSA-N",null,"C04584","http://www.genome.jp/dbget-bin/www_bget?C04584","LMFA01050400","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050400","CPD-386",151.026943,"6-imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid","InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)","BQEPLNUEGNSUTM-UHFFFAOYSA-N","InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)","BQEPLNUEGNSUTM-UHFFFAOYSA-N",0,1,0,440394,"http://pubchem.ncbi.nlm.nih.gov/compound/440394","chebi///metacyc","6-imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid///6-Imino-5-oxocyclohexa-1,3-dienecarboxylate///C04584///SCHEMBL8640109///CHEBI:15953///AC1L9990///6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid",null,3875,"AN2","WaterND",-360858.4844,138482.0719,-2.605813731,0.040346315,"152.0355@2.87",0.14099736,2.87]
[152,1.8249473,2294530,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.940109252929688, 22855.775390625), (54.120136260986328, 1620.9564208984375), (57.034523010253906, 1850.949462890625), (59.050003051757812, 11519.21484375), (61.764564514160156, 1635.567626953125), (62.5635986328125, 1764.6922607421875), (65.039421081542969, 2906.492431640625), 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19456.357421875), (124.03981781005859, 42094.59765625), (125.00300598144531, 51326.3125), (125.06021881103516, 10236.65234375), (126.05507659912109, 2252.60205078125), (127.03934478759766, 3989.050537109375), (133.69660949707031, 1857.1224365234375), (133.92791748046875, 3132.271484375), (133.95025634765625, 36745.30078125), (134.06028747558594, 10222.2021484375), (135.04421997070312, 2403.9931640625), (143.5150146484375, 2495.72802734375), (151.02653503417969, 6198.89404296875), (151.07504272460938, 2912.994873046875), (151.93972778320312, 10089.1416015625), (151.96099853515625, 31458.365234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ODHCTXKNWHHXJC-VKHMYHEASA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.261638E-3,"ODHCTXKNWHHXJC-VKHMYHEASA-N",86122,"CHEBI:18183///CHEBI:58402","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18183///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58402","Conjugate base of 5-oxo-L-proline.///An optically active form of 5-oxoproline having L-configuration.","C5H7NO3","HMDB00267","http://www.hmdb.ca/metabolites/HMDB00267",null,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1","ODHCTXKNWHHXJC-VKHMYHEASA-N",null,"C01879","http://www.genome.jp/dbget-bin/www_bget?C01879","LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397","5-OXOPROLINE",129.0425931,"L-Pyroglutamic acid","InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)","ODHCTXKNWHHXJC-UHFFFAOYSA-N","InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1","ODHCTXKNWHHXJC-VKHMYHEASA-N",0,1,0,7405,"http://pubchem.ncbi.nlm.nih.gov/compound/7405","chebi///metacyc///hmdb","L-Pyroglutamic acid///Pyroglutamic acid///98-79-3///Pidolic acid///5-oxo-L-proline///(S)-5-Oxopyrrolidine-2-carboxylic Acid///Pyrrolidonecarboxylic acid///(S)-(-)-2-Pyrrolidone-5-carboxylic acid///H-Pyr-OH///L-5-Oxoproline///5-OXOPROLINE///GLUTIMIC ACID///L-Proline, 5-oxo-///Pyroglutamate///(2S)-5-oxopyrrolidine-2-carboxylic acid///5-Carboxy-2-pyrrolidinone///Proline, 5-oxo-///(S)-PYROGLUTAMIC ACID///L-5-Carboxy-2-pyrrolidinone///pyroglu///L-5-Oxo-2-pyrrolidinecarboxylic acid///Pidolidone///(-)-2-Pyrrolidone-5-carboxylic acid///Pidolate///L-GLUTIMINIC ACID///(S)-5-Oxo-2-pyrrolidinecarboxylic acid///2-Pyrrolidinone-5-carboxylic acid///5-Pyrrolidinone-2-carboxylic acid///2-L-Pyrrolidone-5-carboxylic acid///L-Pyroglutamicacid///5-L-Oxoproline///AJIDEW A-100///OXOPROLINE///GLUTIMINIC ACID///5-Pyrrolidone-2-carboxylic acid///L-2-PYRROLIDONE-5-CARBOXYLIC ACID///L-GLUTIMIC ACID///Proline, 5-oxo-, L-///NSC 143034///2-Pyrrolidone-5-carboxylate///UNII-SZB83O1W42///L-Glutamic acid gamma-lactam///(5S)-2-Oxopyrrolidine-5-carboxylic acid///Acide pidolique [INN-French]///Acido pidolico [INN-Spanish]///Acidum pidolicum [INN-Latin]///CHEBI:18183///NSC9966///ODHCTXKNWHHXJC-VKHMYHEASA-N///PYRROLIDINONECARBOXYLIC ACID",null,86122,"CHEBI:18183///CHEBI:58402","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18183///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58402","Conjugate base of 5-oxo-L-proline.///An optically active form of 5-oxoproline having L-configuration.","C5H7NO3","HMDB00267","http://www.hmdb.ca/metabolites/HMDB00267",null,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1","ODHCTXKNWHHXJC-VKHMYHEASA-N",null,"C01879","http://www.genome.jp/dbget-bin/www_bget?C01879","LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397","5-OXOPROLINE",129.0425931,"L-Pyroglutamic acid","InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)","ODHCTXKNWHHXJC-UHFFFAOYSA-N","InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1","ODHCTXKNWHHXJC-VKHMYHEASA-N",0,1,0,7405,"http://pubchem.ncbi.nlm.nih.gov/compound/7405","chebi///metacyc///hmdb","L-Pyroglutamic acid///Pyroglutamic acid///98-79-3///Pidolic acid///5-oxo-L-proline///(S)-5-Oxopyrrolidine-2-carboxylic Acid///Pyrrolidonecarboxylic acid///(S)-(-)-2-Pyrrolidone-5-carboxylic acid///H-Pyr-OH///L-5-Oxoproline///5-OXOPROLINE///GLUTIMIC ACID///L-Proline, 5-oxo-///Pyroglutamate///(2S)-5-oxopyrrolidine-2-carboxylic acid///5-Carboxy-2-pyrrolidinone///Proline, 5-oxo-///(S)-PYROGLUTAMIC ACID///L-5-Carboxy-2-pyrrolidinone///pyroglu///L-5-Oxo-2-pyrrolidinecarboxylic acid///Pidolidone///(-)-2-Pyrrolidone-5-carboxylic acid///Pidolate///L-GLUTIMINIC ACID///(S)-5-Oxo-2-pyrrolidinecarboxylic acid///2-Pyrrolidinone-5-carboxylic acid///5-Pyrrolidinone-2-carboxylic acid///2-L-Pyrrolidone-5-carboxylic acid///L-Pyroglutamicacid///5-L-Oxoproline///AJIDEW A-100///OXOPROLINE///GLUTIMINIC ACID///5-Pyrrolidone-2-carboxylic acid///L-2-PYRROLIDONE-5-CARBOXYLIC ACID///L-GLUTIMIC ACID///Proline, 5-oxo-, L-///NSC 143034///2-Pyrrolidone-5-carboxylate///UNII-SZB83O1W42///L-Glutamic acid gamma-lactam///(5S)-2-Oxopyrrolidine-5-carboxylic acid///Acide pidolique [INN-French]///Acido pidolico [INN-Spanish]///Acidum pidolicum [INN-Latin]///CHEBI:18183///NSC9966///ODHCTXKNWHHXJC-VKHMYHEASA-N///PYRROLIDINONECARBOXYLIC ACID",null,3875,"AN2","WaterND",-360858.4844,138482.0719,-2.605813731,0.040346315,"152.0355@2.87",0.14099736,2.87]
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2497.94873046875), (217.19525146484375, 33755.46484375), (225.22174072265625, 17214.822265625), (235.20608520507812, 20110.87109375), (253.21665954589844, 8353.01953125), (271.18331909179688, 17208.119140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ADOQXSHFCSUOKO-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":0.0432,"d":"4.32E-02"},"ADOQXSHFCSUOKO-UHFFFAOYSA-N",1502,"CHEBI:51873","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51873","A member of the class of  phenols that is  styrene carrying a hydroxy substituent at position 4.","C16H30O3","HMDB04072","http://www.hmdb.ca/metabolites/HMDB04072",null,"InChI=1S/C16H30O3/c1-14(2)10-9-12-15(17)11-7-5-3-4-6-8-13-16(18)19/h14H,3-13H2,1-2H3,(H,18,19)","ADOQXSHFCSUOKO-UHFFFAOYSA-N",null,"C05627","http://www.genome.jp/dbget-bin/www_bget?C05627","LMFA01060101","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060101","CPD-1075",270.2194948,"10-oxo-14-methyl-pentadecanoic acid","InChI=1S/C16H30O3/c1-14(2)10-9-12-15(17)11-7-5-3-4-6-8-13-16(18)19/h14H,3-13H2,1-2H3,(H,18,19)","ADOQXSHFCSUOKO-UHFFFAOYSA-N","InChI=1S/C16H30O3/c1-14(2)10-9-12-15(17)11-7-5-3-4-6-8-13-16(18)19/h14H,3-13H2,1-2H3,(H,18,19)","ADOQXSHFCSUOKO-UHFFFAOYSA-N",0,1,0,5312895,"http://pubchem.ncbi.nlm.nih.gov/compound/5312895","lipidmaps","10-oxo-14-methyl-pentadecanoic acid///LMFA01060101///AC1NSNT2///SCHEMBL1134685///14-methyl-10-oxopentadecanoic acid",null,1502,"CHEBI:51873","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51873","A member of the class of  phenols that is  styrene carrying 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Acid","InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)","BNZYDQIAPCVNAT-UHFFFAOYSA-N","InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6-","BNZYDQIAPCVNAT-VURMDHGXSA-N",0,1,0,5282941,"http://pubchem.ncbi.nlm.nih.gov/compound/5282941","lipidmaps","Isoricinoleic Acid///9-hydroxy-12Z-octadecenoic acid///9-Hydroxyoctadec-12-enoic acid, (Z)-///12-Octadecenoic acid, 9-hydroxy-, (Z)-(1)-///73891-08-4///Strophantus acid///AC1NR15S///SCHEMBL16774496///LMFA02000149///(Z)-9-hydroxyoctadec-12-enoic acid///LP029259///(12Z)-9-HYDROXYOCTADEC-12-ENOIC ACID",null,10724,"CHEBI:16964","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16964","A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position.","C18H34O3","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6-","BNZYDQIAPCVNAT-VURMDHGXSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088","LMFA02000149","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02000149","CPD-254",298.2507949,"Isoricinoleic Acid","InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)","BNZYDQIAPCVNAT-UHFFFAOYSA-N","InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6-","BNZYDQIAPCVNAT-VURMDHGXSA-N",0,1,0,5282941,"http://pubchem.ncbi.nlm.nih.gov/compound/5282941","lipidmaps","Isoricinoleic Acid///9-hydroxy-12Z-octadecenoic acid///9-Hydroxyoctadec-12-enoic acid, (Z)-///12-Octadecenoic acid, 9-hydroxy-, (Z)-(1)-///73891-08-4///Strophantus acid///AC1NR15S///SCHEMBL16774496///LMFA02000149///(Z)-9-hydroxyoctadec-12-enoic acid///LP029259///(12Z)-9-HYDROXYOCTADEC-12-ENOIC ACID",null,6044,"AN2","WaterND",-17207.35889,6868.115704,-2.505397351,0.046189789,"299.2596@8.34",0.154270025,8.34]
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acid///SCHEMBL522696///SCHEMBL1129815///CHEMBL1235634///WBHHMMIMDMUBKC-XLNAKTSKSA-N///D-12-Hydroxy-octadec-9t-ensaeure///84799-84-8///ZINC3875925///LMFA02000212///(R)-12-Hydroxy-9-octadecenoic acid///R12-Hydroxy-9-cis-octadecenoic acid///(E,R)-12-hydroxyoctadec-9-enoic acid///12-OH 9t-18:1///(12R)-12-hydroxyoctadec-9-enoic acid///LP113431///(E,12R)-12-hydroxyoctadec-9-enoic acid///(trans,R)-12-hydroxyoctadec-9-enoic acid///9-Octadecenoic acid, 12-hydroxy-, (9E,12R)-///rechtsdrehende trans-12-Hydroxy-9-octadecensaeure",null,132565,"CHEBI:45478","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45478","A straight-chain, 18:1, long-chain fatty acid having a trans- double bond at position 9 and an R-oriented hydroxy group at position 12.","C18H34O3","HMDB29188///HMDB02432","http://www.hmdb.ca/metabolites/HMDB29188///http://www.hmdb.ca/metabolites/HMDB02432",null,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m1/s1","WBHHMMIMDMUBKC-XLNAKTSKSA-N",{"$nulls":3},"LMFA02000212","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02000212","CPD-14103",298.2507949,"Ricinelaidic acid","InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)","WBHHMMIMDMUBKC-UHFFFAOYSA-N","InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m1/s1","WBHHMMIMDMUBKC-XLNAKTSKSA-N",0,1,0,445641,"http://pubchem.ncbi.nlm.nih.gov/compound/445641","lipidmaps///wikidata///chebi","Ricinelaidic acid///12-D-Hydroxy-9-trans-octadecenoic acid///UNII-9O64E391KI///12R-HOME(9E)///CHEBI:45478///12R-hydroxy-9E-octadecenoic acid///9O64E391KI///9-Octadecenoic acid, 12-hydroxy-, [R-(E)]-///540-12-5///82188-83-8///Ricinelaidicacid///12-hydroxyelaidic acid///RCl///[R-(E)]-12-Hydroxy-9-octadecenoic acid///(R)-ricinelaidic acid///(R)-Ricinelaidinsaeure///AC1L9IBO///(R)-12-Hydroxy-9(E)-octadecenoic acid///(+)-(R)-Ricinelaidic acid///SCHEMBL522696///SCHEMBL1129815///CHEMBL1235634///WBHHMMIMDMUBKC-XLNAKTSKSA-N///D-12-Hydroxy-octadec-9t-ensaeure///84799-84-8///ZINC3875925///LMFA02000212///(R)-12-Hydroxy-9-octadecenoic acid///R12-Hydroxy-9-cis-octadecenoic acid///(E,R)-12-hydroxyoctadec-9-enoic acid///12-OH 9t-18:1///(12R)-12-hydroxyoctadec-9-enoic acid///LP113431///(E,12R)-12-hydroxyoctadec-9-enoic acid///(trans,R)-12-hydroxyoctadec-9-enoic acid///9-Octadecenoic acid, 12-hydroxy-, (9E,12R)-///rechtsdrehende trans-12-Hydroxy-9-octadecensaeure",null,6050,"AN2","WaterND",7185.179078,2660.67898,2.700505823,0.035552074,"298.8803@7.93",0.130408233,7.93]
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acid","InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)","OTXWABSAIDKSMU-UHFFFAOYSA-N","InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)","OTXWABSAIDKSMU-UHFFFAOYSA-N",0,1,0,361946,"http://pubchem.ncbi.nlm.nih.gov/compound/361946","lipidmaps","8-Oxooctadecanoic acid///8-oxo-octadecanoic acid///NSC625431///8-Ketostearic acid///AC1L7JOZ///AC1Q5H8F///SCHEMBL9132509///CHEMBL1990384///CTK6D8569///LMFA02000263///NSC-625431///NCI60_007838",null,90235,"CHEBI:75494","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75494","No description","C18H34O3",{"$nulls":3},"InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)","OTXWABSAIDKSMU-UHFFFAOYSA-N",{"$nulls":3},"LMFA02000263","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02000263","CPD0-1378",298.2507949,"8-Oxooctadecanoic acid","InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)","OTXWABSAIDKSMU-UHFFFAOYSA-N","InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)","OTXWABSAIDKSMU-UHFFFAOYSA-N",0,1,0,361946,"http://pubchem.ncbi.nlm.nih.gov/compound/361946","lipidmaps","8-Oxooctadecanoic acid///8-oxo-octadecanoic acid///NSC625431///8-Ketostearic acid///AC1L7JOZ///AC1Q5H8F///SCHEMBL9132509///CHEMBL1990384///CTK6D8569///LMFA02000263///NSC-625431///NCI60_007838",null,6050,"AN2","WaterND",7185.179078,2660.67898,2.700505823,0.035552074,"298.8803@7.93",0.130408233,7.93]
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oxide.","C22H28O6","HMDB39029","http://www.hmdb.ca/metabolites/HMDB39029",null,"InChI=1S/C22H28O6/c1-6-8-12-9-15(24)27-21-16(12)19(26)13-10-14(23)22(4,5)28-20(13)17(21)18(25)11(3)7-2/h9,11,14,23,26H,6-8,10H2,1-5H3","IWAUBOJXTGEZNN-UHFFFAOYSA-N",{"$nulls":5},"CPD-13773",388.1885886,"Pyranomammea B","InChI=1S/C22H28O6/c1-6-8-12-9-15(24)27-21-16(12)19(26)13-10-14(23)22(4,5)28-20(13)17(21)18(25)11(3)7-2/h9,11,14,23,26H,6-8,10H2,1-5H3","IWAUBOJXTGEZNN-UHFFFAOYSA-N","InChI=1S/C22H28O6/c1-6-8-12-9-15(24)27-21-16(12)19(26)13-10-14(23)22(4,5)28-20(13)17(21)18(25)11(3)7-2/h9,11,14,23,26H,6-8,10H2,1-5H3","IWAUBOJXTGEZNN-UHFFFAOYSA-N",0,1,0,114946,"http://pubchem.ncbi.nlm.nih.gov/compound/114946","hmdb","Mammea B/BB cyclo E///Pyranomammea B",null,6036,"AN2","WaterND",4786.793579,1714.110941,2.792580961,0.031470222,"389.1994@9.45",0.120919318,9.45]
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An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure.","C21H28N2O5","HMDB60579","http://www.hmdb.ca/metabolites/HMDB60579",null,"InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16-,17-,18-/m0/s1","KEDYTOTWMPBSLG-HILJTLORSA-N",{"$nulls":6},388.199822,"Ramiprilat","InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)","KEDYTOTWMPBSLG-UHFFFAOYSA-N","InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16-,17-,18-/m0/s1","KEDYTOTWMPBSLG-HILJTLORSA-N",0,1,0,5464096,"http://pubchem.ncbi.nlm.nih.gov/compound/5464096","chebi///hmdb","Ramiprilat///Ramiprilate///87269-97-4///Ramiprilatum///Ramiprilate [French]///Ramiprilatum [Latin]///UNII-6N5U4QFC3G///CHEBI:77363///(2S,3aS,6aS)-1-((S)-N-((S)-1-Carboxy-3-phenylpropyl)alanyl)octahydrocyclopenta(b)pyrrole-2-carboxylic acid///(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[d]pyrrole-2-carboxylic acid///(2S,3AS,6AS)-1-[(2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANOYL]-HEXAHYDRO-2H-CYCLOPENTA[B]PYRROLE-2-CARBOXYLIC ACID///Ramiprilat [INN]///AC1NUYY2///6N5U4QFC3G///SCHEMBL467411///GTPL6344///CHEMBL1201365///CTK8G2893///ZINC4217399///AKOS015913740///AJ-49007///AK128931///AM035764///AN-35451///DR002239///KB-276744///LS-177982///FT-0630950///(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenyl-propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid///(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid///(2S,3aS,6aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid",null,60443,"CHEBI:77363","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77363","A dipeptide that is the active metabolite of ramipril. 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(-)-///AC1NUSWI///D-Glycero-2-tetrulose///SCHEMBL15478///CHEBI:16023///CTK1D7733///ZINC901232///AKOS006372788///AJ-24344///AK130802///KB-209582///2-Butanone, 1,3,4-trihydroxy-, (3R)-///C02022",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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5230.619140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YTBSYETUWUMLBZ-QWWZWVQMSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.2e-05,"d":"5.20E-05"},"YTBSYETUWUMLBZ-QWWZWVQMSA-N",150286,"CHEBI:28587","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28587","The D-stereoisomer of threose.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1","YTBSYETUWUMLBZ-QWWZWVQMSA-N",{"$nulls":5},"THREOSE",120.0422587,"Threose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1","YTBSYETUWUMLBZ-QWWZWVQMSA-N",0,1,0,439665,"http://pubchem.ncbi.nlm.nih.gov/compound/439665","chebi///metacyc","Threose///D-Threose///D-(-)-Threose///(2S,3R)-2,3,4-trihydroxybutanal///UNII-4EHO9A06LX///29884-64-8///Threotetrose///DL-Threose///d(-)-threose///Threose, DL-///Butanal, 2,3,4-trihydroxy-, (2R,3S)-rel-///(+/-)-Threose///Threose, (+/-)-///AC1L97SQ///4EHO9A06LX///SCHEMBL23308///T7392_SIGMA///CHEBI:28587///EINECS 202-418-0///CT-400///ZINC18185147///AKOS015905458///WURCS=1.0/1,0/[o12h]///AJ-70435///AK122100///KB-206603///9B9D25D1-BACD-403A-8BFD-5F1BEFD8B9B3///J-200001///UNII-B74AT64234 component YTBSYETUWUMLBZ-QWWZWVQMSA-N",null,150286,"CHEBI:28587","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28587","The D-stereoisomer of threose.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1","YTBSYETUWUMLBZ-QWWZWVQMSA-N",{"$nulls":5},"THREOSE",120.0422587,"Threose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1","YTBSYETUWUMLBZ-QWWZWVQMSA-N",0,1,0,439665,"http://pubchem.ncbi.nlm.nih.gov/compound/439665","chebi///metacyc","Threose///D-Threose///D-(-)-Threose///(2S,3R)-2,3,4-trihydroxybutanal///UNII-4EHO9A06LX///29884-64-8///Threotetrose///DL-Threose///d(-)-threose///Threose, DL-///Butanal, 2,3,4-trihydroxy-, (2R,3S)-rel-///(+/-)-Threose///Threose, (+/-)-///AC1L97SQ///4EHO9A06LX///SCHEMBL23308///T7392_SIGMA///CHEBI:28587///EINECS 202-418-0///CT-400///ZINC18185147///AKOS015905458///WURCS=1.0/1,0/[o12h]///AJ-70435///AK122100///KB-206603///9B9D25D1-BACD-403A-8BFD-5F1BEFD8B9B3///J-200001///UNII-B74AT64234 component 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(106.53938293457031, 4080.986572265625), (108.03964233398438, 4546.484375), (108.53666687011719, 6172.4658203125), (113.96373748779297, 4091.14453125), (116.97158050537109, 4417.888671875), (118.9681396484375, 15219.8837890625), (120.02409362792969, 1400016.25), (120.96613311767578, 4416.99853515625), (120.98147583007812, 18957.41015625), (121.02791595458984, 16370.0537109375), (122.02836608886719, 5210.21240234375), (125.02356719970703, 40768.640625), (137.218994140625, 4496.54736328125), (139.01788330078125, 12065.4111328125), (141.98399353027344, 3285.612548828125), (142.96673583984375, 11728.66796875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LOUGYXZSURQALL-PWNYCUMCSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000687444,"LOUGYXZSURQALL-PWNYCUMCSA-N",69549,null,null,"No description","C4H8O4","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3-/m1/s1","LOUGYXZSURQALL-PWNYCUMCSA-N",{"$nulls":6},120.0422587,"4-Deoxyerythronic acid","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3-/m1/s1","LOUGYXZSURQALL-PWNYCUMCSA-N",0,1,0,13120901,"http://pubchem.ncbi.nlm.nih.gov/compound/13120901","hmdb","4-Deoxyerythronic acid///4-Deoxyerythronate///4-deoxy-Erythronate///2,3-erythro-Dihydroxybutyric acid///(R*,R*)-2,3-dihydroxy-Butanoate///(2R,3R)-2,3-dihydroxybutanoic acid///(R*,R*)-2,3-dihydroxy-Butanoic acid///4-Deoxy-D-erythronic acid///SCHEMBL7525838///HMDB00498///ZINC1695857///AKOS006380892///15851-57-7",null,69549,null,null,"No description","C4H8O4","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3-/m1/s1","LOUGYXZSURQALL-PWNYCUMCSA-N",{"$nulls":6},120.0422587,"4-Deoxyerythronic acid","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3-/m1/s1","LOUGYXZSURQALL-PWNYCUMCSA-N",0,1,0,13120901,"http://pubchem.ncbi.nlm.nih.gov/compound/13120901","hmdb","4-Deoxyerythronic acid///4-Deoxyerythronate///4-deoxy-Erythronate///2,3-erythro-Dihydroxybutyric acid///(R*,R*)-2,3-dihydroxy-Butanoate///(2R,3R)-2,3-dihydroxybutanoic acid///(R*,R*)-2,3-dihydroxy-Butanoic acid///4-Deoxy-D-erythronic acid///SCHEMBL7525838///HMDB00498///ZINC1695857///AKOS006380892///15851-57-7",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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(81.5213623046875, 24683.236328125), (84.96051025390625, 224578.765625), (85.018791198730469, 25468.2109375), (88.023895263671875, 2773728.25), (88.525726318359375, 119201.5234375), (89.021408081054688, 4987.44580078125), (89.026168823242188, 17058.453125), (90.526565551757812, 358588.46875), (91.028228759765625, 21818.802734375), (94.023757934570312, 35316.08203125), (97.008293151855469, 331851.75), (97.029121398925781, 139727.984375), (97.991966247558594, 4004.815185546875), (98.061508178710938, 4246.3623046875), (98.657516479492188, 3246.6708984375), (98.663124084472656, 11681.9267578125), (99.531768798828125, 227281.15625), (100.03335571289062, 12882.193359375), (102.01363372802734, 75504.875), (102.02085876464844, 4284.2392578125), (102.03448486328125, 6578.86474609375), (102.09221649169922, 5460.58984375), (102.97097015380859, 36807.6640625), (105.873291015625, 7282.73583984375), (108.03941345214844, 4736.4775390625), (108.53668212890625, 4414.86279296875), (111.03945159912109, 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description","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N",{"$nulls":5},"ERYTHROSE",142.0266087,"Untitled","InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N",0,0,0,94176,"http://pubchem.ncbi.nlm.nih.gov/compound/94176","chebi///metacyc","Erythrose///D-(-)-Erythrose///D-Erythrose///(2R,3R)-2,3,4-trihydroxybutanal///583-50-6///D-erythro-tetrose///UNII-X3EI0WE8Q4///YTBSYETUWUMLBZ-IUYQGCFVSA-N///(R*,R*)-2,3,4-Trihydroxybutanal///Butanal, 2,3,4-trihydroxy-, (R*,R*)-///1758-51-6///D- -ERYTHROSE///AC1L3RO2///X3EI0WE8Q4///SCHEMBL42624///E7625_SIGMA///D-(&#8722;)-Erythrose///45681_FLUKA///CHEBI:27904///CTK4D6017///EINECS 209-505-2///KM0192///MFCD00006970///AKOS016011079///ZINC100006628///WURCS=1.0/1,0/[o22h]///AJ-70436///AK122099///CA005386///LS-45386///DB-007401///KB-206385///TR-020282///Butanal, 2,3,4-trihydroxy-, (2R,3R)-///LT03328623///Butanal,2,3,4-trihydroxy-, (2R,3R)-rel-///B1552B3E-262B-4CEF-A0A9-79C534BCEE4E///UNII-756EZ12FT6 component YTBSYETUWUMLBZ-IUYQGCFVSA-N///29825-68-1",null,187629,"CHEBI:27904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27904","No description","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N",{"$nulls":5},"ERYTHROSE",142.0266087,"Untitled","InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N",0,0,0,94176,"http://pubchem.ncbi.nlm.nih.gov/compound/94176","chebi///metacyc","Erythrose///D-(-)-Erythrose///D-Erythrose///(2R,3R)-2,3,4-trihydroxybutanal///583-50-6///D-erythro-tetrose///UNII-X3EI0WE8Q4///YTBSYETUWUMLBZ-IUYQGCFVSA-N///(R*,R*)-2,3,4-Trihydroxybutanal///Butanal, 2,3,4-trihydroxy-, (R*,R*)-///1758-51-6///D- -ERYTHROSE///AC1L3RO2///X3EI0WE8Q4///SCHEMBL42624///E7625_SIGMA///D-(&#8722;)-Erythrose///45681_FLUKA///CHEBI:27904///CTK4D6017///EINECS 209-505-2///KM0192///MFCD00006970///AKOS016011079///ZINC100006628///WURCS=1.0/1,0/[o22h]///AJ-70436///AK122099///CA005386///LS-45386///DB-007401///KB-206385///TR-020282///Butanal, 2,3,4-trihydroxy-, (2R,3R)-///LT03328623///Butanal,2,3,4-trihydroxy-, (2R,3R)-rel-///B1552B3E-262B-4CEF-A0A9-79C534BCEE4E///UNII-756EZ12FT6 component YTBSYETUWUMLBZ-IUYQGCFVSA-N///29825-68-1",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
[143,3.0707054,4452251.5,23.33,"('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')","[(54.395027160644531, 3242.5146484375), (54.564952850341797, 3255.744384765625), (56.050559997558594, 3320.421875), (56.965812683105469, 683144.5), (58.505424499511719, 170699.109375), (60.958709716796875, 41644.90234375), (60.987434387207031, 34866.890625), (61.008106231689453, 49742.33203125), (61.221565246582031, 3588.11767578125), (61.224109649658203, 5585.21533203125), (66.272430419921875, 3083.053466796875), (67.510749816894531, 213377.78125), (69.034523010253906, 13001.07421875), (70.013427734375, 560386.5), (70.515151977539062, 19994.140625), (71.325820922851562, 6939.9716796875), (71.3294677734375, 11747.54296875), (72.369743347167969, 3452.465087890625), (73.35150146484375, 2886.768798828125), (74.097419738769531, 5317.7265625), (74.336311340332031, 4410.91015625), (74.976242065429688, 5308.92919921875), (76.516021728515625, 82984.2109375), (76.678352355957031, 2953.89990234375), (78.998085021972656, 87237.7890625), (79.018692016601562, 4489845.5), (79.5205078125, 188524.15625), (80.016571044921875, 5823.7294921875), (80.020828247070312, 18205.9140625), (81.52130126953125, 35476.92578125), (81.721000671386719, 3436.95556640625), (84.96051025390625, 202881.109375), (84.96563720703125, 6902.759765625), (85.018669128417969, 52069.8828125), (88.023910522460938, 3389682.25), (88.525856018066406, 140651.171875), (89.026039123535156, 20371.419921875), (90.526588439941406, 455566.03125), (91.028617858886719, 25215.2265625), (92.333663940429688, 3316.790283203125), (94.023704528808594, 28942.23046875), (97.008308410644531, 343559.75), (97.029090881347656, 143559.640625), (98.060714721679688, 6406.15771484375), (98.657440185546875, 3714.068115234375), (98.663063049316406, 12716.93359375), (98.820968627929688, 3598.447509765625), (99.531791687011719, 273893.4375), (100.02363586425781, 4111.974609375), (100.03365325927734, 16904.80859375), (102.01364135742188, 98234.2109375), (102.02114868164062, 6989.37158203125), (102.97071838378906, 31429.41015625), (105.87297821044922, 7174.681640625), (108.53734588623047, 4318.64794921875), (118.96782684326172, 17797.49609375), (120.02410888671875, 1484654.875), (120.98114776611328, 6989.42138671875), (121.02775573730469, 8545.57421875), (122.02874755859375, 13067.9404296875), (125.02385711669922, 36608.49609375), (137.21849060058594, 4204.61767578125), (139.01826477050781, 17190.328125), (142.96774291992188, 4516.84228515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KWOLFJPFCHCOCG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.154759E-3,"KWOLFJPFCHCOCG-UHFFFAOYSA-N",65098,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","A methyl ketone that is acetone in which one of the hydrogens of the methyl group has been replaced by a phenyl group.","C8H8O","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",120.0575149,"ACETOPHENONE","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",0,1,0,7410,"http://pubchem.ncbi.nlm.nih.gov/compound/7410","chebi///wikidata///metacyc///hmdb","ACETOPHENONE///1-Phenylethanone///Methyl phenyl ketone///98-86-2///Acetylbenzene///Ethanone, 1-phenyl-///Phenyl methyl ketone///Acetophenon///Hypnone///Benzoyl methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,65098,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","A methyl ketone that is acetone in which one of the hydrogens of the methyl group has been replaced by a phenyl group.","C8H8O","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",120.0575149,"ACETOPHENONE","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",0,1,0,7410,"http://pubchem.ncbi.nlm.nih.gov/compound/7410","chebi///wikidata///metacyc///hmdb","ACETOPHENONE///1-Phenylethanone///Methyl phenyl ketone///98-86-2///Acetylbenzene///Ethanone, 1-phenyl-///Phenyl methyl ketone///Acetophenon///Hypnone///Benzoyl methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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(121.02800750732422, 19048.2109375), (122.02825164794922, 8194.6982421875), (123.64730834960938, 3840.199951171875), (125.02378082275391, 47971.8828125), (130.0341796875, 7807.3271484375), (138.03330993652344, 3954.38623046875), (139.01783752441406, 29073.84375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_VEIIEWOTAHXGKS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000114606,"VEIIEWOTAHXGKS-UHFFFAOYSA-N",126767,"CHEBI:38961","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38961",null,"C8H8O","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N",{"$nulls":6},120.0575149,"1-Phenylethenol","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N",0,1,0,138213,"http://pubchem.ncbi.nlm.nih.gov/compound/138213","chebi","1-Phenylethenol///4383-15-7///1-Phenylethene-1-ol///AC1L3CBP///SCHEMBL464697///Benzenemethanol,alpha-methylene-///CHEBI:38961///CTK1D7366///ZINC100076746///BENZENEMETHANOL, ALPHA-METHYLENE-///OR270955",null,126767,"CHEBI:38961","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38961",null,"C8H8O","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N",{"$nulls":6},120.0575149,"1-Phenylethenol","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N",0,1,0,138213,"http://pubchem.ncbi.nlm.nih.gov/compound/138213","chebi","1-Phenylethenol///4383-15-7///1-Phenylethene-1-ol///AC1L3CBP///SCHEMBL464697///Benzenemethanol,alpha-methylene-///CHEBI:38961///CTK1D7366///ZINC100076746///BENZENEMETHANOL, ALPHA-METHYLENE-///OR270955",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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It has been isolated from the fungus Aspergillus oryzae.","C6H6O4","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",142.0266087,"kojic acid","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",0,1,0,3840,"http://pubchem.ncbi.nlm.nih.gov/compound/3840","chebi///wikidata///metacyc///hmdb","kojic acid///501-30-4///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one///5-Hydroxy-2-(hydroxymethyl)-4-pyrone///5-Hydroxy-2-hydroxymethyl-4-pyrone///2-Hydroxymethyl-5-hydroxy-gamma-pyrone///5-hydroxy-2-(hydroxymethyl)pyran-4-one///4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-///5-Hydroxy-2-hydroxymethyl-4H-4-pyranone///UNII-6K23F1TT52///CCRIS 4131///CHEMBL287556///2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one///CHEBI:43572///NSC1942///BEJNERDRQOWKJM-UHFFFAOYSA-N///NSC 1942///EINECS 207-922-4///MFCD00006580///5-Hydroxy-2-hydroxymethyl-pyran-4-one///BRN 0120895///NCGC00017325-03///NCGC00017325-06///5-Hydroxy-2-hydroxymethyl-4H-pyran-4-one///AI3-02549///Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)///DSSTox_CID_20236///DSSTox_RID_79455///DSSTox_GSID_40236///CAS-501-30-4///Kojisaeure///Kojicacid///acido kojico///Kojic Acid Solution///Spectrum_000191///AC1Q7BYS///AC1Q7BYT///Spectrum2_001828///Spectrum3_001704///Spectrum4_000571///Spectrum5_001085///AC1L1GU2///Oprea1_038773///SCHEMBL36895///BSPBio_003288///KBioGR_001002///KBioSS_000671///BIDD:ER0501///DivK1c_000923///K3125_SIGMA///SPBio_001875///MEGxm0_000388///WLN: T6O DVJ B1Q EQ///60890_FLUKA///ACon1_000622///BEJNERDRQOWKJM-UHFFFAOYSA-///HMS502O05///HSDB 7664///KBio1_000923///KBio2_000671///KBio2_003239///KBio2_005807///KBio3_002508///NINDS_000923///6K23F1TT52///BB_NC-0714///HMS3604L04///KUC106760N///EBD70941///NSC-1942///TNP00261///Tox21_110814///Tox21_113449///ANW-46611///BBL010645///BDBM50031467///CCG-38458///DNC006043///SBB005397///STK801688///ZINC13831818///2-Hydroxymethyl-5-hydroxy-|A-pyrone///5-hydroxy-2-hydroxymethylpyran-4-one///2-Hydroxymethyl-5-Hydroxy-??-Pyrone///2-Hydroxymethyl-5-hydroxy-beta-pyrone///AKOS000120649///Tox21_110814_1///5-Hydroxy-2-(hydroxymethyl)-4-pyrond///CS11536///DB01759///MCULE-1079267668///IDI1_000923///SMP1_000171///NCGC00017325-01///NCGC00017325-02///NCGC00017325-04///NCGC00017325-05///NCGC00142361-01///NCGC00168903-01///NCGC00168903-02///NCGC00181145-01///AC-11658///AJ-64461///AK-84878///AN-45363///CJ-14474///H802///HE009515///HE302958///KB-53041///KSC-11-228-2///SC-81009///ST019399///2-HYDROXYMETHYL-5-HYDROXY-4-PYRONE///2-Hydroxymethyl-5-hydroxy-4H-pyran-4-one///AB0010492///KB-197735///LS-127450///ST2412032///FT-0081379///FT-0627581///K0010///K0012///C14516///M-6079///5-18-02-00516 (Beilstein Handbook Reference)///T5832731///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one Solution///C65A72E0-0E46-4AF4-AA68-178ECA2E5FCC///I14-19021///F0001-1307///Kojic acid pound>>5-hydroxy-2-(hydroxymethyl)-4h-pyran-4-on///InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2///123712-78-7",null,8198,"CHEBI:43572","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43572","A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C6H6O4","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",142.0266087,"kojic acid","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",0,1,0,3840,"http://pubchem.ncbi.nlm.nih.gov/compound/3840","chebi///wikidata///metacyc///hmdb","kojic acid///501-30-4///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one///5-Hydroxy-2-(hydroxymethyl)-4-pyrone///5-Hydroxy-2-hydroxymethyl-4-pyrone///2-Hydroxymethyl-5-hydroxy-gamma-pyrone///5-hydroxy-2-(hydroxymethyl)pyran-4-one///4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-///5-Hydroxy-2-hydroxymethyl-4H-4-pyranone///UNII-6K23F1TT52///CCRIS 4131///CHEMBL287556///2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one///CHEBI:43572///NSC1942///BEJNERDRQOWKJM-UHFFFAOYSA-N///NSC 1942///EINECS 207-922-4///MFCD00006580///5-Hydroxy-2-hydroxymethyl-pyran-4-one///BRN 0120895///NCGC00017325-03///NCGC00017325-06///5-Hydroxy-2-hydroxymethyl-4H-pyran-4-one///AI3-02549///Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)///DSSTox_CID_20236///DSSTox_RID_79455///DSSTox_GSID_40236///CAS-501-30-4///Kojisaeure///Kojicacid///acido kojico///Kojic Acid Solution///Spectrum_000191///AC1Q7BYS///AC1Q7BYT///Spectrum2_001828///Spectrum3_001704///Spectrum4_000571///Spectrum5_001085///AC1L1GU2///Oprea1_038773///SCHEMBL36895///BSPBio_003288///KBioGR_001002///KBioSS_000671///BIDD:ER0501///DivK1c_000923///K3125_SIGMA///SPBio_001875///MEGxm0_000388///WLN: T6O DVJ B1Q EQ///60890_FLUKA///ACon1_000622///BEJNERDRQOWKJM-UHFFFAOYSA-///HMS502O05///HSDB 7664///KBio1_000923///KBio2_000671///KBio2_003239///KBio2_005807///KBio3_002508///NINDS_000923///6K23F1TT52///BB_NC-0714///HMS3604L04///KUC106760N///EBD70941///NSC-1942///TNP00261///Tox21_110814///Tox21_113449///ANW-46611///BBL010645///BDBM50031467///CCG-38458///DNC006043///SBB005397///STK801688///ZINC13831818///2-Hydroxymethyl-5-hydroxy-|A-pyrone///5-hydroxy-2-hydroxymethylpyran-4-one///2-Hydroxymethyl-5-Hydroxy-??-Pyrone///2-Hydroxymethyl-5-hydroxy-beta-pyrone///AKOS000120649///Tox21_110814_1///5-Hydroxy-2-(hydroxymethyl)-4-pyrond///CS11536///DB01759///MCULE-1079267668///IDI1_000923///SMP1_000171///NCGC00017325-01///NCGC00017325-02///NCGC00017325-04///NCGC00017325-05///NCGC00142361-01///NCGC00168903-01///NCGC00168903-02///NCGC00181145-01///AC-11658///AJ-64461///AK-84878///AN-45363///CJ-14474///H802///HE009515///HE302958///KB-53041///KSC-11-228-2///SC-81009///ST019399///2-HYDROXYMETHYL-5-HYDROXY-4-PYRONE///2-Hydroxymethyl-5-hydroxy-4H-pyran-4-one///AB0010492///KB-197735///LS-127450///ST2412032///FT-0081379///FT-0627581///K0010///K0012///C14516///M-6079///5-18-02-00516 (Beilstein Handbook Reference)///T5832731///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one Solution///C65A72E0-0E46-4AF4-AA68-178ECA2E5FCC///I14-19021///F0001-1307///Kojic acid pound>>5-hydroxy-2-(hydroxymethyl)-4h-pyran-4-on///InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2///123712-78-7",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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6849.45849609375), (94.023918151855469, 58419.78515625), (96.526504516601562, 3315.288818359375), (97.008277893066406, 239166.953125), (97.0146484375, 7801.5419921875), (97.029037475585938, 80865.5546875), (97.991844177246094, 22176.126953125), (98.060523986816406, 3748.961669921875), (99.034072875976562, 19354.201171875), (99.531730651855469, 516664.6875), (100.02352142333984, 4813.31884765625), (100.03363800048828, 34278.6015625), (100.04131317138672, 23478.52734375), (102.01353454589844, 78016.90625), (102.03436279296875, 82795.125), (102.09195709228516, 7544.1796875), (102.53630828857422, 3956.208251953125), (102.9708251953125, 6106.9501953125), (104.52371215820312, 3555.031494140625), (106.04216766357422, 3933.30517578125), (106.53928375244141, 7990.60400390625), (108.03936767578125, 5117.30078125), (109.04701995849609, 4882.888671875), (110.28177642822266, 2938.8662109375), (111.03961944580078, 22921.09375), (115.02884674072266, 3931.746337890625), (116.00266265869141, 3858.874267578125), (117.06513977050781, 2973.260498046875), (118.96772766113281, 15961.240234375), (120.02403259277344, 1036947.3125), (121.02796173095703, 13433.302734375), (125.02376556396484, 46238.20703125), (139.01817321777344, 50955.5), (140.89125061035156, 3635.103515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RJGPRLADVXLPFK-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000843396,"RJGPRLADVXLPFK-UHFFFAOYSA-N",170847,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","No description","C6H6O4","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C6H6O4/c1-3-4(5(7)8)2-10-6(3)9/h2H2,1H3,(H,7,8)","RJGPRLADVXLPFK-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",142.0266087,"Untitled","InChI=1S/C6H6O4/c1-3-4(5(7)8)2-10-6(3)9/h2H2,1H3,(H,7,8)","RJGPRLADVXLPFK-UHFFFAOYSA-N","InChI=1S/C6H6O4/c1-3-4(5(7)8)2-10-6(3)9/h2H2,1H3,(H,7,8)","RJGPRLADVXLPFK-UHFFFAOYSA-N",0,0,0,7410,"http://pubchem.ncbi.nlm.nih.gov/compound/7410","chebi///wikidata///metacyc///hmdb","ACETOPHENONE///1-Phenylethanone///Methyl phenyl ketone///98-86-2///Acetylbenzene///Ethanone, 1-phenyl-///Phenyl methyl ketone///Acetophenon///Hypnone///Benzoyl methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,170847,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","No description","C6H6O4","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C6H6O4/c1-3-4(5(7)8)2-10-6(3)9/h2H2,1H3,(H,7,8)","RJGPRLADVXLPFK-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",142.0266087,"Untitled","InChI=1S/C6H6O4/c1-3-4(5(7)8)2-10-6(3)9/h2H2,1H3,(H,7,8)","RJGPRLADVXLPFK-UHFFFAOYSA-N","InChI=1S/C6H6O4/c1-3-4(5(7)8)2-10-6(3)9/h2H2,1H3,(H,7,8)","RJGPRLADVXLPFK-UHFFFAOYSA-N",0,0,0,7410,"http://pubchem.ncbi.nlm.nih.gov/compound/7410","chebi///wikidata///metacyc///hmdb","ACETOPHENONE///1-Phenylethanone///Methyl phenyl ketone///98-86-2///Acetylbenzene///Ethanone, 1-phenyl-///Phenyl methyl ketone///Acetophenon///Hypnone///Benzoyl methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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description","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,7,10H,3H2","ASRUSYCVDJKOBU-UHFFFAOYSA-N",{"$nulls":6},142.0266087,"Untitled","InChI=1S/C6H6O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,7,10H,3H2","ASRUSYCVDJKOBU-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,7,10H,3H2","ASRUSYCVDJKOBU-UHFFFAOYSA-N",0,0,0,{"$nulls":5},165303,null,null,"No description","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,7,10H,3H2","ASRUSYCVDJKOBU-UHFFFAOYSA-N",{"$nulls":6},142.0266087,"Untitled","InChI=1S/C6H6O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,7,10H,3H2","ASRUSYCVDJKOBU-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,7,10H,3H2","ASRUSYCVDJKOBU-UHFFFAOYSA-N",0,0,0,{"$nulls":5},2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.281597137451172, 2286.41015625), (51.187068939208984, 2740.45068359375), (55.500076293945312, 2992.10546875), (56.272026062011719, 2379.4482421875), (56.965755462646484, 1912676.5), (58.505340576171875, 448877.40625), (58.969821929931641, 5259.9658203125), (59.007160186767578, 3391.095703125), (59.503471374511719, 3743.279052734375), (60.504402160644531, 7169.83642578125), (60.958690643310547, 26719.46875), (60.987380981445312, 12907.701171875), (61.008014678955078, 226633.203125), (61.040523529052734, 5677.20556640625), (61.510089874267578, 4206.421875), (67.510665893554688, 482112.0625), (68.012474060058594, 6557.59130859375), (69.03436279296875, 5355.7607421875), (69.509407043457031, 3310.703857421875), (69.574943542480469, 2427.250732421875), (70.013351440429688, 2232025.75), (70.511772155761719, 11495.3076171875), (70.515167236328125, 73842.109375), (71.011367797851562, 4564.33203125), (71.015144348144531, 2765.288330078125), (71.325485229492188, 3452.99169921875), (71.328941345214844, 6602.15478515625), (74.060859680175781, 3024.896728515625), (74.097274780273438, 35093.4609375), (74.976173400878906, 20189.220703125), (76.013496398925781, 18029.51171875), (76.515945434570312, 146862.71875), (77.017478942871094, 3337.923828125), (79.01861572265625, 13200494.0), (79.520256042480469, 554608.9375), (80.016502380371094, 32938.12109375), (80.020767211914062, 50565.3125), (80.989593505859375, 5291.06298828125), (81.521217346191406, 280598.625), (82.022994995117188, 14058.4619140625), (83.086326599121094, 4472.40576171875), (84.96051025390625, 17945.83203125), (85.018577575683594, 141939.5), (85.520553588867188, 7808.21044921875), (86.02642822265625, 5081.716796875), (88.0238037109375, 5581211.0), (88.525688171386719, 229475.59375), (89.026237487792969, 27897.91796875), (90.526473999023438, 2480646.75), (91.02850341796875, 125276.6640625), (91.529136657714844, 4494.48779296875), (92.026321411132812, 18886.53515625), (93.015777587890625, 12987.7900390625), (93.034248352050781, 13674.8427734375), (94.023811340332031, 60245.96875), (96.525840759277344, 4271.93017578125), (97.008216857910156, 100695.28125), (97.029052734375, 82426.3125), (97.991973876953125, 32851.0390625), (98.060752868652344, 11621.0810546875), (99.034187316894531, 25932.181640625), (99.53167724609375, 701698.375), (100.02351379394531, 11622.1123046875), (100.03330230712891, 44261.0625), (100.04106140136719, 6271.43017578125), (101.03150939941406, 4846.64990234375), (102.01380157470703, 24727.732421875), (102.03437805175781, 185320.375), (102.05536651611328, 4521.99365234375), (102.09209442138672, 28961.4453125), (102.53617095947266, 17132.708984375), (106.53985595703125, 3443.577392578125), (108.53702545166016, 3257.9072265625), (109.04702758789062, 11014.078125), (110.54172515869141, 3493.310546875), (111.03961944580078, 40062.36328125), (115.0286865234375, 5829.9345703125), (116.00261688232422, 4524.45068359375), (118.96781158447266, 18137.86328125), (120.02402496337891, 377981.03125), (120.55490112304688, 7206.46630859375), (120.96485900878906, 4152.92626953125), (121.02830505371094, 4441.19921875), (121.04709625244141, 2903.286865234375), (125.02366638183594, 45034.5546875), (130.03373718261719, 18389.701171875), (132.29673767089844, 2979.401123046875), (136.03462219238281, 4474.0439453125), (139.01821899414062, 56482.05078125), (142.07017517089844, 3350.633056640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DZAIOXUZHHTJKN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.35113E-4,"DZAIOXUZHHTJKN-UHFFFAOYSA-N",26490,"CHEBI:86371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86371","A omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively.","C4H8O4","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)","DZAIOXUZHHTJKN-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050461","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050461","CPD-16714",120.0422587,"2-Deoxytetronic acid","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)","DZAIOXUZHHTJKN-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)","DZAIOXUZHHTJKN-UHFFFAOYSA-N",0,1,0,150929,"http://pubchem.ncbi.nlm.nih.gov/compound/150929","chebi///lipidmaps///metacyc///hmdb","2-Deoxytetronic acid///3,4-Dihydroxybutanoic acid///2-Deoxytetronate///3,4-DIHYDROXY-BUTANOIC ACID///(S)-3,4-Dihydroxybutanoate///(S)-3,4-Dihydroxybutanoic acid///(S)-3,4-Dihydroxy-butyric acid///1518-61-2///3,4-dihydroxy butyric acid///3,4-dihydroxybutanoate///51267-44-8///(S)-3,4-Dihydroxybutyric acid///Butanoic acid, 3,4-dihydroxy-, (3R)-///3,4-dihydroxybutanoicacid///3,4-dihydroxy-Butanoicacid///SCHEMBL415845///AC1L45B0///Butanoic acid, 3,4-dihydroxy-///CHEBI:86371///CTK1G8397///HMDB00337///AKOS006379374///CA005948///OR036851///OR226665///OR275974",null,26490,"CHEBI:86371","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86371","A omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively.","C4H8O4","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)","DZAIOXUZHHTJKN-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050461","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050461","CPD-16714",120.0422587,"2-Deoxytetronic acid","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)","DZAIOXUZHHTJKN-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)","DZAIOXUZHHTJKN-UHFFFAOYSA-N",0,1,0,150929,"http://pubchem.ncbi.nlm.nih.gov/compound/150929","chebi///lipidmaps///metacyc///hmdb","2-Deoxytetronic acid///3,4-Dihydroxybutanoic acid///2-Deoxytetronate///3,4-DIHYDROXY-BUTANOIC ACID///(S)-3,4-Dihydroxybutanoate///(S)-3,4-Dihydroxybutanoic acid///(S)-3,4-Dihydroxy-butyric acid///1518-61-2///3,4-dihydroxy butyric acid///3,4-dihydroxybutanoate///51267-44-8///(S)-3,4-Dihydroxybutyric acid///Butanoic acid, 3,4-dihydroxy-, (3R)-///3,4-dihydroxybutanoicacid///3,4-dihydroxy-Butanoicacid///SCHEMBL415845///AC1L45B0///Butanoic acid, 3,4-dihydroxy-///CHEBI:86371///CTK1G8397///HMDB00337///AKOS006379374///CA005948///OR036851///OR226665///OR275974",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
[143,2.3660589,2659483,43.33,"('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')","[(54.323524475097656, 1989.18701171875), (56.005851745605469, 2252.421875), (56.050422668457031, 2150.761962890625), (56.965831756591797, 295666.625), (58.177768707275391, 1650.962890625), (58.5054931640625, 28491.107421875), (59.0614013671875, 163420.984375), (59.931270599365234, 9947.19140625), (60.045429229736328, 35369.35546875), (60.058517456054688, 3100.299072265625), (60.064682006835938, 3181.7197265625), (60.958702087402344, 18415.92578125), (60.987461090087891, 38702.88671875), (61.008369445800781, 3639.54345703125), (67.510780334472656, 61809.79296875), (69.034477233886719, 9120.6591796875), (69.653770446777344, 1898.47607421875), (70.013442993164062, 56197.8515625), (70.652267456054688, 2050.79052734375), (71.952774047851562, 22814.345703125), (72.938125610351562, 9658.0458984375), (74.976470947265625, 3017.7099609375), (76.516105651855469, 39269.3125), (78.997894287109375, 118122.5546875), (79.018699645996094, 501829.46875), (79.520736694335938, 25835.18359375), (81.763374328613281, 2544.951904296875), (84.960525512695312, 445397.8125), (85.018646240234375, 3227.970458984375), (88.02392578125, 444230.625), (88.525634765625, 14749.36328125), (89.026039123535156, 2494.34326171875), (90.526641845703125, 31264.138671875), (90.94854736328125, 3521.031005859375), (94.023712158203125, 3632.042724609375), (97.008323669433594, 510016.40625), (97.029098510742188, 49161.0546875), (98.060707092285156, 3738.214111328125), (99.012718200683594, 3527.9423828125), (99.531753540039062, 32524.1171875), (100.08769226074219, 11447.6708984375), (101.07146453857422, 27404.486328125), (102.01364898681641, 31045.30078125), (102.02288055419922, 4277.80078125), (102.97091674804688, 104479.4375), (107.75522613525391, 2423.0126953125), (113.96424102783203, 2351.5322265625), (116.97234344482422, 10212.9892578125), (118.96788787841797, 20545.65625), (120.02411651611328, 698342.6875), (120.96578979492188, 3543.58154296875), (120.98120880126953, 36957.4453125), (121.02751159667969, 4964.4052734375), (125.02391052246094, 17224.705078125), (133.73196411132812, 2249.922607421875), (141.98445129394531, 2329.001953125), (142.09748840332031, 2915.999755859375), (142.96734619140625, 3484.0400390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HPEKPJGPWNSAAV-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.001794338,"HPEKPJGPWNSAAV-UHFFFAOYSA-N",43516,"CHEBI:18080///CHEBI:58372","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18080///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58372","A monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)","HPEKPJGPWNSAAV-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105",null,null,"CPD-741",142.0266087,"Muconolactone","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)","HPEKPJGPWNSAAV-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)","HPEKPJGPWNSAAV-UHFFFAOYSA-N",0,1,0,542,"http://pubchem.ncbi.nlm.nih.gov/compound/542","chebi///metacyc","Muconolactone///2-Furanacetic acid, 2,5-dihydro-5-oxo-///6666-46-2///(5-oxo-2,5-dihydrofuran-2-yl)acetic acid///2,5-dihydro-5-oxofuran-2-acetate///2-Oxo-2,5-dihydrofuran-5-acetate///5-Oxo-2,5-dihydrofuran-2-acetate///4-Carboxymethyl-4-hydroxyisocrotonolactone///AC1Q5VEG///AC1L19GY///SCHEMBL2935675///CHEBI:18080///CTK2F3434///AR-1E1831///AKOS006375432///2-(5-oxo-2H-furan-2-yl)acetic acid///5-oxo-2,5-dihydro-2-furylacetic acid///HE377325///4-Hydroxy-2-hexenedioic Acid gamma-lactone///C04105",null,43516,"CHEBI:18080///CHEBI:58372","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18080///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58372","A monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3.///A 5-oxo-2-furylacetic acid having the C2C double bond at the 3,4-position.","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)","HPEKPJGPWNSAAV-UHFFFAOYSA-N",null,"C04105","http://www.genome.jp/dbget-bin/www_bget?C04105",null,null,"CPD-741",142.0266087,"Muconolactone","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)","HPEKPJGPWNSAAV-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)","HPEKPJGPWNSAAV-UHFFFAOYSA-N",0,1,0,542,"http://pubchem.ncbi.nlm.nih.gov/compound/542","chebi///metacyc","Muconolactone///2-Furanacetic acid, 2,5-dihydro-5-oxo-///6666-46-2///(5-oxo-2,5-dihydrofuran-2-yl)acetic acid///2,5-dihydro-5-oxofuran-2-acetate///2-Oxo-2,5-dihydrofuran-5-acetate///5-Oxo-2,5-dihydrofuran-2-acetate///4-Carboxymethyl-4-hydroxyisocrotonolactone///AC1Q5VEG///AC1L19GY///SCHEMBL2935675///CHEBI:18080///CTK2F3434///AR-1E1831///AKOS006375432///2-(5-oxo-2H-furan-2-yl)acetic acid///5-oxo-2,5-dihydro-2-furylacetic acid///HE377325///4-Hydroxy-2-hexenedioic Acid gamma-lactone///C04105",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
[143,2.5375695,10930718,43.33,"('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')","[(56.965812683105469, 415844.71875), (58.505558013916016, 29833.130859375), (59.061405181884766, 1209521.25), (60.045406341552734, 284327.8125), (60.058391571044922, 7957.90673828125), (60.064823150634766, 51668.125), (60.958656311035156, 13566.8876953125), (60.987480163574219, 86090.546875), (61.048839569091797, 7746.28076171875), (66.142265319824219, 5142.24560546875), (67.510749816894531, 94638.9140625), (70.013412475585938, 85281.40625), (71.952964782714844, 10670.732421875), (76.515846252441406, 50856.33984375), (76.719886779785156, 4982.90087890625), (78.997932434082031, 176536.15625), (79.018714904785156, 731752.25), (79.520423889160156, 27233.41015625), (83.061164855957031, 8219.845703125), (84.960525512695312, 374653.40625), (88.023910522460938, 691906.6875), (88.456474304199219, 6658.83935546875), (88.526084899902344, 22880.314453125), (89.025924682617188, 7103.84033203125), (90.526580810546875, 49489.6640625), (97.008293151855469, 476053.625), (97.028984069824219, 49961.85546875), (99.532188415527344, 29336.06640625), (100.08763122558594, 89873.296875), (101.07168579101562, 156023.71875), (102.01406097412109, 33536.71875), (102.97092437744141, 45070.77734375), (116.97277069091797, 9375.02734375), (118.96814727783203, 27415.669921875), (120.02410888671875, 782592.9375), (125.02442932128906, 12653.7822265625), (125.10258483886719, 6144.580078125), (130.67887878417969, 5536.7802734375), (142.09877014160156, 26706.943359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XOAAWQZATWQOTB-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":7.28e-05,"d":"7.28E-05"},"XOAAWQZATWQOTB-UHFFFAOYSA-N",142352,"CHEBI:507393///CHEBI:15891///CHEBI:32970","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:507393///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15891///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32970","The zwitterion formed from taurine by transfer of a proton from the sulfonyl to the amino group.  It is the major species existing at physiological pH.///A 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by an amino group at position 2.///An amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from  methionine and cysteine metabolism.","C2H7NO3S","HMDB00251","http://www.hmdb.ca/metabolites/HMDB00251",null,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","XOAAWQZATWQOTB-UHFFFAOYSA-N",null,"C00245","http://www.genome.jp/dbget-bin/www_bget?C00245",null,null,"TAURINE",125.0146641,"taurine","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","XOAAWQZATWQOTB-UHFFFAOYSA-N","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","XOAAWQZATWQOTB-UHFFFAOYSA-N",0,1,0,1123,"http://pubchem.ncbi.nlm.nih.gov/compound/1123","chebi///msmls///wikidata///metacyc///hmdb","taurine///2-aminoethanesulfonic acid///107-35-7///L-Taurine///tauphon///2-Aminoethylsulfonic acid///2-Sulfoethylamine///Ethanesulfonic acid, 2-amino-///O-Due///Aminoethanesulfonic acid///aminoethylsulfonic acid///beta-Aminoethylsulfonic acid///taufon///2-aminoethane-1-sulfonic acid///Taurinum [Latin]///Taurina [Spanish]///Aminoethylsulfonate///Taurine [INN]///b-Aminoethylsulfonate///1-Aminoethane-2-sulfonic acid///FEMA No. 3813///2-Aminoethylsulfonate///CCRIS 4721///AI3-18307///beta-Aminoethylsulfonate///NCI-C60606///b-Aminoethylsulfonic acid///NSC32428///UNII-1EQV5MLY3D///1-Aminoethane-2-sulfonate///2-aminoethane sulfonic acid///2-aminoethanesulfonate///C2H7NO3S///.beta.-Aminoethylsulfonic acid///CHEBI:15891///XOAAWQZATWQOTB-UHFFFAOYSA-N///EINECS 203-483-8///NSC 32428///107-35-7, 2-Aminoethanesulfonic acid///NCGC00015997-06///DSSTox_CID_1304///DSSTox_RID_76069///DSSTox_GSID_21304///91105-79-2///CAS-107-35-7///SMR000326743///TAU///Taukard///Taurina///Taurinum",null,142352,"CHEBI:507393///CHEBI:15891///CHEBI:32970","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:507393///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15891///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32970","The zwitterion formed from taurine by transfer of a proton from the sulfonyl to the amino group.  It is the major species existing at physiological pH.///A 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by an amino group at position 2.///An amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from  methionine and cysteine metabolism.","C2H7NO3S","HMDB00251","http://www.hmdb.ca/metabolites/HMDB00251",null,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","XOAAWQZATWQOTB-UHFFFAOYSA-N",null,"C00245","http://www.genome.jp/dbget-bin/www_bget?C00245",null,null,"TAURINE",125.0146641,"taurine","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","XOAAWQZATWQOTB-UHFFFAOYSA-N","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","XOAAWQZATWQOTB-UHFFFAOYSA-N",0,1,0,1123,"http://pubchem.ncbi.nlm.nih.gov/compound/1123","chebi///msmls///wikidata///metacyc///hmdb","taurine///2-aminoethanesulfonic acid///107-35-7///L-Taurine///tauphon///2-Aminoethylsulfonic acid///2-Sulfoethylamine///Ethanesulfonic acid, 2-amino-///O-Due///Aminoethanesulfonic acid///aminoethylsulfonic acid///beta-Aminoethylsulfonic acid///taufon///2-aminoethane-1-sulfonic acid///Taurinum [Latin]///Taurina [Spanish]///Aminoethylsulfonate///Taurine [INN]///b-Aminoethylsulfonate///1-Aminoethane-2-sulfonic acid///FEMA No. 3813///2-Aminoethylsulfonate///CCRIS 4721///AI3-18307///beta-Aminoethylsulfonate///NCI-C60606///b-Aminoethylsulfonic acid///NSC32428///UNII-1EQV5MLY3D///1-Aminoethane-2-sulfonate///2-aminoethane sulfonic acid///2-aminoethanesulfonate///C2H7NO3S///.beta.-Aminoethylsulfonic acid///CHEBI:15891///XOAAWQZATWQOTB-UHFFFAOYSA-N///EINECS 203-483-8///NSC 32428///107-35-7, 2-Aminoethanesulfonic acid///NCGC00015997-06///DSSTox_CID_1304///DSSTox_RID_76069///DSSTox_GSID_21304///91105-79-2///CAS-107-35-7///SMR000326743///TAU///Taukard///Taurina///Taurinum",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
[143,2.7137068,3838241.75,43.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.935413360595703, 3156.73974609375), (56.965812683105469, 700326.875), (58.505409240722656, 59160.5390625), (59.06121826171875, 3526.683349609375), (59.931221008300781, 5312.21875), (60.958602905273438, 30147.34375), (60.987453460693359, 63355.07421875), (61.008113861083984, 10937.7578125), (61.040592193603516, 4812.29345703125), (61.222637176513672, 3128.05908203125), (67.510757446289062, 149421.984375), (69.034355163574219, 4703.83984375), (70.013435363769531, 142102.578125), (70.515235900878906, 3270.6796875), (71.952774047851562, 14382.814453125), (74.976219177246094, 4680.67236328125), (76.515998840332031, 103661.2890625), (78.9979248046875, 164527.859375), (79.018684387207031, 1255489.0), (79.520591735839844, 44993.68359375), (84.960487365722656, 303167.0), (85.018623352050781, 21664.359375), (85.521255493164062, 4264.8486328125), (88.023895263671875, 1098624.375), (88.525787353515625, 46434.76953125), (89.026161193847656, 5288.64404296875), (90.52655029296875, 90742.859375), (91.02813720703125, 2616.55517578125), (94.023712158203125, 3137.2412109375), (94.990287780761719, 2595.934814453125), (97.00830078125, 656650.3125), (97.029060363769531, 80961.453125), (97.991554260253906, 4097.45556640625), (99.012336730957031, 4217.0029296875), (99.531776428222656, 73408.3828125), (102.01369476318359, 47231.63671875), (102.0213623046875, 4805.2294921875), (102.09233856201172, 5067.64599609375), (102.97090148925781, 56087.16796875), (116.97258758544922, 4089.123046875), (118.96780395507812, 23285.177734375), (120.02408599853516, 901549.9375), (120.98126983642578, 14075.1884765625), (121.02792358398438, 11523.9482421875), (122.0279541015625, 5443.47314453125), (125.02365875244141, 25097.521484375), (137.97918701171875, 2688.15673828125), (139.01763916015625, 3840.250732421875), (142.96726989746094, 4001.2392578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ASRUSYCVDJKOBU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.004019711,"ASRUSYCVDJKOBU-UHFFFAOYSA-N",165303,null,null,"No description","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,7,10H,3H2","ASRUSYCVDJKOBU-UHFFFAOYSA-N",{"$nulls":6},142.0266087,"Untitled","InChI=1S/C6H6O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,7,10H,3H2","ASRUSYCVDJKOBU-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,7,10H,3H2","ASRUSYCVDJKOBU-UHFFFAOYSA-N",0,0,0,{"$nulls":5},165303,null,null,"No description","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,7,10H,3H2","ASRUSYCVDJKOBU-UHFFFAOYSA-N",{"$nulls":6},142.0266087,"Untitled","InChI=1S/C6H6O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,7,10H,3H2","ASRUSYCVDJKOBU-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,7,10H,3H2","ASRUSYCVDJKOBU-UHFFFAOYSA-N",0,0,0,{"$nulls":5},355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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(59.931343078613281, 5122.568359375), (60.958724975585938, 35167.04296875), (60.987411499023438, 64789.015625), (61.008342742919922, 18195.02734375), (61.040828704833984, 2922.436767578125), (67.510772705078125, 215457.984375), (69.034568786621094, 7280.66357421875), (70.013420104980469, 191798.640625), (70.066429138183594, 3809.04345703125), (70.515213012695312, 4585.0634765625), (71.952949523925781, 5098.2490234375), (72.938018798828125, 2839.18896484375), (73.89556884765625, 3358.935302734375), (74.097152709960938, 3163.26708984375), (74.502822875976562, 2886.2001953125), (74.976119995117188, 4179.10009765625), (75.977874755859375, 2991.45361328125), (76.51226806640625, 3641.166259765625), (76.515998840332031, 137002.078125), (78.997962951660156, 181193.15625), (79.018692016601562, 1759050.75), (79.520576477050781, 71964.40625), (80.016731262207031, 4476.21728515625), (80.021003723144531, 6265.341796875), (81.521408081054688, 15131.767578125), (81.8134765625, 2761.787109375), (84.960525512695312, 261133.40625), (85.018684387207031, 14607.7236328125), (85.521095275878906, 11210.9013671875), (88.023910522460938, 1466011.875), (88.525840759277344, 56628.515625), (89.026268005371094, 12637.9501953125), (90.526588439941406, 136082.578125), (91.02825927734375, 5401.2451171875), (94.023796081542969, 14378.8916015625), (97.008316040039062, 697131.3125), (97.029029846191406, 87097.15625), (97.53118896484375, 3271.6904296875), (98.060722351074219, 4085.713134765625), (99.531814575195312, 107144.015625), (100.03349304199219, 4685.62158203125), (102.01369476318359, 49416.03125), (102.02116394042969, 4760.3544921875), (102.97087860107422, 56166.1640625), (116.97237396240234, 3734.67431640625), (118.96798706054688, 19374.908203125), (120.02410125732422, 940534.625), (120.98163604736328, 6924.1640625), (121.02765655517578, 5818.4755859375), (125.02381896972656, 19910.013671875), (139.01799011230469, 13528.3212890625), (141.98353576660156, 3301.359619140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FXLOVSHXALFLKQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000419602,"FXLOVSHXALFLKQ-UHFFFAOYSA-N",32474,"CHEBI:28617","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28617","A tolualdehyde compound with the methyl substituent at the 4-position.","C8H8O","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758",null,null,"CPD-8773",120.0575149,"p-Tolualdehyde","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N",0,1,0,7725,"http://pubchem.ncbi.nlm.nih.gov/compound/7725","chebi///wikidata///metacyc///hmdb","p-Tolualdehyde///4-METHYLBENZALDEHYDE///104-87-0///4-Tolualdehyde///p-Formyltoluene///p-Tolylaldehyde///p-Toluylaldehyde///para-Tolualdehyde///p-Methylbenzaldehyde///Benzaldehyde, 4-methyl-///para-Methylbenzaldehyde///para-Toluyl aldehyde///4-Methyl-Benzaldehyde///4-Toluylaldehyde///PTAL///4-Toluicaldehyde///NSC 2224///UNII-GAX22QZ28Q///CCRIS 2942///CHEMBL190927///CHEBI:28617///HSDB 5361///FXLOVSHXALFLKQ-UHFFFAOYSA-N///EINECS 203-246-9///AI3-24380///Tolualdehydes///p-tolu-aldehyde///4-Formyltoluene///p-toluenealdehyde///p-toluic aldehyde///p-tolyl-methanone///p-Tolualdehyde, c///4-methyl benzaldehyde///p-4-methylbenzaldehyde///PubChem15497///ACMC-1BNIE///AC1L1PER///AC1Q2LUR///TOLUALDEHYDE, P-///bmse000527///DSSTox_CID_21520///GAX22QZ28Q///DSSTox_GSID_41520///SCHEMBL29171///T35602_ALDRICH///KSC211Q5P///W306800_ALDRICH///Jsp000473///89850_FLUKA///TIMTEC-BB SBB040232///NSC2224///ZINC896404///METHYL, (4-FORMYLPHENYL)-///NSC-2224///AKOS BBS-00003200///Tox21_304012///ANW-15131///BDBM50159265///LABOTEST-BB LT00930011///LABOTEST-BB LT03333783///ZINC00896404///AKOS000119345///AS02824///MCULE-2461351642///PS-5663///RP19375///TRA0056352///NCGC00357225-01///AC-16956///AJ-24233///AK-65210///AN-24696///BC211019///CAS-104-87-0///CJ-04490///LS-25098///OR034328///OR196956///OR196957///OR243068///ZB015084///DB-003768///ST2418483///TR-001051///FT-0652962///LT00930011///T0259///C06758///A801081///3B4-1127///I01-5966///W-108803///F2190-0585///UNII-ALC105UA3K component FXLOVSHXALFLKQ-UHFFFAOYSA-N///InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H",null,32474,"CHEBI:28617","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28617","A tolualdehyde compound with the methyl substituent at the 4-position.","C8H8O","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758",null,null,"CPD-8773",120.0575149,"p-Tolualdehyde","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N",0,1,0,7725,"http://pubchem.ncbi.nlm.nih.gov/compound/7725","chebi///wikidata///metacyc///hmdb","p-Tolualdehyde///4-METHYLBENZALDEHYDE///104-87-0///4-Tolualdehyde///p-Formyltoluene///p-Tolylaldehyde///p-Toluylaldehyde///para-Tolualdehyde///p-Methylbenzaldehyde///Benzaldehyde, 4-methyl-///para-Methylbenzaldehyde///para-Toluyl aldehyde///4-Methyl-Benzaldehyde///4-Toluylaldehyde///PTAL///4-Toluicaldehyde///NSC 2224///UNII-GAX22QZ28Q///CCRIS 2942///CHEMBL190927///CHEBI:28617///HSDB 5361///FXLOVSHXALFLKQ-UHFFFAOYSA-N///EINECS 203-246-9///AI3-24380///Tolualdehydes///p-tolu-aldehyde///4-Formyltoluene///p-toluenealdehyde///p-toluic aldehyde///p-tolyl-methanone///p-Tolualdehyde, c///4-methyl benzaldehyde///p-4-methylbenzaldehyde///PubChem15497///ACMC-1BNIE///AC1L1PER///AC1Q2LUR///TOLUALDEHYDE, P-///bmse000527///DSSTox_CID_21520///GAX22QZ28Q///DSSTox_GSID_41520///SCHEMBL29171///T35602_ALDRICH///KSC211Q5P///W306800_ALDRICH///Jsp000473///89850_FLUKA///TIMTEC-BB SBB040232///NSC2224///ZINC896404///METHYL, (4-FORMYLPHENYL)-///NSC-2224///AKOS BBS-00003200///Tox21_304012///ANW-15131///BDBM50159265///LABOTEST-BB LT00930011///LABOTEST-BB 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0.00054857990946]",{"v":9.71e-06,"d":"9.71E-06"},"VEIIEWOTAHXGKS-UHFFFAOYSA-N",126767,"CHEBI:38961","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38961",null,"C8H8O",{"$nulls":3},"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N",{"$nulls":6},120.0575149,"1-Phenylethenol","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N",0,1,0,138213,"http://pubchem.ncbi.nlm.nih.gov/compound/138213","chebi","1-Phenylethenol///4383-15-7///1-Phenylethene-1-ol///AC1L3CBP///SCHEMBL464697///Benzenemethanol,alpha-methylene-///CHEBI:38961///CTK1D7366///ZINC100076746///BENZENEMETHANOL, ALPHA-METHYLENE-///OR270955",null,126767,"CHEBI:38961","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38961",null,"C8H8O",{"$nulls":3},"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N",{"$nulls":6},120.0575149,"1-Phenylethenol","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N",0,1,0,138213,"http://pubchem.ncbi.nlm.nih.gov/compound/138213","chebi","1-Phenylethenol///4383-15-7///1-Phenylethene-1-ol///AC1L3CBP///SCHEMBL464697///Benzenemethanol,alpha-methylene-///CHEBI:38961///CTK1D7366///ZINC100076746///BENZENEMETHANOL, ALPHA-METHYLENE-///OR270955",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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It has been isolated from the fungus Aspergillus oryzae.","C6H6O4","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",142.0266087,"kojic acid","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",0,1,0,3840,"http://pubchem.ncbi.nlm.nih.gov/compound/3840","chebi///wikidata///metacyc///hmdb","kojic acid///501-30-4///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one///5-Hydroxy-2-(hydroxymethyl)-4-pyrone///5-Hydroxy-2-hydroxymethyl-4-pyrone///2-Hydroxymethyl-5-hydroxy-gamma-pyrone///5-hydroxy-2-(hydroxymethyl)pyran-4-one///4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-///5-Hydroxy-2-hydroxymethyl-4H-4-pyranone///UNII-6K23F1TT52///CCRIS 4131///CHEMBL287556///2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one///CHEBI:43572///NSC1942///BEJNERDRQOWKJM-UHFFFAOYSA-N///NSC 1942///EINECS 207-922-4///MFCD00006580///5-Hydroxy-2-hydroxymethyl-pyran-4-one///BRN 0120895///NCGC00017325-03///NCGC00017325-06///5-Hydroxy-2-hydroxymethyl-4H-pyran-4-one///AI3-02549///Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)///DSSTox_CID_20236///DSSTox_RID_79455///DSSTox_GSID_40236///CAS-501-30-4///Kojisaeure///Kojicacid///acido kojico///Kojic Acid Solution///Spectrum_000191///AC1Q7BYS///AC1Q7BYT///Spectrum2_001828///Spectrum3_001704///Spectrum4_000571///Spectrum5_001085///AC1L1GU2///Oprea1_038773///SCHEMBL36895///BSPBio_003288///KBioGR_001002///KBioSS_000671///BIDD:ER0501///DivK1c_000923///K3125_SIGMA///SPBio_001875///MEGxm0_000388///WLN: T6O DVJ B1Q EQ///60890_FLUKA///ACon1_000622///BEJNERDRQOWKJM-UHFFFAOYSA-///HMS502O05///HSDB 7664///KBio1_000923///KBio2_000671///KBio2_003239///KBio2_005807///KBio3_002508///NINDS_000923///6K23F1TT52///BB_NC-0714///HMS3604L04///KUC106760N///EBD70941///NSC-1942///TNP00261///Tox21_110814///Tox21_113449///ANW-46611///BBL010645///BDBM50031467///CCG-38458///DNC006043///SBB005397///STK801688///ZINC13831818///2-Hydroxymethyl-5-hydroxy-|A-pyrone///5-hydroxy-2-hydroxymethylpyran-4-one///2-Hydroxymethyl-5-Hydroxy-??-Pyrone///2-Hydroxymethyl-5-hydroxy-beta-pyrone///AKOS000120649///Tox21_110814_1///5-Hydroxy-2-(hydroxymethyl)-4-pyrond///CS11536///DB01759///MCULE-1079267668///IDI1_000923///SMP1_000171///NCGC00017325-01///NCGC00017325-02///NCGC00017325-04///NCGC00017325-05///NCGC00142361-01///NCGC00168903-01///NCGC00168903-02///NCGC00181145-01///AC-11658///AJ-64461///AK-84878///AN-45363///CJ-14474///H802///HE009515///HE302958///KB-53041///KSC-11-228-2///SC-81009///ST019399///2-HYDROXYMETHYL-5-HYDROXY-4-PYRONE///2-Hydroxymethyl-5-hydroxy-4H-pyran-4-one///AB0010492///KB-197735///LS-127450///ST2412032///FT-0081379///FT-0627581///K0010///K0012///C14516///M-6079///5-18-02-00516 (Beilstein Handbook Reference)///T5832731///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one Solution///C65A72E0-0E46-4AF4-AA68-178ECA2E5FCC///I14-19021///F0001-1307///Kojic acid pound>>5-hydroxy-2-(hydroxymethyl)-4h-pyran-4-on///InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2///123712-78-7",null,8198,"CHEBI:43572","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43572","A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C6H6O4","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",142.0266087,"kojic acid","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",0,1,0,3840,"http://pubchem.ncbi.nlm.nih.gov/compound/3840","chebi///wikidata///metacyc///hmdb","kojic acid///501-30-4///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one///5-Hydroxy-2-(hydroxymethyl)-4-pyrone///5-Hydroxy-2-hydroxymethyl-4-pyrone///2-Hydroxymethyl-5-hydroxy-gamma-pyrone///5-hydroxy-2-(hydroxymethyl)pyran-4-one///4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-///5-Hydroxy-2-hydroxymethyl-4H-4-pyranone///UNII-6K23F1TT52///CCRIS 4131///CHEMBL287556///2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one///CHEBI:43572///NSC1942///BEJNERDRQOWKJM-UHFFFAOYSA-N///NSC 1942///EINECS 207-922-4///MFCD00006580///5-Hydroxy-2-hydroxymethyl-pyran-4-one///BRN 0120895///NCGC00017325-03///NCGC00017325-06///5-Hydroxy-2-hydroxymethyl-4H-pyran-4-one///AI3-02549///Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)///DSSTox_CID_20236///DSSTox_RID_79455///DSSTox_GSID_40236///CAS-501-30-4///Kojisaeure///Kojicacid///acido kojico///Kojic Acid Solution///Spectrum_000191///AC1Q7BYS///AC1Q7BYT///Spectrum2_001828///Spectrum3_001704///Spectrum4_000571///Spectrum5_001085///AC1L1GU2///Oprea1_038773///SCHEMBL36895///BSPBio_003288///KBioGR_001002///KBioSS_000671///BIDD:ER0501///DivK1c_000923///K3125_SIGMA///SPBio_001875///MEGxm0_000388///WLN: T6O DVJ B1Q EQ///60890_FLUKA///ACon1_000622///BEJNERDRQOWKJM-UHFFFAOYSA-///HMS502O05///HSDB 7664///KBio1_000923///KBio2_000671///KBio2_003239///KBio2_005807///KBio3_002508///NINDS_000923///6K23F1TT52///BB_NC-0714///HMS3604L04///KUC106760N///EBD70941///NSC-1942///TNP00261///Tox21_110814///Tox21_113449///ANW-46611///BBL010645///BDBM50031467///CCG-38458///DNC006043///SBB005397///STK801688///ZINC13831818///2-Hydroxymethyl-5-hydroxy-|A-pyrone///5-hydroxy-2-hydroxymethylpyran-4-one///2-Hydroxymethyl-5-Hydroxy-??-Pyrone///2-Hydroxymethyl-5-hydroxy-beta-pyrone///AKOS000120649///Tox21_110814_1///5-Hydroxy-2-(hydroxymethyl)-4-pyrond///CS11536///DB01759///MCULE-1079267668///IDI1_000923///SMP1_000171///NCGC00017325-01///NCGC00017325-02///NCGC00017325-04///NCGC00017325-05///NCGC00142361-01///NCGC00168903-01///NCGC00168903-02///NCGC00181145-01///AC-11658///AJ-64461///AK-84878///AN-45363///CJ-14474///H802///HE009515///HE302958///KB-53041///KSC-11-228-2///SC-81009///ST019399///2-HYDROXYMETHYL-5-HYDROXY-4-PYRONE///2-Hydroxymethyl-5-hydroxy-4H-pyran-4-one///AB0010492///KB-197735///LS-127450///ST2412032///FT-0081379///FT-0627581///K0010///K0012///C14516///M-6079///5-18-02-00516 (Beilstein Handbook Reference)///T5832731///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one Solution///C65A72E0-0E46-4AF4-AA68-178ECA2E5FCC///I14-19021///F0001-1307///Kojic acid pound>>5-hydroxy-2-(hydroxymethyl)-4h-pyran-4-on///InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2///123712-78-7",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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oxide///R-Phenyloxirane///(R)-Phenyloxirane///(R)-(+)-Styrene oxide///20780-53-4///R-STYRENE OXIDE///(R)-(Epoxyethyl)benzene///(R)-2-phenyloxirane///(R)-Phenylethylene oxide///(2R)-2-phenyloxirane///Benzene, (epoxyethyl)-, (R)-///(R)-1,2-Epoxyethylbenzene///Oxirane, phenyl-, (2R)-///CCRIS 4093///CHEBI:45389///AWMVMTVKBNGEAK-QMMMGPOBSA-N///(R)-Styreneoxide///RSO///(R)-2-PHENYL-OXIRANE///2-Phenyloxirane #///PubChem5831///AC1L3FTN///(R)-(+)-Phenyloxirane///R)-(+)-Styrene Oxide///UNII-0HB27D5MRW///AC1Q70HK///0HB27D5MRW///MLS001066357///540099_ALDRICH///SCHEMBL1943997///CHEMBL1235743///78880_FLUKA///CTK3J3541///HMS2231G06///ZINC901251///ACT02372///ANW-24218///AR-1L3136///CP-525///OR5172///ZINC00901251///AKOS015900618///DB04499///RP08771///AK-79212///CJ-04533///HE000378///HE116174///KB-63306///LS-30064///LS-30065///SMR000471848///ZB015256///ST2408153///TL8001717///S0516///J-502525///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-QMMMGPOBSA-N",null,6299,"CHEBI:45389","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45389","The (R)-enantiomer of styrene oxide.","C8H8O",{"$nulls":3},"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1","AWMVMTVKBNGEAK-QMMMGPOBSA-N",{"$nulls":6},120.0575149,"(R)-Styrene oxide","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2","AWMVMTVKBNGEAK-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1","AWMVMTVKBNGEAK-QMMMGPOBSA-N",0,1,0,114705,"http://pubchem.ncbi.nlm.nih.gov/compound/114705","chebi","(R)-Styrene oxide///R-Phenyloxirane///(R)-Phenyloxirane///(R)-(+)-Styrene oxide///20780-53-4///R-STYRENE OXIDE///(R)-(Epoxyethyl)benzene///(R)-2-phenyloxirane///(R)-Phenylethylene oxide///(2R)-2-phenyloxirane///Benzene, (epoxyethyl)-, (R)-///(R)-1,2-Epoxyethylbenzene///Oxirane, phenyl-, (2R)-///CCRIS 4093///CHEBI:45389///AWMVMTVKBNGEAK-QMMMGPOBSA-N///(R)-Styreneoxide///RSO///(R)-2-PHENYL-OXIRANE///2-Phenyloxirane #///PubChem5831///AC1L3FTN///(R)-(+)-Phenyloxirane///R)-(+)-Styrene Oxide///UNII-0HB27D5MRW///AC1Q70HK///0HB27D5MRW///MLS001066357///540099_ALDRICH///SCHEMBL1943997///CHEMBL1235743///78880_FLUKA///CTK3J3541///HMS2231G06///ZINC901251///ACT02372///ANW-24218///AR-1L3136///CP-525///OR5172///ZINC00901251///AKOS015900618///DB04499///RP08771///AK-79212///CJ-04533///HE000378///HE116174///KB-63306///LS-30064///LS-30065///SMR000471848///ZB015256///ST2408153///TL8001717///S0516///J-502525///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-QMMMGPOBSA-N",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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5-position.","C5H6N2O3","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088",null,null,"CPD-254",142.0378421,"5-Hydroxymethyluracil","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",0,1,0,78168,"http://pubchem.ncbi.nlm.nih.gov/compound/78168","msmls///chebi///metacyc///hmdb","5-Hydroxymethyluracil///4433-40-3///5-(Hydroxymethyl)uracil///5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE///5-Oxymethyluracil///5-Hydroxymethyl uracil///5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione///Uracil, 5-(hydroxymethyl)-///4-Methyl-5-oxyuracil///a-Hydroxythymine///5-Hydroxymethyl-1H-pyrimidine-2,4-dione///alpha-Hydroxythymine///5-(hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione///5-(hydroxymethyl)-1H-pyrimidine-2,4-dione///Thymine, alpha-hydroxy-///2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///Thymine, .alpha.-hydroxy-///JDBGXEHEIRGOBU-UHFFFAOYSA-N///EINECS 224-636-5///NSC 20901///5-(Hydroxymethyl)pyrimidine-2,4-diol///2,4-Dihydroxy-5-hydroxymethylpyrimidine///AI3-62720///5-(hydroxymethyl)-2,4(1h,3h)-pyrimidindion///5-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione///HMU///5-?(HYDROXYMETHYL)-?2,?4(1H,?3H)-?PYRIMIDINEDIONE///5-methyloluracil///hydroxymethyluracil///zlchem 397///ACMC-20a4qt///AC1L2UMY///AC1Q6CHY///hydroxymethylpyrimidinedione///SCHEMBL44459///KSC493C9D///UNII-590TQ3GL34///5-(Hydroxymethyl)uracil 99%///CCRIS 8815///SCHEMBL5744433///5-HYDROXY METHYL URACIL///STOCK1N-27060///CHEBI:16964///CTK3J3191///HMDB00469///ZLC0245///590TQ3GL34///HMS1619D05///HMS3649O14///ZINC114121///EBD20644///NSC20901///ANW-57075///AR-1G5614///CH-269///MFCD00006070///NSC-20901///SBB000084///STL453062///ZINC00114121///AKOS002270843///AKOS022634000///AN-8058///CL23683///HD-0707///HP21209///MCULE-2866555326///QC-4077///RP09852///5-(Hydroxymethyl)-2,4-pyrimidinediol #///AJ-11466///BC678661///CJ-00833///HC210234///HE009516///HE283475///HE283476///HE343589///KB-43420///SC-09042///ST025229///ZB003847///AB0100791///DB-008902///LS-158692///2,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///FT-0619713///ST24029294///5-hydroxymethyl-2,4(1H,3H)-pyrimidinedione///C03088///X-2066///I14-1420///W-106201///F3096-1963",null,53526,"CHEBI:16964","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16964","A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 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5-(hydroxymethyl)-///4-Methyl-5-oxyuracil///a-Hydroxythymine///5-Hydroxymethyl-1H-pyrimidine-2,4-dione///alpha-Hydroxythymine///5-(hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione///5-(hydroxymethyl)-1H-pyrimidine-2,4-dione///Thymine, alpha-hydroxy-///2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///Thymine, .alpha.-hydroxy-///JDBGXEHEIRGOBU-UHFFFAOYSA-N///EINECS 224-636-5///NSC 20901///5-(Hydroxymethyl)pyrimidine-2,4-diol///2,4-Dihydroxy-5-hydroxymethylpyrimidine///AI3-62720///5-(hydroxymethyl)-2,4(1h,3h)-pyrimidindion///5-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione///HMU///5-?(HYDROXYMETHYL)-?2,?4(1H,?3H)-?PYRIMIDINEDIONE///5-methyloluracil///hydroxymethyluracil///zlchem 397///ACMC-20a4qt///AC1L2UMY///AC1Q6CHY///hydroxymethylpyrimidinedione///SCHEMBL44459///KSC493C9D///UNII-590TQ3GL34///5-(Hydroxymethyl)uracil 99%///CCRIS 8815///SCHEMBL5744433///5-HYDROXY METHYL URACIL///STOCK1N-27060///CHEBI:16964///CTK3J3191///HMDB00469///ZLC0245///590TQ3GL34///HMS1619D05///HMS3649O14///ZINC114121///EBD20644///NSC20901///ANW-57075///AR-1G5614///CH-269///MFCD00006070///NSC-20901///SBB000084///STL453062///ZINC00114121///AKOS002270843///AKOS022634000///AN-8058///CL23683///HD-0707///HP21209///MCULE-2866555326///QC-4077///RP09852///5-(Hydroxymethyl)-2,4-pyrimidinediol #///AJ-11466///BC678661///CJ-00833///HC210234///HE009516///HE283475///HE283476///HE343589///KB-43420///SC-09042///ST025229///ZB003847///AB0100791///DB-008902///LS-158692///2,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///FT-0619713///ST24029294///5-hydroxymethyl-2,4(1H,3H)-pyrimidinedione///C03088///X-2066///I14-1420///W-106201///F3096-1963",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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0.00054857990946]",{"v":5.84e-05,"d":"5.84E-05"},"VEIIEWOTAHXGKS-UHFFFAOYSA-N",126767,"CHEBI:38961","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38961",null,"C8H8O",{"$nulls":3},"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N",{"$nulls":6},120.0575149,"1-Phenylethenol","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N",0,1,0,138213,"http://pubchem.ncbi.nlm.nih.gov/compound/138213","chebi","1-Phenylethenol///4383-15-7///1-Phenylethene-1-ol///AC1L3CBP///SCHEMBL464697///Benzenemethanol,alpha-methylene-///CHEBI:38961///CTK1D7366///ZINC100076746///BENZENEMETHANOL, ALPHA-METHYLENE-///OR270955",null,126767,"CHEBI:38961","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38961",null,"C8H8O",{"$nulls":3},"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N",{"$nulls":6},120.0575149,"1-Phenylethenol","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2","VEIIEWOTAHXGKS-UHFFFAOYSA-N",0,1,0,138213,"http://pubchem.ncbi.nlm.nih.gov/compound/138213","chebi","1-Phenylethenol///4383-15-7///1-Phenylethene-1-ol///AC1L3CBP///SCHEMBL464697///Benzenemethanol,alpha-methylene-///CHEBI:38961///CTK1D7366///ZINC100076746///BENZENEMETHANOL, ALPHA-METHYLENE-///OR270955",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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hydroxylamine.","C3H8N2O3",{"$nulls":3},"InChI=1S/C3H8N2O3/c4-2(1-6)3(7)5-8/h2,6,8H,1,4H2,(H,5,7)","LELJBJGDDGUFRP-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1378",120.0534921,"DL-Serine hydroxamate","InChI=1S/C3H8N2O3/c4-2(1-6)3(7)5-8/h2,6,8H,1,4H2,(H,5,7)","LELJBJGDDGUFRP-UHFFFAOYSA-N","InChI=1S/C3H8N2O3/c4-2(1-6)3(7)5-8/h2,6,8H,1,4H2,(H,5,7)","LELJBJGDDGUFRP-UHFFFAOYSA-N",0,1,0,101173,"http://pubchem.ncbi.nlm.nih.gov/compound/101173","chebi///metacyc","DL-Serine hydroxamate///2-Amino-N,3-dihydroxypropanamide///Propanamide, 2-amino-N,3-dihydroxy-///CHEBI:75494///55779-32-3///4370-83-6///N-hydroxyserinamide///(+-)-serine hydroxamate///AC1L2Q9F///AC1Q5QC9///S4503_SIGMA///CHEMBL568191///SCHEMBL2484491///AR-1L2049///NSC517349///AKOS006375343///NSC-517349///2-Amino-3-hydroxypropanehydroximic acid///OR284685///AMINOACIDHYDROXAMATESDL-SERINEHYDROXAMATE///AMINO ACID HYDROXAMATES DL-SERINE HYDROXAMATE",null,66864,"CHEBI:75494","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75494","A hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine.","C3H8N2O3",{"$nulls":3},"InChI=1S/C3H8N2O3/c4-2(1-6)3(7)5-8/h2,6,8H,1,4H2,(H,5,7)","LELJBJGDDGUFRP-UHFFFAOYSA-N",{"$nulls":5},"CPD0-1378",120.0534921,"DL-Serine hydroxamate","InChI=1S/C3H8N2O3/c4-2(1-6)3(7)5-8/h2,6,8H,1,4H2,(H,5,7)","LELJBJGDDGUFRP-UHFFFAOYSA-N","InChI=1S/C3H8N2O3/c4-2(1-6)3(7)5-8/h2,6,8H,1,4H2,(H,5,7)","LELJBJGDDGUFRP-UHFFFAOYSA-N",0,1,0,101173,"http://pubchem.ncbi.nlm.nih.gov/compound/101173","chebi///metacyc","DL-Serine hydroxamate///2-Amino-N,3-dihydroxypropanamide///Propanamide, 2-amino-N,3-dihydroxy-///CHEBI:75494///55779-32-3///4370-83-6///N-hydroxyserinamide///(+-)-serine hydroxamate///AC1L2Q9F///AC1Q5QC9///S4503_SIGMA///CHEMBL568191///SCHEMBL2484491///AR-1L2049///NSC517349///AKOS006375343///NSC-517349///2-Amino-3-hydroxypropanehydroximic acid///OR284685///AMINOACIDHYDROXAMATESDL-SERINEHYDROXAMATE///AMINO ACID HYDROXAMATES DL-SERINE HYDROXAMATE",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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0.00054857990946]",0.000676139,"KDCGOANMDULRCW-UHFFFAOYSA-N",60168,"CHEBI:35589///CHEBI:17258///CHEBI:35588///CHEBI:35586","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35589///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17258///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35588///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35586","The 3H-tautomer of purine.///The 1H-tautomer of purine.///The 7H-tautomer of purine.///The 9H-tautomer of purine.","C5H4N4","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","KDCGOANMDULRCW-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",120.0435961,"Purine","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","KDCGOANMDULRCW-UHFFFAOYSA-N","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","KDCGOANMDULRCW-UHFFFAOYSA-N",0,1,0,1044,"http://pubchem.ncbi.nlm.nih.gov/compound/1044","chebi///msmls///wikidata///metacyc///hmdb","Purine///9H-Purine///7H-Purine///120-73-0///Isopurine///1H-Purine///7H-Imidazo(4,5-d)pyrimidine///beta-Purine///Imidazo(4,5-d)pyrimidine///3,5,7-TRIAZAINDOLE///6H-Imidazo[4,5-d]pyrimidine///9H-Purine (VAN)///purin///purine-ring///Purine base///NSC 753///.beta.-Purine///3H-purine///6H-Imidazo(4,5-d)pyrimidine///1H-Purine (9CI)///X 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HNJ///ZINC391913///ANW-17523///CI-279///SBB004288///ZINC00391913///AKOS006223506///AKOS015913555///AB03029///CS11899///MCULE-5098208325///QC-1484///AJ-21167///AK-46541///AN-43359///BR-46541///HE019832///HE301359///KB-80165///SC-09051///ST097427///ZB012117///AB0012579///DB-049810///KB-249886///LS-126410///4CH-007653///AM20080144///FT-0656827///LT03330124///P0541///ST24031575///3433-EP2269978A2///3433-EP2269985A2///3433-EP2269991A2///3433-EP2270008A1///3433-EP2270010A1///3433-EP2270015A1///3433-EP2270018A1///3433-EP2270505A1///3433-EP2272509A1///3433-EP2272517A1///3433-EP2272537A2///3433-EP2272813A2///3433-EP2272828A1///3433-EP2275395A2///3433-EP2275401A1///3433-EP2275411A2///3433-EP2275412A1///3433-EP2277876A1///3433-EP2279188A1///3433-EP2280000A1///3433-EP2280012A2///3433-EP2281563A1///3433-EP2281815A1///3433-EP2281818A1///3433-EP2281824A1///3433-EP2284150A2///3433-EP2284151A2///3433-EP2284152A2///3433-EP2284153A2///3433-EP2284155A2///3433-EP2284156A2///3433-EP2284157A1///3433-EP2284160A1///3433-EP2284164A2///3433-EP2284920A1///3433-EP2287140A2///3433-EP2287148A2///3433-EP2287150A2///3433-EP2289871A1///3433-EP2289890A1///3433-EP2289893A1///3433-EP2292586A2///3433-EP2292590A2///3433-EP2292593A2///3433-EP2292597A1///3433-EP2292604A2///3433-EP2292606A1///3433-EP2292614A1///3433-EP2292615A1///3433-EP2292617A1///3433-EP2292619A1///3433-EP2292630A1///3433-EP2295055A2///3433-EP2295416A2///3433-EP2295419A2///3433-EP2295429A1///3433-EP2295433A2///3433-EP2295441A2///3433-EP2295503A1///3433-EP2298732A1///3433-EP2298748A2///3433-EP2298755A1///3433-EP2298770A1///3433-EP2298780A1///3433-EP2301536A1///3433-EP2301538A1///3433-EP2301912A2///3433-EP2301913A1///3433-EP2301914A1///3433-EP2301916A2///3433-EP2301918A1///3433-EP2301928A1///3433-EP2301937A1///3433-EP2303883A1///3433-EP2305219A1///3433-EP2305250A1///3433-EP2305637A2///3433-EP2305640A2///3433-EP2305642A2///3433-EP2305643A1///3433-EP2305651A1///3433-EP2305668A1///3433-EP2305689A1///3433-EP2305808A1///3433-EP2308510A1///3433-EP2308562A2///3433-EP2308832A1///3433-EP2308833A2///3433-EP2308840A1///3433-EP2308848A1///3433-EP2308852A1///3433-EP2308854A1///3433-EP2308861A1///3433-EP2308863A1///3433-EP2311453A1///3433-EP2311455A1///3433-EP2311796A1///3433-EP2311797A1///3433-EP2311798A1///3433-EP2311799A1///3433-EP2311842A2///3433-EP2314588A1///3433-EP2314593A1///3433-EP2316452A1///3433-EP2316459A1///3433-EP2316470A2///3433-EP2316832A1///3433-EP2316833A1///3433-EP2316834A1///3433-EP2316974A1///3433-EP2371811A2///3433-EP2372804A1///3433-EP2374454A1///3433-EP2378585A1///3433-EP2380872A1///C15587///S-3174///72026-EP2308867A2///72026-EP2308870A2///103243-EP2301921A1///103243-EP2301926A1///138236-EP2292619A1///A804577///I14-4614///J-200113///1A6DB7C2-2EA6-42E1-B6EC-C3CC62C53D21///InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9///111055-93-7///273-25-6///273-26-7///915749-01-8",null,60168,"CHEBI:35589///CHEBI:17258///CHEBI:35588///CHEBI:35586","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35589///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17258///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35588///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35586","The 3H-tautomer of purine.///The 1H-tautomer of purine.///The 7H-tautomer of purine.///The 9H-tautomer of purine.","C5H4N4","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","KDCGOANMDULRCW-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",120.0435961,"Purine","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","KDCGOANMDULRCW-UHFFFAOYSA-N","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","KDCGOANMDULRCW-UHFFFAOYSA-N",0,1,0,1044,"http://pubchem.ncbi.nlm.nih.gov/compound/1044","chebi///msmls///wikidata///metacyc///hmdb","Purine///9H-Purine///7H-Purine///120-73-0///Isopurine///1H-Purine///7H-Imidazo(4,5-d)pyrimidine///beta-Purine///Imidazo(4,5-d)pyrimidine///3,5,7-TRIAZAINDOLE///6H-Imidazo[4,5-d]pyrimidine///9H-Purine (VAN)///purin///purine-ring///Purine base///NSC 753///.beta.-Purine///3H-purine///6H-Imidazo(4,5-d)pyrimidine///1H-Purine (9CI)///X 128///UNII-W60KTZ3IZY///W60KTZ3IZY///{Imidazo[4,5-d]pyrimidine}///imidazopyrimidine///7H-Imidazol[4,5-d]pyrimidine///CHEBI:17258///pyrimidinoimidazole///{6H-Imidazo[4,5-d]pyrimidine}///KDCGOANMDULRCW-UHFFFAOYSA-N///{7H-Imidazo[4,} 5-d]pyrimidine///EINECS 204-421-2///MFCD00079221///AI3-50208///Imidazo[4,5-d]pyrimidine///51953-03-8///AC-907/25014050///3H-Imidazo(4,5-d)pyrimidine///7H-Imidazo[4,5-d]pyrimidine///3H-IMIDAZO[4,5-D]PYRIMIDINE///149297-77-8///3,7-Triazaindole///AC1L1ALN///bmse000454///SCHEMBL3157///ACMC-1C10Q///P55805_ALDRICH///P1655_SIGMA///CHEMBL302239///NSC753///SCHEMBL16858279///82580_FLUKA///CHEBI:35586///CHEBI:35588///CHEBI:35589///CTK0G9616///CTK4J5164///HMDB01366///7H-Imidazol[4,5-d]pyrimidine)///NSC-753///WLN: T56 BM DN FN HNJ///ZINC391913///ANW-17523///CI-279///SBB004288///ZINC00391913///AKOS006223506///AKOS015913555///AB03029///CS11899///MCULE-5098208325///QC-1484///AJ-21167///AK-46541///AN-43359///BR-46541///HE019832///HE301359///KB-80165///SC-09051///ST097427///ZB012117///AB0012579///DB-049810///KB-249886///LS-126410///4CH-007653///AM20080144///FT-0656827///LT03330124///P0541///ST24031575///3433-EP2269978A2///3433-EP2269985A2///3433-EP2269991A2///3433-EP2270008A1///3433-EP2270010A1///3433-EP2270015A1///3433-EP2270018A1///3433-EP2270505A1///3433-EP2272509A1///3433-EP2272517A1///3433-EP2272537A2///3433-EP2272813A2///3433-EP2272828A1///3433-EP2275395A2///3433-EP2275401A1///3433-EP2275411A2///3433-EP2275412A1///3433-EP2277876A1///3433-EP2279188A1///3433-EP2280000A1///3433-EP2280012A2///3433-EP2281563A1///3433-EP2281815A1///3433-EP2281818A1///3433-EP2281824A1///3433-EP2284150A2///3433-EP2284151A2///3433-EP2284152A2///3433-EP2284153A2///3433-EP2284155A2///3433-EP2284156A2///3433-EP2284157A1///3433-EP2284160A1///3433-EP2284164A2///3433-EP2284920A1///3433-EP2287140A2///3433-EP2287148A2///3433-EP2287150A2///3433-EP2289871A1///3433-EP2289890A1///3433-EP2289893A1///3433-EP2292586A2///3433-EP2292590A2///3433-EP2292593A2///3433-EP2292597A1///3433-EP2292604A2///3433-EP2292606A1///3433-EP2292614A1///3433-EP2292615A1///3433-EP2292617A1///3433-EP2292619A1///3433-EP2292630A1///3433-EP2295055A2///3433-EP2295416A2///3433-EP2295419A2///3433-EP2295429A1///3433-EP2295433A2///3433-EP2295441A2///3433-EP2295503A1///3433-EP2298732A1///3433-EP2298748A2///3433-EP2298755A1///3433-EP2298770A1///3433-EP2298780A1///3433-EP2301536A1///3433-EP2301538A1///3433-EP2301912A2///3433-EP2301913A1///3433-EP2301914A1///3433-EP2301916A2///3433-EP2301918A1///3433-EP2301928A1///3433-EP2301937A1///3433-EP2303883A1///3433-EP2305219A1///3433-EP2305250A1///3433-EP2305637A2///3433-EP2305640A2///3433-EP2305642A2///3433-EP2305643A1///3433-EP2305651A1///3433-EP2305668A1///3433-EP2305689A1///3433-EP2305808A1///3433-EP2308510A1///3433-EP2308562A2///3433-EP2308832A1///3433-EP2308833A2///3433-EP2308840A1///3433-EP2308848A1///3433-EP2308852A1///3433-EP2308854A1///3433-EP2308861A1///3433-EP2308863A1///3433-EP2311453A1///3433-EP2311455A1///3433-EP2311796A1///3433-EP2311797A1///3433-EP2311798A1///3433-EP2311799A1///3433-EP2311842A2///3433-EP2314588A1///3433-EP2314593A1///3433-EP2316452A1///3433-EP2316459A1///3433-EP2316470A2///3433-EP2316832A1///3433-EP2316833A1///3433-EP2316834A1///3433-EP2316974A1///3433-EP2371811A2///3433-EP2372804A1///3433-EP2374454A1///3433-EP2378585A1///3433-EP2380872A1///C15587///S-3174///72026-EP2308867A2///72026-EP2308870A2///103243-EP2301921A1///103243-EP2301926A1///138236-EP2292619A1///A804577///I14-4614///J-200113///1A6DB7C2-2EA6-42E1-B6EC-C3CC62C53D21///InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9///111055-93-7///273-25-6///273-26-7///915749-01-8",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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respectively.","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,6,8-9H","FJQLSMXKPJRYLC-UHFFFAOYSA-N",{"$nulls":5},"CPD-17102",142.0266087,"5-(dihydroxymethyl)furan-2-carbaldehyde","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,6,8-9H","FJQLSMXKPJRYLC-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,6,8-9H","FJQLSMXKPJRYLC-UHFFFAOYSA-N",0,1,0,86290101,"http://pubchem.ncbi.nlm.nih.gov/compound/86290101","chebi///metacyc","5-(dihydroxymethyl)furan-2-carbaldehyde///SCHEMBL4732744///CHEBI:83386///2-(dihydroxymethyl)-5-formylfuran///5-(dihydroxymethyl)-2-furaldehyde///5-(dihydroxymethyl)-2-furancarbaldehyde///5-(dihydroxymethyl)-2-furancarboxaldehyde///C20900",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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threose.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1","YTBSYETUWUMLBZ-QWWZWVQMSA-N",{"$nulls":5},"THREOSE",120.0422587,"Threose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1","YTBSYETUWUMLBZ-QWWZWVQMSA-N",0,1,0,439665,"http://pubchem.ncbi.nlm.nih.gov/compound/439665","chebi///metacyc","Threose///D-Threose///D-(-)-Threose///(2S,3R)-2,3,4-trihydroxybutanal///UNII-4EHO9A06LX///29884-64-8///Threotetrose///DL-Threose///d(-)-threose///Threose, DL-///Butanal, 2,3,4-trihydroxy-, (2R,3S)-rel-///(+/-)-Threose///Threose, (+/-)-///AC1L97SQ///4EHO9A06LX///SCHEMBL23308///T7392_SIGMA///CHEBI:28587///EINECS 202-418-0///CT-400///ZINC18185147///AKOS015905458///WURCS=1.0/1,0/[o12h]///AJ-70435///AK122100///KB-206603///9B9D25D1-BACD-403A-8BFD-5F1BEFD8B9B3///J-200001///UNII-B74AT64234 component 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202-418-0///CT-400///ZINC18185147///AKOS015905458///WURCS=1.0/1,0/[o12h]///AJ-70435///AK122100///KB-206603///9B9D25D1-BACD-403A-8BFD-5F1BEFD8B9B3///J-200001///UNII-B74AT64234 component YTBSYETUWUMLBZ-QWWZWVQMSA-N",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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(3S)-///AC1NUSP8///WKK1W5B83O///SCHEMBL439347///56845_FLUKA///56845_SIGMA///CHEBI:27913///HMDB06293///ZINC901231///(3S)-1,3,4-Trihydroxy-2-butanone///CA000104///OR036855///C02045///W-203014",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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5-position.","C5H6N2O3","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088",null,null,"CPD-254",142.0378421,"5-Hydroxymethyluracil","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",0,1,0,78168,"http://pubchem.ncbi.nlm.nih.gov/compound/78168","msmls///chebi///metacyc///hmdb","5-Hydroxymethyluracil///4433-40-3///5-(Hydroxymethyl)uracil///5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE///5-Oxymethyluracil///5-Hydroxymethyl uracil///5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione///Uracil, 5-(hydroxymethyl)-///4-Methyl-5-oxyuracil///a-Hydroxythymine///5-Hydroxymethyl-1H-pyrimidine-2,4-dione///alpha-Hydroxythymine///5-(hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione///5-(hydroxymethyl)-1H-pyrimidine-2,4-dione///Thymine, alpha-hydroxy-///2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///Thymine, .alpha.-hydroxy-///JDBGXEHEIRGOBU-UHFFFAOYSA-N///EINECS 224-636-5///NSC 20901///5-(Hydroxymethyl)pyrimidine-2,4-diol///2,4-Dihydroxy-5-hydroxymethylpyrimidine///AI3-62720///5-(hydroxymethyl)-2,4(1h,3h)-pyrimidindion///5-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione///HMU///5-?(HYDROXYMETHYL)-?2,?4(1H,?3H)-?PYRIMIDINEDIONE///5-methyloluracil///hydroxymethyluracil///zlchem 397///ACMC-20a4qt///AC1L2UMY///AC1Q6CHY///hydroxymethylpyrimidinedione///SCHEMBL44459///KSC493C9D///UNII-590TQ3GL34///5-(Hydroxymethyl)uracil 99%///CCRIS 8815///SCHEMBL5744433///5-HYDROXY METHYL URACIL///STOCK1N-27060///CHEBI:16964///CTK3J3191///HMDB00469///ZLC0245///590TQ3GL34///HMS1619D05///HMS3649O14///ZINC114121///EBD20644///NSC20901///ANW-57075///AR-1G5614///CH-269///MFCD00006070///NSC-20901///SBB000084///STL453062///ZINC00114121///AKOS002270843///AKOS022634000///AN-8058///CL23683///HD-0707///HP21209///MCULE-2866555326///QC-4077///RP09852///5-(Hydroxymethyl)-2,4-pyrimidinediol #///AJ-11466///BC678661///CJ-00833///HC210234///HE009516///HE283475///HE283476///HE343589///KB-43420///SC-09042///ST025229///ZB003847///AB0100791///DB-008902///LS-158692///2,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///FT-0619713///ST24029294///5-hydroxymethyl-2,4(1H,3H)-pyrimidinedione///C03088///X-2066///I14-1420///W-106201///F3096-1963",null,53526,"CHEBI:16964","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16964","A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position.","C5H6N2O3","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088",null,null,"CPD-254",142.0378421,"5-Hydroxymethyluracil","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",0,1,0,78168,"http://pubchem.ncbi.nlm.nih.gov/compound/78168","msmls///chebi///metacyc///hmdb","5-Hydroxymethyluracil///4433-40-3///5-(Hydroxymethyl)uracil///5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE///5-Oxymethyluracil///5-Hydroxymethyl uracil///5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione///Uracil, 5-(hydroxymethyl)-///4-Methyl-5-oxyuracil///a-Hydroxythymine///5-Hydroxymethyl-1H-pyrimidine-2,4-dione///alpha-Hydroxythymine///5-(hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione///5-(hydroxymethyl)-1H-pyrimidine-2,4-dione///Thymine, alpha-hydroxy-///2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///Thymine, .alpha.-hydroxy-///JDBGXEHEIRGOBU-UHFFFAOYSA-N///EINECS 224-636-5///NSC 20901///5-(Hydroxymethyl)pyrimidine-2,4-diol///2,4-Dihydroxy-5-hydroxymethylpyrimidine///AI3-62720///5-(hydroxymethyl)-2,4(1h,3h)-pyrimidindion///5-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione///HMU///5-?(HYDROXYMETHYL)-?2,?4(1H,?3H)-?PYRIMIDINEDIONE///5-methyloluracil///hydroxymethyluracil///zlchem 397///ACMC-20a4qt///AC1L2UMY///AC1Q6CHY///hydroxymethylpyrimidinedione///SCHEMBL44459///KSC493C9D///UNII-590TQ3GL34///5-(Hydroxymethyl)uracil 99%///CCRIS 8815///SCHEMBL5744433///5-HYDROXY METHYL URACIL///STOCK1N-27060///CHEBI:16964///CTK3J3191///HMDB00469///ZLC0245///590TQ3GL34///HMS1619D05///HMS3649O14///ZINC114121///EBD20644///NSC20901///ANW-57075///AR-1G5614///CH-269///MFCD00006070///NSC-20901///SBB000084///STL453062///ZINC00114121///AKOS002270843///AKOS022634000///AN-8058///CL23683///HD-0707///HP21209///MCULE-2866555326///QC-4077///RP09852///5-(Hydroxymethyl)-2,4-pyrimidinediol #///AJ-11466///BC678661///CJ-00833///HC210234///HE009516///HE283475///HE283476///HE343589///KB-43420///SC-09042///ST025229///ZB003847///AB0100791///DB-008902///LS-158692///2,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///FT-0619713///ST24029294///5-hydroxymethyl-2,4(1H,3H)-pyrimidinedione///C03088///X-2066///I14-1420///W-106201///F3096-1963",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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3387.05126953125), (106.53917694091797, 3713.47119140625), (108.03923797607422, 3230.560791015625), (111.03983306884766, 22150.13671875), (111.55031585693359, 3461.7763671875), (113.071533203125, 5660.72509765625), (118.96767425537109, 21479.111328125), (119.03147125244141, 4198.92626953125), (120.02405548095703, 1004926.0), (120.55536651611328, 5073.07080078125), (121.02840423583984, 12381.8173828125), (122.02825164794922, 3050.72998046875), (125.0238037109375, 48446.60546875), (139.01786804199219, 35388.7109375), (141.98362731933594, 3845.570068359375), (142.15965270996094, 3280.94140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LOUGYXZSURQALL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000522301,"LOUGYXZSURQALL-UHFFFAOYSA-N",69583,"CHEBI:86347","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86347","A  hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397",null,120.0422587,"2,3-dihydroxybutanoic acid","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N",0,1,0,250402,"http://pubchem.ncbi.nlm.nih.gov/compound/250402","chebi///lipidmaps","2,3-dihydroxybutanoic acid///4-deoxy-erythronic acid///3413-97-6///4-Deoxyerythronate///4-deoxy-Erythronate///2,3-erythro-Dihydroxybutyric acid///(R*,R*)-2,3-dihydroxy-Butanoate///(2R,3R)-2,3-dihydroxybutanoic acid///(R*,R*)-2,3-dihydroxy-Butanoic acid///NSC69870///(2R,3S)-2,3-DIHYDROXY-BUTANOIC ACID///AC1L5HLL///AC1Q2BRE///2,3-dihydroxybutyric acid///NCIOpen2_000377///2,3-dihydroxy-butanoic acid///SCHEMBL242912///CHEBI:86347///CTK1C5635///(R*,R*)-2,3-dihydroxybutanoate///5057-93-2///LMFA01050397///NSC-69870///NSC109150///NSC181495///(R*,R*)-2,3-dihydroxybutanoic acid///AKOS006378224///NSC-109150///NSC-181495///OR095007///759-06-8",null,69583,"CHEBI:86347","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86347","A  hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397",null,120.0422587,"2,3-dihydroxybutanoic acid","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N",0,1,0,250402,"http://pubchem.ncbi.nlm.nih.gov/compound/250402","chebi///lipidmaps","2,3-dihydroxybutanoic acid///4-deoxy-erythronic acid///3413-97-6///4-Deoxyerythronate///4-deoxy-Erythronate///2,3-erythro-Dihydroxybutyric acid///(R*,R*)-2,3-dihydroxy-Butanoate///(2R,3R)-2,3-dihydroxybutanoic acid///(R*,R*)-2,3-dihydroxy-Butanoic acid///NSC69870///(2R,3S)-2,3-DIHYDROXY-BUTANOIC ACID///AC1L5HLL///AC1Q2BRE///2,3-dihydroxybutyric acid///NCIOpen2_000377///2,3-dihydroxy-butanoic acid///SCHEMBL242912///CHEBI:86347///CTK1C5635///(R*,R*)-2,3-dihydroxybutanoate///5057-93-2///LMFA01050397///NSC-69870///NSC109150///NSC181495///(R*,R*)-2,3-dihydroxybutanoic acid///AKOS006378224///NSC-109150///NSC-181495///OR095007///759-06-8",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.972129821777344, 2359.18701171875), (56.050514221191406, 3905.905517578125), (56.965816497802734, 1494164.375), (58.505439758300781, 379541.4375), (58.536960601806641, 2659.93603515625), (58.961933135986328, 2465.6416015625), (59.006996154785156, 6152.60693359375), (59.507560729980469, 4074.08056640625), (60.504371643066406, 5865.27490234375), (60.958667755126953, 37303.71875), (60.987449645996094, 14850.3427734375), (61.008132934570312, 193573.875), (61.509952545166016, 5513.24560546875), (64.505378723144531, 4267.20458984375), (67.5107421875, 390636.40625), (68.012504577636719, 4038.712646484375), (68.513099670410156, 3931.326416015625), (69.034530639648438, 11605.6279296875), (69.509262084960938, 5731.20947265625), (70.013442993164062, 2251832.75), (70.066169738769531, 3580.944091796875), (70.511802673339844, 5708.9384765625), (70.515167236328125, 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(93.015975952148438, 12028.7802734375), (94.023880004882812, 32961.03125), (96.52679443359375, 3851.83544921875), (97.008308410644531, 206435.078125), (97.029052734375, 68890.640625), (97.992164611816406, 21895.150390625), (98.060890197753906, 25130.15625), (99.034049987792969, 21346.0390625), (99.531784057617188, 495554.84375), (100.02362060546875, 3818.221923828125), (100.03428649902344, 23727.0859375), (100.0419921875, 14257.828125), (102.01374053955078, 60183.875), (102.03445434570312, 100850.609375), (102.05532836914062, 11683.4296875), (102.09184265136719, 18836.11328125), (102.53585815429688, 4372.501953125), (102.97083282470703, 3685.683349609375), (105.03394317626953, 4905.47265625), (106.04216003417969, 5480.314453125), (106.53969573974609, 12085.455078125), (111.03962707519531, 35688.17578125), (113.07156372070312, 6979.60693359375), (115.02836608886719, 4229.85546875), (118.96781158447266, 14874.8984375), (119.03117370605469, 4937.46826171875), (120.02412414550781, 834645.875), (120.55514526367188, 4147.2578125), (120.96527862548828, 2976.604736328125), (121.02796173095703, 12700.6474609375), (122.02858734130859, 3141.7802734375), (125.02385711669922, 61663.6640625), (130.03427124023438, 5738.3564453125), (139.01821899414062, 41789.17578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YTBSYETUWUMLBZ-IUYQGCFVSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.33e-05,"d":"6.33E-05"},"YTBSYETUWUMLBZ-IUYQGCFVSA-N",150268,"CHEBI:27904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27904","The D-enantiomer of erythrose.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1","YTBSYETUWUMLBZ-IUYQGCFVSA-N",{"$nulls":5},"ERYTHROSE",120.0422587,"Erythrose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1","YTBSYETUWUMLBZ-IUYQGCFVSA-N",0,1,0,94176,"http://pubchem.ncbi.nlm.nih.gov/compound/94176","chebi///metacyc","Erythrose///D-(-)-Erythrose///D-Erythrose///(2R,3R)-2,3,4-trihydroxybutanal///583-50-6///D-erythro-tetrose///UNII-X3EI0WE8Q4///YTBSYETUWUMLBZ-IUYQGCFVSA-N///(R*,R*)-2,3,4-Trihydroxybutanal///Butanal, 2,3,4-trihydroxy-, (R*,R*)-///1758-51-6///D- -ERYTHROSE///AC1L3RO2///X3EI0WE8Q4///SCHEMBL42624///E7625_SIGMA///D-(&#8722;)-Erythrose///45681_FLUKA///CHEBI:27904///CTK4D6017///EINECS 209-505-2///KM0192///MFCD00006970///AKOS016011079///ZINC100006628///WURCS=1.0/1,0/[o22h]///AJ-70436///AK122099///CA005386///LS-45386///DB-007401///KB-206385///TR-020282///Butanal, 2,3,4-trihydroxy-, (2R,3R)-///LT03328623///Butanal,2,3,4-trihydroxy-, (2R,3R)-rel-///B1552B3E-262B-4CEF-A0A9-79C534BCEE4E///UNII-756EZ12FT6 component YTBSYETUWUMLBZ-IUYQGCFVSA-N///29825-68-1",null,150268,"CHEBI:27904","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27904","The D-enantiomer of erythrose.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1","YTBSYETUWUMLBZ-IUYQGCFVSA-N",{"$nulls":5},"ERYTHROSE",120.0422587,"Erythrose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1","YTBSYETUWUMLBZ-IUYQGCFVSA-N",0,1,0,94176,"http://pubchem.ncbi.nlm.nih.gov/compound/94176","chebi///metacyc","Erythrose///D-(-)-Erythrose///D-Erythrose///(2R,3R)-2,3,4-trihydroxybutanal///583-50-6///D-erythro-tetrose///UNII-X3EI0WE8Q4///YTBSYETUWUMLBZ-IUYQGCFVSA-N///(R*,R*)-2,3,4-Trihydroxybutanal///Butanal, 2,3,4-trihydroxy-, (R*,R*)-///1758-51-6///D- -ERYTHROSE///AC1L3RO2///X3EI0WE8Q4///SCHEMBL42624///E7625_SIGMA///D-(&#8722;)-Erythrose///45681_FLUKA///CHEBI:27904///CTK4D6017///EINECS 209-505-2///KM0192///MFCD00006970///AKOS016011079///ZINC100006628///WURCS=1.0/1,0/[o22h]///AJ-70436///AK122099///CA005386///LS-45386///DB-007401///KB-206385///TR-020282///Butanal, 2,3,4-trihydroxy-, (2R,3R)-///LT03328623///Butanal,2,3,4-trihydroxy-, (2R,3R)-rel-///B1552B3E-262B-4CEF-A0A9-79C534BCEE4E///UNII-756EZ12FT6 component YTBSYETUWUMLBZ-IUYQGCFVSA-N///29825-68-1",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.598911285400391, 2482.552734375), (53.258411407470703, 3304.41357421875), (53.940383911132812, 2113.14208984375), (55.055229187011719, 2353.22216796875), (55.718944549560547, 2350.394287109375), (56.965785980224609, 1568204.125), (58.505416870117188, 436774.5), (58.961997985839844, 3585.957275390625), (59.007099151611328, 3152.09814453125), (59.984329223632812, 2596.808349609375), (60.504280090332031, 13037.6171875), (60.958656311035156, 33216.96875), (60.987468719482422, 16149.966796875), (61.008068084716797, 182039.71875), (61.040794372558594, 3310.96826171875), (61.509880065917969, 6154.572265625), (64.270736694335938, 2593.972900390625), (64.505302429199219, 2950.7060546875), (67.510734558105469, 415819.15625), (68.012420654296875, 13091.572265625), (70.013404846191406, 2476978.5), (70.51177978515625, 8654.3203125), 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(111.03971862792969, 27515.861328125), (113.07135009765625, 5717.861328125), (114.79359436035156, 3187.284423828125), (115.03762054443359, 4374.75146484375), (116.00244903564453, 4426.5029296875), (118.96778869628906, 14666.66796875), (119.05007171630859, 3235.740966796875), (119.96872711181641, 2851.883544921875), (120.02407073974609, 679337.125), (120.55506134033203, 4226.74609375), (121.02811431884766, 5860.0458984375), (125.02362823486328, 45375.00390625), (130.03349304199219, 4767.37158203125), (139.01841735839844, 49247.68359375), (142.05119323730469, 4787.947265625), (142.06977844238281, 3858.24072265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JDBGXEHEIRGOBU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00204588,"JDBGXEHEIRGOBU-UHFFFAOYSA-N",53526,"CHEBI:16964","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16964","A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position.","C5H6N2O3","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088",null,null,"CPD-254",142.0378421,"5-Hydroxymethyluracil","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",0,1,0,78168,"http://pubchem.ncbi.nlm.nih.gov/compound/78168","msmls///chebi///metacyc///hmdb","5-Hydroxymethyluracil///4433-40-3///5-(Hydroxymethyl)uracil///5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE///5-Oxymethyluracil///5-Hydroxymethyl uracil///5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione///Uracil, 5-(hydroxymethyl)-///4-Methyl-5-oxyuracil///a-Hydroxythymine///5-Hydroxymethyl-1H-pyrimidine-2,4-dione///alpha-Hydroxythymine///5-(hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione///5-(hydroxymethyl)-1H-pyrimidine-2,4-dione///Thymine, alpha-hydroxy-///2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///Thymine, .alpha.-hydroxy-///JDBGXEHEIRGOBU-UHFFFAOYSA-N///EINECS 224-636-5///NSC 20901///5-(Hydroxymethyl)pyrimidine-2,4-diol///2,4-Dihydroxy-5-hydroxymethylpyrimidine///AI3-62720///5-(hydroxymethyl)-2,4(1h,3h)-pyrimidindion///5-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione///HMU///5-?(HYDROXYMETHYL)-?2,?4(1H,?3H)-?PYRIMIDINEDIONE///5-methyloluracil///hydroxymethyluracil///zlchem 397///ACMC-20a4qt///AC1L2UMY///AC1Q6CHY///hydroxymethylpyrimidinedione///SCHEMBL44459///KSC493C9D///UNII-590TQ3GL34///5-(Hydroxymethyl)uracil 99%///CCRIS 8815///SCHEMBL5744433///5-HYDROXY METHYL URACIL///STOCK1N-27060///CHEBI:16964///CTK3J3191///HMDB00469///ZLC0245///590TQ3GL34///HMS1619D05///HMS3649O14///ZINC114121///EBD20644///NSC20901///ANW-57075///AR-1G5614///CH-269///MFCD00006070///NSC-20901///SBB000084///STL453062///ZINC00114121///AKOS002270843///AKOS022634000///AN-8058///CL23683///HD-0707///HP21209///MCULE-2866555326///QC-4077///RP09852///5-(Hydroxymethyl)-2,4-pyrimidinediol #///AJ-11466///BC678661///CJ-00833///HC210234///HE009516///HE283475///HE283476///HE343589///KB-43420///SC-09042///ST025229///ZB003847///AB0100791///DB-008902///LS-158692///2,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///FT-0619713///ST24029294///5-hydroxymethyl-2,4(1H,3H)-pyrimidinedione///C03088///X-2066///I14-1420///W-106201///F3096-1963",null,53526,"CHEBI:16964","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16964","A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position.","C5H6N2O3","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088",null,null,"CPD-254",142.0378421,"5-Hydroxymethyluracil","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",0,1,0,78168,"http://pubchem.ncbi.nlm.nih.gov/compound/78168","msmls///chebi///metacyc///hmdb","5-Hydroxymethyluracil///4433-40-3///5-(Hydroxymethyl)uracil///5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE///5-Oxymethyluracil///5-Hydroxymethyl uracil///5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione///Uracil, 5-(hydroxymethyl)-///4-Methyl-5-oxyuracil///a-Hydroxythymine///5-Hydroxymethyl-1H-pyrimidine-2,4-dione///alpha-Hydroxythymine///5-(hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione///5-(hydroxymethyl)-1H-pyrimidine-2,4-dione///Thymine, alpha-hydroxy-///2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///Thymine, .alpha.-hydroxy-///JDBGXEHEIRGOBU-UHFFFAOYSA-N///EINECS 224-636-5///NSC 20901///5-(Hydroxymethyl)pyrimidine-2,4-diol///2,4-Dihydroxy-5-hydroxymethylpyrimidine///AI3-62720///5-(hydroxymethyl)-2,4(1h,3h)-pyrimidindion///5-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione///HMU///5-?(HYDROXYMETHYL)-?2,?4(1H,?3H)-?PYRIMIDINEDIONE///5-methyloluracil///hydroxymethyluracil///zlchem 397///ACMC-20a4qt///AC1L2UMY///AC1Q6CHY///hydroxymethylpyrimidinedione///SCHEMBL44459///KSC493C9D///UNII-590TQ3GL34///5-(Hydroxymethyl)uracil 99%///CCRIS 8815///SCHEMBL5744433///5-HYDROXY METHYL URACIL///STOCK1N-27060///CHEBI:16964///CTK3J3191///HMDB00469///ZLC0245///590TQ3GL34///HMS1619D05///HMS3649O14///ZINC114121///EBD20644///NSC20901///ANW-57075///AR-1G5614///CH-269///MFCD00006070///NSC-20901///SBB000084///STL453062///ZINC00114121///AKOS002270843///AKOS022634000///AN-8058///CL23683///HD-0707///HP21209///MCULE-2866555326///QC-4077///RP09852///5-(Hydroxymethyl)-2,4-pyrimidinediol #///AJ-11466///BC678661///CJ-00833///HC210234///HE009516///HE283475///HE283476///HE343589///KB-43420///SC-09042///ST025229///ZB003847///AB0100791///DB-008902///LS-158692///2,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///FT-0619713///ST24029294///5-hydroxymethyl-2,4(1H,3H)-pyrimidinedione///C03088///X-2066///I14-1420///W-106201///F3096-1963",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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4-position.","C8H8O","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758",null,null,"CPD-8773",120.0575149,"p-Tolualdehyde","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N",0,1,0,7725,"http://pubchem.ncbi.nlm.nih.gov/compound/7725","chebi///wikidata///metacyc///hmdb","p-Tolualdehyde///4-METHYLBENZALDEHYDE///104-87-0///4-Tolualdehyde///p-Formyltoluene///p-Tolylaldehyde///p-Toluylaldehyde///para-Tolualdehyde///p-Methylbenzaldehyde///Benzaldehyde, 4-methyl-///para-Methylbenzaldehyde///para-Toluyl aldehyde///4-Methyl-Benzaldehyde///4-Toluylaldehyde///PTAL///4-Toluicaldehyde///NSC 2224///UNII-GAX22QZ28Q///CCRIS 2942///CHEMBL190927///CHEBI:28617///HSDB 5361///FXLOVSHXALFLKQ-UHFFFAOYSA-N///EINECS 203-246-9///AI3-24380///Tolualdehydes///p-tolu-aldehyde///4-Formyltoluene///p-toluenealdehyde///p-toluic aldehyde///p-tolyl-methanone///p-Tolualdehyde, c///4-methyl benzaldehyde///p-4-methylbenzaldehyde///PubChem15497///ACMC-1BNIE///AC1L1PER///AC1Q2LUR///TOLUALDEHYDE, P-///bmse000527///DSSTox_CID_21520///GAX22QZ28Q///DSSTox_GSID_41520///SCHEMBL29171///T35602_ALDRICH///KSC211Q5P///W306800_ALDRICH///Jsp000473///89850_FLUKA///TIMTEC-BB SBB040232///NSC2224///ZINC896404///METHYL, (4-FORMYLPHENYL)-///NSC-2224///AKOS BBS-00003200///Tox21_304012///ANW-15131///BDBM50159265///LABOTEST-BB LT00930011///LABOTEST-BB LT03333783///ZINC00896404///AKOS000119345///AS02824///MCULE-2461351642///PS-5663///RP19375///TRA0056352///NCGC00357225-01///AC-16956///AJ-24233///AK-65210///AN-24696///BC211019///CAS-104-87-0///CJ-04490///LS-25098///OR034328///OR196956///OR196957///OR243068///ZB015084///DB-003768///ST2418483///TR-001051///FT-0652962///LT00930011///T0259///C06758///A801081///3B4-1127///I01-5966///W-108803///F2190-0585///UNII-ALC105UA3K component FXLOVSHXALFLKQ-UHFFFAOYSA-N///InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H",null,32474,"CHEBI:28617","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28617","A tolualdehyde compound with the methyl substituent at the 4-position.","C8H8O","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758",null,null,"CPD-8773",120.0575149,"p-Tolualdehyde","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N",0,1,0,7725,"http://pubchem.ncbi.nlm.nih.gov/compound/7725","chebi///wikidata///metacyc///hmdb","p-Tolualdehyde///4-METHYLBENZALDEHYDE///104-87-0///4-Tolualdehyde///p-Formyltoluene///p-Tolylaldehyde///p-Toluylaldehyde///para-Tolualdehyde///p-Methylbenzaldehyde///Benzaldehyde, 4-methyl-///para-Methylbenzaldehyde///para-Toluyl aldehyde///4-Methyl-Benzaldehyde///4-Toluylaldehyde///PTAL///4-Toluicaldehyde///NSC 2224///UNII-GAX22QZ28Q///CCRIS 2942///CHEMBL190927///CHEBI:28617///HSDB 5361///FXLOVSHXALFLKQ-UHFFFAOYSA-N///EINECS 203-246-9///AI3-24380///Tolualdehydes///p-tolu-aldehyde///4-Formyltoluene///p-toluenealdehyde///p-toluic aldehyde///p-tolyl-methanone///p-Tolualdehyde, c///4-methyl benzaldehyde///p-4-methylbenzaldehyde///PubChem15497///ACMC-1BNIE///AC1L1PER///AC1Q2LUR///TOLUALDEHYDE, P-///bmse000527///DSSTox_CID_21520///GAX22QZ28Q///DSSTox_GSID_41520///SCHEMBL29171///T35602_ALDRICH///KSC211Q5P///W306800_ALDRICH///Jsp000473///89850_FLUKA///TIMTEC-BB SBB040232///NSC2224///ZINC896404///METHYL, (4-FORMYLPHENYL)-///NSC-2224///AKOS BBS-00003200///Tox21_304012///ANW-15131///BDBM50159265///LABOTEST-BB LT00930011///LABOTEST-BB LT03333783///ZINC00896404///AKOS000119345///AS02824///MCULE-2461351642///PS-5663///RP19375///TRA0056352///NCGC00357225-01///AC-16956///AJ-24233///AK-65210///AN-24696///BC211019///CAS-104-87-0///CJ-04490///LS-25098///OR034328///OR196956///OR196957///OR243068///ZB015084///DB-003768///ST2418483///TR-001051///FT-0652962///LT00930011///T0259///C06758///A801081///3B4-1127///I01-5966///W-108803///F2190-0585///UNII-ALC105UA3K component FXLOVSHXALFLKQ-UHFFFAOYSA-N///InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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5-position.","C5H6N2O3","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088",null,null,"CPD-254",142.0378421,"5-Hydroxymethyluracil","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",0,1,0,78168,"http://pubchem.ncbi.nlm.nih.gov/compound/78168","msmls///chebi///metacyc///hmdb","5-Hydroxymethyluracil///4433-40-3///5-(Hydroxymethyl)uracil///5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE///5-Oxymethyluracil///5-Hydroxymethyl uracil///5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione///Uracil, 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5-position.","C5H6N2O3","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088",null,null,"CPD-254",142.0378421,"5-Hydroxymethyluracil","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",0,1,0,78168,"http://pubchem.ncbi.nlm.nih.gov/compound/78168","msmls///chebi///metacyc///hmdb","5-Hydroxymethyluracil///4433-40-3///5-(Hydroxymethyl)uracil///5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE///5-Oxymethyluracil///5-Hydroxymethyl uracil///5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione///Uracil, 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(120.02405548095703, 417753.96875), (120.55516052246094, 2829.041015625), (120.98111724853516, 2959.4892578125), (121.02749633789062, 4996.52734375), (125.02392578125, 25403.9140625), (128.62062072753906, 2643.68896484375), (130.03395080566406, 3142.15234375), (133.37867736816406, 3329.18701171875), (139.01785278320312, 36389.3203125), (142.05032348632812, 3021.1328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DZAIOXUZHHTJKN-VKHMYHEASA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.75e-05,"d":"6.75E-05"},"DZAIOXUZHHTJKN-VKHMYHEASA-N",26507,{"$nulls":3},"C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/m0/s1","DZAIOXUZHHTJKN-VKHMYHEASA-N",{"$nulls":3},"LMFA01050378","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050378",null,120.0422587,"3S,4-dihydroxy-butyric acid","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)","DZAIOXUZHHTJKN-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/m0/s1","DZAIOXUZHHTJKN-VKHMYHEASA-N",0,1,0,10920498,"http://pubchem.ncbi.nlm.nih.gov/compound/10920498","lipidmaps","3S,4-dihydroxy-butyric acid///3S,4-dihydroxy-butanoic acid///(S)-3,4-Dihydroxybutyric acid///SCHEMBL3447372///CTK7J7385///ZINC3593479///LMFA01050378///AKOS006375852",null,26507,{"$nulls":3},"C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/m0/s1","DZAIOXUZHHTJKN-VKHMYHEASA-N",{"$nulls":3},"LMFA01050378","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050378",null,120.0422587,"3S,4-dihydroxy-butyric acid","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)","DZAIOXUZHHTJKN-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/m0/s1","DZAIOXUZHHTJKN-VKHMYHEASA-N",0,1,0,10920498,"http://pubchem.ncbi.nlm.nih.gov/compound/10920498","lipidmaps","3S,4-dihydroxy-butyric acid///3S,4-dihydroxy-butanoic acid///(S)-3,4-Dihydroxybutyric acid///SCHEMBL3447372///CTK7J7385///ZINC3593479///LMFA01050378///AKOS006375852",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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It has been isolated from the fungus Aspergillus oryzae.","C6H6O4","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",142.0266087,"kojic acid","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",0,1,0,3840,"http://pubchem.ncbi.nlm.nih.gov/compound/3840","chebi///wikidata///metacyc///hmdb","kojic acid///501-30-4///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one///5-Hydroxy-2-(hydroxymethyl)-4-pyrone///5-Hydroxy-2-hydroxymethyl-4-pyrone///2-Hydroxymethyl-5-hydroxy-gamma-pyrone///5-hydroxy-2-(hydroxymethyl)pyran-4-one///4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-///5-Hydroxy-2-hydroxymethyl-4H-4-pyranone///UNII-6K23F1TT52///CCRIS 4131///CHEMBL287556///2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one///CHEBI:43572///NSC1942///BEJNERDRQOWKJM-UHFFFAOYSA-N///NSC 1942///EINECS 207-922-4///MFCD00006580///5-Hydroxy-2-hydroxymethyl-pyran-4-one///BRN 0120895///NCGC00017325-03///NCGC00017325-06///5-Hydroxy-2-hydroxymethyl-4H-pyran-4-one///AI3-02549///Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)///DSSTox_CID_20236///DSSTox_RID_79455///DSSTox_GSID_40236///CAS-501-30-4///Kojisaeure///Kojicacid///acido kojico///Kojic Acid Solution///Spectrum_000191///AC1Q7BYS///AC1Q7BYT///Spectrum2_001828///Spectrum3_001704///Spectrum4_000571///Spectrum5_001085///AC1L1GU2///Oprea1_038773///SCHEMBL36895///BSPBio_003288///KBioGR_001002///KBioSS_000671///BIDD:ER0501///DivK1c_000923///K3125_SIGMA///SPBio_001875///MEGxm0_000388///WLN: T6O DVJ B1Q EQ///60890_FLUKA///ACon1_000622///BEJNERDRQOWKJM-UHFFFAOYSA-///HMS502O05///HSDB 7664///KBio1_000923///KBio2_000671///KBio2_003239///KBio2_005807///KBio3_002508///NINDS_000923///6K23F1TT52///BB_NC-0714///HMS3604L04///KUC106760N///EBD70941///NSC-1942///TNP00261///Tox21_110814///Tox21_113449///ANW-46611///BBL010645///BDBM50031467///CCG-38458///DNC006043///SBB005397///STK801688///ZINC13831818///2-Hydroxymethyl-5-hydroxy-|A-pyrone///5-hydroxy-2-hydroxymethylpyran-4-one///2-Hydroxymethyl-5-Hydroxy-??-Pyrone///2-Hydroxymethyl-5-hydroxy-beta-pyrone///AKOS000120649///Tox21_110814_1///5-Hydroxy-2-(hydroxymethyl)-4-pyrond///CS11536///DB01759///MCULE-1079267668///IDI1_000923///SMP1_000171///NCGC00017325-01///NCGC00017325-02///NCGC00017325-04///NCGC00017325-05///NCGC00142361-01///NCGC00168903-01///NCGC00168903-02///NCGC00181145-01///AC-11658///AJ-64461///AK-84878///AN-45363///CJ-14474///H802///HE009515///HE302958///KB-53041///KSC-11-228-2///SC-81009///ST019399///2-HYDROXYMETHYL-5-HYDROXY-4-PYRONE///2-Hydroxymethyl-5-hydroxy-4H-pyran-4-one///AB0010492///KB-197735///LS-127450///ST2412032///FT-0081379///FT-0627581///K0010///K0012///C14516///M-6079///5-18-02-00516 (Beilstein Handbook Reference)///T5832731///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one Solution///C65A72E0-0E46-4AF4-AA68-178ECA2E5FCC///I14-19021///F0001-1307///Kojic acid pound>>5-hydroxy-2-(hydroxymethyl)-4h-pyran-4-on///InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2///123712-78-7",null,8198,"CHEBI:43572","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43572","A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C6H6O4","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",142.0266087,"kojic acid","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",0,1,0,3840,"http://pubchem.ncbi.nlm.nih.gov/compound/3840","chebi///wikidata///metacyc///hmdb","kojic acid///501-30-4///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one///5-Hydroxy-2-(hydroxymethyl)-4-pyrone///5-Hydroxy-2-hydroxymethyl-4-pyrone///2-Hydroxymethyl-5-hydroxy-gamma-pyrone///5-hydroxy-2-(hydroxymethyl)pyran-4-one///4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-///5-Hydroxy-2-hydroxymethyl-4H-4-pyranone///UNII-6K23F1TT52///CCRIS 4131///CHEMBL287556///2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one///CHEBI:43572///NSC1942///BEJNERDRQOWKJM-UHFFFAOYSA-N///NSC 1942///EINECS 207-922-4///MFCD00006580///5-Hydroxy-2-hydroxymethyl-pyran-4-one///BRN 0120895///NCGC00017325-03///NCGC00017325-06///5-Hydroxy-2-hydroxymethyl-4H-pyran-4-one///AI3-02549///Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)///DSSTox_CID_20236///DSSTox_RID_79455///DSSTox_GSID_40236///CAS-501-30-4///Kojisaeure///Kojicacid///acido kojico///Kojic Acid Solution///Spectrum_000191///AC1Q7BYS///AC1Q7BYT///Spectrum2_001828///Spectrum3_001704///Spectrum4_000571///Spectrum5_001085///AC1L1GU2///Oprea1_038773///SCHEMBL36895///BSPBio_003288///KBioGR_001002///KBioSS_000671///BIDD:ER0501///DivK1c_000923///K3125_SIGMA///SPBio_001875///MEGxm0_000388///WLN: T6O DVJ B1Q EQ///60890_FLUKA///ACon1_000622///BEJNERDRQOWKJM-UHFFFAOYSA-///HMS502O05///HSDB 7664///KBio1_000923///KBio2_000671///KBio2_003239///KBio2_005807///KBio3_002508///NINDS_000923///6K23F1TT52///BB_NC-0714///HMS3604L04///KUC106760N///EBD70941///NSC-1942///TNP00261///Tox21_110814///Tox21_113449///ANW-46611///BBL010645///BDBM50031467///CCG-38458///DNC006043///SBB005397///STK801688///ZINC13831818///2-Hydroxymethyl-5-hydroxy-|A-pyrone///5-hydroxy-2-hydroxymethylpyran-4-one///2-Hydroxymethyl-5-Hydroxy-??-Pyrone///2-Hydroxymethyl-5-hydroxy-beta-pyrone///AKOS000120649///Tox21_110814_1///5-Hydroxy-2-(hydroxymethyl)-4-pyrond///CS11536///DB01759///MCULE-1079267668///IDI1_000923///SMP1_000171///NCGC00017325-01///NCGC00017325-02///NCGC00017325-04///NCGC00017325-05///NCGC00142361-01///NCGC00168903-01///NCGC00168903-02///NCGC00181145-01///AC-11658///AJ-64461///AK-84878///AN-45363///CJ-14474///H802///HE009515///HE302958///KB-53041///KSC-11-228-2///SC-81009///ST019399///2-HYDROXYMETHYL-5-HYDROXY-4-PYRONE///2-Hydroxymethyl-5-hydroxy-4H-pyran-4-one///AB0010492///KB-197735///LS-127450///ST2412032///FT-0081379///FT-0627581///K0010///K0012///C14516///M-6079///5-18-02-00516 (Beilstein Handbook Reference)///T5832731///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one Solution///C65A72E0-0E46-4AF4-AA68-178ECA2E5FCC///I14-19021///F0001-1307///Kojic acid pound>>5-hydroxy-2-(hydroxymethyl)-4h-pyran-4-on///InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2///123712-78-7",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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9959.70703125), (60.987354278564453, 13443.3505859375), (62.060859680175781, 1895.534912109375), (67.510734558105469, 19517.041015625), (70.01348876953125, 44635.08984375), (71.952766418457031, 7942.16162109375), (72.365623474121094, 1735.78759765625), (72.938117980957031, 17313.017578125), (75.284049987792969, 1957.62939453125), (76.516021728515625, 3590.883544921875), (77.913337707519531, 1789.911376953125), (78.997909545898438, 34784.0078125), (79.018722534179688, 371465.4375), (79.520576477050781, 20597.697265625), (84.960533142089844, 632370.875), (88.02392578125, 279527.15625), (88.525619506835938, 10948.2939453125), (90.526657104492188, 25818.259765625), (90.948478698730469, 10311.970703125), (94.023880004882812, 3639.609375), (94.446525573730469, 1957.635009765625), (97.008331298828125, 158389.671875), (97.029167175292969, 20129.986328125), (98.060791015625, 8782.8720703125), (99.53167724609375, 12139.8369140625), (102.0137939453125, 41088.91015625), (102.02140045166016, 3821.163330078125), (102.94876098632812, 2706.042236328125), (102.970947265625, 140372.015625), (105.03385925292969, 4185.45166015625), (113.96456909179688, 13369.314453125), (114.95677185058594, 6837.5478515625), (114.96498107910156, 2435.604248046875), (115.96444702148438, 2947.53857421875), (116.97255706787109, 21709.267578125), (118.96810150146484, 29282.708984375), (119.95109558105469, 2088.256103515625), (120.02413940429688, 655668.1875), (120.96585083007812, 1961.875732421875), (120.98133087158203, 43222.68359375), (121.02803802490234, 4680.3447265625), (122.02901458740234, 2645.067138671875), (125.02381896972656, 26697.654296875), (125.98627471923828, 2313.333251953125), (131.291015625, 2505.343994140625), (131.97543334960938, 2803.8037109375), (141.98384094238281, 4148.52880859375), (142.96751403808594, 7461.8447265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BTFQKIATRPGRBS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.008628774,"BTFQKIATRPGRBS-UHFFFAOYSA-N",12024,"CHEBI:27434","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27434","A tolualdehyde compound with the methyl substituent at the 2-position.","C8H8O","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3","BTFQKIATRPGRBS-UHFFFAOYSA-N",{"$nulls":6},120.0575149,"2-Methylbenzaldehyde","InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3","BTFQKIATRPGRBS-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3","BTFQKIATRPGRBS-UHFFFAOYSA-N",0,1,0,10722,"http://pubchem.ncbi.nlm.nih.gov/compound/10722","chebi///hmdb","2-Methylbenzaldehyde///O-TOLUALDEHYDE///529-20-4///2-Tolualdehyde///o-Toluylaldehyde///2-Formyltoluene///o-Tolylaldehyde///o-Toluic aldehyde///o-Methylbenzaldehyde///Benzaldehyde, 2-methyl-///2-Methyl-Benzaldehyde///o-Methylbenazldehyde///Toluic aldehyde///UNII-Q7E5H6W6BG///NSC 103152///CCRIS 4735///CHEBI:27434///BTFQKIATRPGRBS-UHFFFAOYSA-N///EINECS 208-452-2///MFCD00003338///AI3-21918///DSSTox_CID_2051///DSSTox_RID_76470///DSSTox_GSID_22051///1334-78-7///CAS-529-20-4///o-Tolualdehyde, a///2-methyl benzaldehyde///PubChem15511///o-Tolualdehyde (8CI)///AC1Q2EVS///o-Tolualdehyde, stabilized///ACMC-209l2r///bmse000556///AC1L1VT5///O-METHYL BENZALDEHYDE///Q7E5H6W6BG///SCHEMBL58273///KSC178S2T///MLS002152916///W306801_ALDRICH///117552_ALDRICH///CHEMBL1487138///BDBM85648///CTK0H8929///HSDB 7690///TIMTEC-BB SBB040277///HMS3039B13///ZINC896726///EBD43108///STR03092///AKOS BBS-00003266///Tox21_201764///Tox21_303012///ANW-31585///LABOTEST-BB LT00932053///LABOTEST-BB LT03330800///LS-184///NSC103152///ZINC00896726///AKOS000119537///AS02777///CS19114///MCULE-2830937302///NSC-103152///PS-4581///NCGC00091709-01///NCGC00091709-02///NCGC00256526-01///NCGC00259313-01///AC-16954///AJ-24249///AK-65179///AN-45595///CJ-04496///KB-25071///OR025485///OR278972///SMR001224516///ZB015105///DB-021372///TR-018738///FT-0632309///ST24040883///T0566///Y6547///AZ0001-0313///A15625///C07214///W-109552///F2190-0586///UNII-ALC105UA3K component BTFQKIATRPGRBS-UHFFFAOYSA-N///InChI=1/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H",null,12024,"CHEBI:27434","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27434","A tolualdehyde compound with the methyl substituent at the 2-position.","C8H8O","HMDB29636","http://www.hmdb.ca/metabolites/HMDB29636",null,"InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3","BTFQKIATRPGRBS-UHFFFAOYSA-N",{"$nulls":6},120.0575149,"2-Methylbenzaldehyde","InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3","BTFQKIATRPGRBS-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3","BTFQKIATRPGRBS-UHFFFAOYSA-N",0,1,0,10722,"http://pubchem.ncbi.nlm.nih.gov/compound/10722","chebi///hmdb","2-Methylbenzaldehyde///O-TOLUALDEHYDE///529-20-4///2-Tolualdehyde///o-Toluylaldehyde///2-Formyltoluene///o-Tolylaldehyde///o-Toluic aldehyde///o-Methylbenzaldehyde///Benzaldehyde, 2-methyl-///2-Methyl-Benzaldehyde///o-Methylbenazldehyde///Toluic aldehyde///UNII-Q7E5H6W6BG///NSC 103152///CCRIS 4735///CHEBI:27434///BTFQKIATRPGRBS-UHFFFAOYSA-N///EINECS 208-452-2///MFCD00003338///AI3-21918///DSSTox_CID_2051///DSSTox_RID_76470///DSSTox_GSID_22051///1334-78-7///CAS-529-20-4///o-Tolualdehyde, a///2-methyl benzaldehyde///PubChem15511///o-Tolualdehyde (8CI)///AC1Q2EVS///o-Tolualdehyde, stabilized///ACMC-209l2r///bmse000556///AC1L1VT5///O-METHYL BENZALDEHYDE///Q7E5H6W6BG///SCHEMBL58273///KSC178S2T///MLS002152916///W306801_ALDRICH///117552_ALDRICH///CHEMBL1487138///BDBM85648///CTK0H8929///HSDB 7690///TIMTEC-BB SBB040277///HMS3039B13///ZINC896726///EBD43108///STR03092///AKOS BBS-00003266///Tox21_201764///Tox21_303012///ANW-31585///LABOTEST-BB LT00932053///LABOTEST-BB LT03330800///LS-184///NSC103152///ZINC00896726///AKOS000119537///AS02777///CS19114///MCULE-2830937302///NSC-103152///PS-4581///NCGC00091709-01///NCGC00091709-02///NCGC00256526-01///NCGC00259313-01///AC-16954///AJ-24249///AK-65179///AN-45595///CJ-04496///KB-25071///OR025485///OR278972///SMR001224516///ZB015105///DB-021372///TR-018738///FT-0632309///ST24040883///T0566///Y6547///AZ0001-0313///A15625///C07214///W-109552///F2190-0586///UNII-ALC105UA3K component BTFQKIATRPGRBS-UHFFFAOYSA-N///InChI=1/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
[143,2.7270196,3872099.5,23.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.260791778564453, 2952.045166015625), (55.055198669433594, 3443.101318359375), (55.931934356689453, 3358.989501953125), (56.050502777099609, 2632.9384765625), (56.965831756591797, 399603.4375), (57.440849304199219, 2260.521484375), (58.505447387695312, 81821.28125), (59.061374664306641, 3841.81689453125), (60.958774566650391, 28766.66796875), (60.987388610839844, 24197.939453125), (61.007991790771484, 31083.478515625), (61.040328979492188, 3595.382568359375), (61.221611022949219, 2572.043212890625), (61.224285125732422, 3801.224609375), (61.618217468261719, 2489.349853515625), (67.301536560058594, 3064.98486328125), (67.304527282714844, 5352.72509765625), (67.510749816894531, 125285.7421875), (68.012504577636719, 3189.852294921875), (69.02410888671875, 2414.0771484375), (69.509620666503906, 3643.807373046875), (70.013427734375, 293492.96875), (70.514976501464844, 4631.10986328125), (71.329345703125, 2859.600830078125), (74.0970458984375, 3854.143310546875), (74.976150512695312, 2746.570556640625), (76.515937805175781, 39064.078125), (78.998100280761719, 71877.8125), (79.018714904785156, 2463485.75), (79.520515441894531, 96831.828125), (80.021072387695312, 9605.841796875), (81.521331787109375, 11533.455078125), (84.156593322753906, 3110.902099609375), (84.960525512695312, 321763.59375), (85.018608093261719, 24229.646484375), (85.521369934082031, 2894.449462890625), (88.02392578125, 2230885.0), (88.525833129882812, 91765.90625), (89.026069641113281, 7066.27294921875), (90.526596069335938, 247906.28125), (91.028541564941406, 6733.34814453125), (93.016181945800781, 4917.677734375), (94.023788452148438, 19688.59765625), (94.083465576171875, 3177.102294921875), (95.482154846191406, 2654.00048828125), (97.008338928222656, 275569.5), (97.02911376953125, 140825.609375), (97.03570556640625, 3786.454833984375), (97.991935729980469, 3759.3447265625), (98.060585021972656, 5247.6982421875), (98.662849426269531, 3568.758544921875), (99.531806945800781, 167747.3125), (100.03390502929688, 4542.7919921875), (102.01375579833984, 72952.0234375), (102.02089691162109, 5731.51953125), (102.09224700927734, 4289.9921875), (102.97089385986328, 61898.99609375), (103.01731872558594, 3074.864501953125), (105.87318420410156, 4724.5234375), (108.53662109375, 3268.48876953125), (116.97247314453125, 4671.4248046875), (118.96782684326172, 23213.091796875), (120.02412414550781, 1224181.375), (120.96566772460938, 2937.594482421875), (120.98119354248047, 18351.1875), (121.02764892578125, 13228.8740234375), (122.02828979492188, 5457.5947265625), (125.02374267578125, 22190.501953125), (125.98704528808594, 4268.4326171875), (136.134033203125, 3197.132568359375), (137.21856689453125, 3819.240234375), (139.01799011230469, 6395.060546875), (141.98443603515625, 4692.16162109375), (142.08869934082031, 3005.969970703125), (142.96751403808594, 6118.80224609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZEACFIAQNKKVPN-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.007619618,"ZEACFIAQNKKVPN-UHFFFAOYSA-N",187629,null,null,"No description","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N",{"$nulls":6},142.0266087,"Untitled","InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N",0,0,0,{"$nulls":5},187629,null,null,"No description","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N",{"$nulls":6},142.0266087,"Untitled","InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N",0,0,0,{"$nulls":5},2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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(89.026573181152344, 23436.39453125), (90.526611328125, 314029.65625), (91.028160095214844, 19439.478515625), (93.034172058105469, 3431.2314453125), (94.023857116699219, 28776.58984375), (94.686996459960938, 3397.9970703125), (97.008377075195312, 308904.4375), (97.029159545898438, 164006.03125), (97.991996765136719, 7139.2060546875), (97.998214721679688, 2815.03076171875), (98.060791015625, 13005.7490234375), (98.657333374023438, 3029.17919921875), (98.663185119628906, 10811.794921875), (99.531845092773438, 224160.671875), (100.03363800048828, 12789.017578125), (102.01374053955078, 83021.75), (102.02097320556641, 4378.46240234375), (102.055419921875, 3314.2724609375), (102.09234619140625, 5658.4130859375), (102.97103881835938, 50226.33984375), (103.17826843261719, 3317.704833984375), (105.87330627441406, 3793.009765625), (116.97268676757812, 3264.531494140625), (118.96803283691406, 19740.779296875), (120.02417755126953, 1274459.75), (120.98139190673828, 7074.08544921875), (121.02793884277344, 11591.400390625), (122.02814483642578, 5011.86962890625), (125.02354431152344, 29479.0859375), (125.98644256591797, 3826.32568359375), (128.03631591796875, 3220.138671875), (137.218994140625, 4705.7021484375), (139.01846313476562, 14995.158203125), (142.96739196777344, 4501.59375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AWMVMTVKBNGEAK-MRVPVSSYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.35e-07,"d":"3.35E-07"},"AWMVMTVKBNGEAK-MRVPVSSYSA-N",6287,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","The (S)-enantiomer of styrene oxide.","C8H8O",{"$nulls":3},"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",{"$nulls":5},"CPD-13773",120.0575149,"(S)-Styrene oxide","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2","AWMVMTVKBNGEAK-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",0,1,0,114946,"http://pubchem.ncbi.nlm.nih.gov/compound/114946","chebi///metacyc","(S)-Styrene oxide///20780-54-5///(S)-2-Phenyloxirane///S-Phenyloxirane///(2S)-2-phenyloxirane///S-(Epoxyethyl)benzene///(S)-(+)-Styrene oxide///(S)-Phenyloxirane///(S)-Phenylethylene oxide///(S)-(-)-Styrene oxide///CCRIS 4094///Benzene, (epoxyethyl)-, (S)-///(S)-phenyl oxirane///PubChem5835///AC1Q1IEA///(S)-(-)-Phenyloxirane///AC1Q70HB///SCHEMBL987488///UNII-AV5P894C84///540102_ALDRICH///AC1L3G95///Jsp004262///CHEBI:51014///CTK1A1845///AWMVMTVKBNGEAK-MRVPVSSYSA-N///AV5P894C84///KST-1A0012///ZINC901249///ACT02387///ANW-24219///AR-1A7898///CP-526///ZINC00901249///AKOS016843180///RP08646///AK-79213///CJ-04532///HE000379///HE077741///KB-05667///LS-30066///LS-30067///ZB015255///AB0011440///ST2408316///TL8001718///C20782///K-6018///A814881///Q-200028///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-MRVPVSSYSA-N",null,6287,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","The (S)-enantiomer of styrene oxide.","C8H8O",{"$nulls":3},"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",{"$nulls":5},"CPD-13773",120.0575149,"(S)-Styrene oxide","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2","AWMVMTVKBNGEAK-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",0,1,0,114946,"http://pubchem.ncbi.nlm.nih.gov/compound/114946","chebi///metacyc","(S)-Styrene oxide///20780-54-5///(S)-2-Phenyloxirane///S-Phenyloxirane///(2S)-2-phenyloxirane///S-(Epoxyethyl)benzene///(S)-(+)-Styrene oxide///(S)-Phenyloxirane///(S)-Phenylethylene oxide///(S)-(-)-Styrene oxide///CCRIS 4094///Benzene, (epoxyethyl)-, (S)-///(S)-phenyl oxirane///PubChem5835///AC1Q1IEA///(S)-(-)-Phenyloxirane///AC1Q70HB///SCHEMBL987488///UNII-AV5P894C84///540102_ALDRICH///AC1L3G95///Jsp004262///CHEBI:51014///CTK1A1845///AWMVMTVKBNGEAK-MRVPVSSYSA-N///AV5P894C84///KST-1A0012///ZINC901249///ACT02387///ANW-24219///AR-1A7898///CP-526///ZINC00901249///AKOS016843180///RP08646///AK-79213///CJ-04532///HE000379///HE077741///KB-05667///LS-30066///LS-30067///ZB015255///AB0011440///ST2408316///TL8001718///C20782///K-6018///A814881///Q-200028///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-MRVPVSSYSA-N",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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acid","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)","PCSKKIUURRTAEM-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)","PCSKKIUURRTAEM-UHFFFAOYSA-N",0,1,0,80642,"http://pubchem.ncbi.nlm.nih.gov/compound/80642","chebi///metacyc///hmdb","5-Hydroxymethyl-2-furancarboxylic acid///6338-41-6///Sumiki's acid///5-(hydroxymethyl)furan-2-carboxylic acid///5-Hydroxymethyl-2-furoic acid///5-Hydroxymethyl-furan-2-carboxylic acid///5-(Hydroxymethyl)-2-furoic acid///5-hydroxymethylfuran-2-carboxylic acid///5-hydroxymethylfuroic acid///5-Hydroxymethyl-2-furoate///5-hydroxymethylfuranoic acid///CHEBI:89118///2-Furoic acid, 5-(hydroxymethyl)-///BAS 00404252///2-Furancarboxylic acid, 5-(hydroxymethyl)-///5-hydroxymethylfuroate///5-hydroxymethylfuranoate///AC1L2ZTX///AC1Q5UHN///ACMC-1B8DO///5-HMFA///DSSTox_CID_13098///DSSTox_RID_79050///DSSTox_GSID_33098///Oprea1_060549///Oprea1_518608///SCHEMBL50822///5-(Hydroxymethyl)furoic acid///5-(hydroxymethyl)-2-Furoate///CHEMBL468037///CTK5B8927///HMDB02432///5-Hydroxymethyl-2-furancarboxylate///5-hydroxymethylfurancarboxylic acid///HMS1681G08///ZINC327584///ALBB-004523///NSC40739///5-Hydroxymethyl-furan-2-carboxylate///Tox21_201082///ANW-49683///AR-1G8542///BBL015780///CH-796///GEO-03105///MFCD03274472///NSC 40739///NSC-40739///SBB047405///STK256640",null,92356,"CHEBI:89118","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89118",null,"C6H6O4","HMDB29188///HMDB02432","http://www.hmdb.ca/metabolites/HMDB29188///http://www.hmdb.ca/metabolites/HMDB02432",null,"InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)","PCSKKIUURRTAEM-UHFFFAOYSA-N",{"$nulls":5},"CPD-14103",142.0266087,"5-Hydroxymethyl-2-furancarboxylic acid","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)","PCSKKIUURRTAEM-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)","PCSKKIUURRTAEM-UHFFFAOYSA-N",0,1,0,80642,"http://pubchem.ncbi.nlm.nih.gov/compound/80642","chebi///metacyc///hmdb","5-Hydroxymethyl-2-furancarboxylic acid///6338-41-6///Sumiki's acid///5-(hydroxymethyl)furan-2-carboxylic acid///5-Hydroxymethyl-2-furoic acid///5-Hydroxymethyl-furan-2-carboxylic acid///5-(Hydroxymethyl)-2-furoic acid///5-hydroxymethylfuran-2-carboxylic acid///5-hydroxymethylfuroic acid///5-Hydroxymethyl-2-furoate///5-hydroxymethylfuranoic acid///CHEBI:89118///2-Furoic acid, 5-(hydroxymethyl)-///BAS 00404252///2-Furancarboxylic acid, 5-(hydroxymethyl)-///5-hydroxymethylfuroate///5-hydroxymethylfuranoate///AC1L2ZTX///AC1Q5UHN///ACMC-1B8DO///5-HMFA///DSSTox_CID_13098///DSSTox_RID_79050///DSSTox_GSID_33098///Oprea1_060549///Oprea1_518608///SCHEMBL50822///5-(Hydroxymethyl)furoic acid///5-(hydroxymethyl)-2-Furoate///CHEMBL468037///CTK5B8927///HMDB02432///5-Hydroxymethyl-2-furancarboxylate///5-hydroxymethylfurancarboxylic acid///HMS1681G08///ZINC327584///ALBB-004523///NSC40739///5-Hydroxymethyl-furan-2-carboxylate///Tox21_201082///ANW-49683///AR-1G8542///BBL015780///CH-796///GEO-03105///MFCD03274472///NSC 40739///NSC-40739///SBB047405///STK256640",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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major species at pH 7.3.///A muconic semialdehyde having a hydroxy substituent at the 2-position.","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)","KGLCZTRXNNGESL-UHFFFAOYSA-N",{"$nulls":3},"LMFA01030970","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030970",null,142.0266087,"2-hydroxy-6-oxohexa-2,4-dienoate///2-hydroxy-6-oxohexa-2,4-dienoic acid","InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)","KGLCZTRXNNGESL-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)","KGLCZTRXNNGESL-UHFFFAOYSA-N",0,1,0,70678534,"http://pubchem.ncbi.nlm.nih.gov/compound/70678534","chebi///lipidmaps","2-hydroxy-6-oxohexa-2,4-dienoate///2-hydroxy-6-oxohexa-2,4-dienoate anion///2-hydroxy-6-oxohexa-2,4-dienoate(1-)",null,61068,"CHEBI:17236///CHEBI:58068","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17236///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58068","The conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3.///A muconic semialdehyde having a hydroxy substituent at the 2-position.","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)","KGLCZTRXNNGESL-UHFFFAOYSA-N",{"$nulls":3},"LMFA01030970","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030970",null,142.0266087,"2-hydroxy-6-oxohexa-2,4-dienoate///2-hydroxy-6-oxohexa-2,4-dienoic acid","InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)","KGLCZTRXNNGESL-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)","KGLCZTRXNNGESL-UHFFFAOYSA-N",0,1,0,70678534,"http://pubchem.ncbi.nlm.nih.gov/compound/70678534","chebi///lipidmaps","2-hydroxy-6-oxohexa-2,4-dienoate///2-hydroxy-6-oxohexa-2,4-dienoate anion///2-hydroxy-6-oxohexa-2,4-dienoate(1-)",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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respectively.","C4H8O4","HMDB00337","http://www.hmdb.ca/metabolites/HMDB00337",null,"InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)","DZAIOXUZHHTJKN-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050461","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050461","CPD-16714",120.0422587,"2-Deoxytetronic acid","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)","DZAIOXUZHHTJKN-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)","DZAIOXUZHHTJKN-UHFFFAOYSA-N",0,1,0,150929,"http://pubchem.ncbi.nlm.nih.gov/compound/150929","chebi///lipidmaps///metacyc///hmdb","2-Deoxytetronic acid///3,4-Dihydroxybutanoic acid///2-Deoxytetronate///3,4-DIHYDROXY-BUTANOIC ACID///(S)-3,4-Dihydroxybutanoate///(S)-3,4-Dihydroxybutanoic acid///(S)-3,4-Dihydroxy-butyric acid///1518-61-2///3,4-dihydroxy butyric acid///3,4-dihydroxybutanoate///51267-44-8///(S)-3,4-Dihydroxybutyric acid///Butanoic acid, 3,4-dihydroxy-, 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a major in vivo degradation product of ascorbate.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1","YTBSYETUWUMLBZ-IMJSIDKUSA-N",{"$nulls":6},120.0422587,"L-Threose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1","YTBSYETUWUMLBZ-IMJSIDKUSA-N",0,1,0,5460672,"http://pubchem.ncbi.nlm.nih.gov/compound/5460672","chebi","L-Threose///(2R,3S)-2,3,4-trihydroxybutanal///95-44-3///L-threo-tetrose///UNII-MHH79K1BVR///L-Threofuranose///l(+)-threose///Threose, L-///AC1NUTJM///Butanal, 2,3,4-trihydroxy-, (2R,3S)-rel-///MHH79K1BVR///SCHEMBL117909///T7642_SIGMA///CHEBI:21405///CTK5H7758///ZINC1760171///EINECS 202-419-6///6454AC///WURCS=1.0/1,0/[o21h]///AJ-31568///AK122597///CJ-29771///OR036853///OR380352///KB-206496///J-200002///F49E7756-40E6-4325-AABD-CAE8087B66F9///UNII-B74AT64234 component YTBSYETUWUMLBZ-IMJSIDKUSA-N///473-94-9///547-71-7",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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description","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-3-5-1-4(8)2-6(9)10-5/h1-2,7-8H,3H2","MMCOZTBQUSQDDQ-UHFFFAOYSA-N",{"$nulls":6},142.0266087,"Untitled","InChI=1S/C6H6O4/c7-3-5-1-4(8)2-6(9)10-5/h1-2,7-8H,3H2","MMCOZTBQUSQDDQ-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-3-5-1-4(8)2-6(9)10-5/h1-2,7-8H,3H2","MMCOZTBQUSQDDQ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},165287,null,null,"No description","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-3-5-1-4(8)2-6(9)10-5/h1-2,7-8H,3H2","MMCOZTBQUSQDDQ-UHFFFAOYSA-N",{"$nulls":6},142.0266087,"Untitled","InChI=1S/C6H6O4/c7-3-5-1-4(8)2-6(9)10-5/h1-2,7-8H,3H2","MMCOZTBQUSQDDQ-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-3-5-1-4(8)2-6(9)10-5/h1-2,7-8H,3H2","MMCOZTBQUSQDDQ-UHFFFAOYSA-N",0,0,0,{"$nulls":5},2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(56.819175720214844, 2411.099609375), (56.965782165527344, 1679835.125), (58.505409240722656, 440849.15625), (58.970008850097656, 2534.76806640625), (59.007118225097656, 6754.63720703125), (60.504432678222656, 3388.385986328125), (60.958728790283203, 27978.66796875), (60.987438201904297, 4888.708984375), (61.008064270019531, 223194.625), (61.040580749511719, 2889.421875), (61.506633758544922, 3564.54443359375), (61.509677886962891, 3460.998779296875), (65.965911865234375, 3060.037109375), (67.510711669921875, 469261.15625), (68.012397766113281, 5891.00732421875), (70.013404846191406, 2719631.0), (70.511680603027344, 11453.2666015625), (70.515090942382812, 109481.8671875), (71.328994750976562, 6696.77685546875), (73.510505676269531, 4005.9208984375), (74.097175598144531, 22825.92578125), (74.976280212402344, 15052.994140625), 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3340.389404296875), (115.00815582275391, 3587.869140625), (116.00258636474609, 4548.60546875), (118.96799468994141, 25315.361328125), (119.04893493652344, 4926.02978515625), (120.0240478515625, 585492.125), (120.55509948730469, 4979.23291015625), (121.02792358398438, 5366.57080078125), (122.02863311767578, 3441.37939453125), (125.02375030517578, 20886.830078125), (139.01792907714844, 49343.08203125), (142.07035827636719, 5086.49267578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AWMVMTVKBNGEAK-MRVPVSSYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.27e-06,"d":"1.27E-06"},"AWMVMTVKBNGEAK-MRVPVSSYSA-N",6287,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","The (S)-enantiomer of styrene oxide.","C8H8O",{"$nulls":3},"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",{"$nulls":5},"CPD-13773",120.0575149,"(S)-Styrene oxide","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2","AWMVMTVKBNGEAK-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",0,1,0,114946,"http://pubchem.ncbi.nlm.nih.gov/compound/114946","chebi///metacyc","(S)-Styrene oxide///20780-54-5///(S)-2-Phenyloxirane///S-Phenyloxirane///(2S)-2-phenyloxirane///S-(Epoxyethyl)benzene///(S)-(+)-Styrene oxide///(S)-Phenyloxirane///(S)-Phenylethylene oxide///(S)-(-)-Styrene oxide///CCRIS 4094///Benzene, (epoxyethyl)-, (S)-///(S)-phenyl oxirane///PubChem5835///AC1Q1IEA///(S)-(-)-Phenyloxirane///AC1Q70HB///SCHEMBL987488///UNII-AV5P894C84///540102_ALDRICH///AC1L3G95///Jsp004262///CHEBI:51014///CTK1A1845///AWMVMTVKBNGEAK-MRVPVSSYSA-N///AV5P894C84///KST-1A0012///ZINC901249///ACT02387///ANW-24219///AR-1A7898///CP-526///ZINC00901249///AKOS016843180///RP08646///AK-79213///CJ-04532///HE000379///HE077741///KB-05667///LS-30066///LS-30067///ZB015255///AB0011440///ST2408316///TL8001718///C20782///K-6018///A814881///Q-200028///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-MRVPVSSYSA-N",null,6287,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","The (S)-enantiomer of styrene oxide.","C8H8O",{"$nulls":3},"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",{"$nulls":5},"CPD-13773",120.0575149,"(S)-Styrene oxide","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2","AWMVMTVKBNGEAK-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",0,1,0,114946,"http://pubchem.ncbi.nlm.nih.gov/compound/114946","chebi///metacyc","(S)-Styrene oxide///20780-54-5///(S)-2-Phenyloxirane///S-Phenyloxirane///(2S)-2-phenyloxirane///S-(Epoxyethyl)benzene///(S)-(+)-Styrene oxide///(S)-Phenyloxirane///(S)-Phenylethylene oxide///(S)-(-)-Styrene oxide///CCRIS 4094///Benzene, (epoxyethyl)-, (S)-///(S)-phenyl oxirane///PubChem5835///AC1Q1IEA///(S)-(-)-Phenyloxirane///AC1Q70HB///SCHEMBL987488///UNII-AV5P894C84///540102_ALDRICH///AC1L3G95///Jsp004262///CHEBI:51014///CTK1A1845///AWMVMTVKBNGEAK-MRVPVSSYSA-N///AV5P894C84///KST-1A0012///ZINC901249///ACT02387///ANW-24219///AR-1A7898///CP-526///ZINC00901249///AKOS016843180///RP08646///AK-79213///CJ-04532///HE000379///HE077741///KB-05667///LS-30066///LS-30067///ZB015255///AB0011440///ST2408316///TL8001718///C20782///K-6018///A814881///Q-200028///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-MRVPVSSYSA-N",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055263519287109, 3011.859619140625), (56.965816497802734, 1789992.0), (58.505420684814453, 469357.96875), (59.004543304443359, 3141.190185546875), (59.0072021484375, 6081.53515625), (60.504379272460938, 5120.193359375), (60.958759307861328, 34368.9453125), (60.987602233886719, 4733.75732421875), (61.008144378662109, 219957.734375), (61.040519714355469, 5916.962890625), (63.189582824707031, 4250.30615234375), (67.510749816894531, 492631.1875), (68.012542724609375, 18653.6796875), (69.070899963378906, 6183.4130859375), (69.574714660644531, 4242.73974609375), (70.013442993164062, 2110038.75), (70.511802673339844, 9329.18359375), (70.515228271484375, 63733.81640625), (71.32891845703125, 6072.29931640625), (73.510604858398438, 7241.44140625), (74.097389221191406, 34725.12890625), (74.976249694824219, 18242.923828125), (76.013511657714844, 12525.9150390625), (76.51239013671875, 3042.683837890625), (76.5159912109375, 142663.203125), (79.018714904785156, 12666581.0), (79.520401000976562, 449846.90625), (80.016464233398438, 27634.77734375), (80.020843505859375, 51499.32421875), (81.0174560546875, 3968.630615234375), (81.521316528320312, 299005.03125), (82.023300170898438, 14082.4970703125), (83.086311340332031, 12777.1357421875), (84.960533142089844, 7259.0859375), (85.018692016601562, 119003.296875), (85.521163940429688, 3262.039794921875), (86.026657104492188, 4021.263671875), (88.023910522460938, 5659381.0), (88.07635498046875, 5333.009765625), (88.08172607421875, 6990.8525390625), (88.525924682617188, 196626.984375), (89.021339416503906, 4734.88916015625), (89.026283264160156, 36340.73828125), (90.526565551757812, 2402479.5), (91.028648376464844, 112613.671875), (91.036773681640625, 4977.78515625), (91.529281616210938, 4099.0595703125), (92.026435852050781, 6380.68701171875), (93.016029357910156, 21143.076171875), (93.034233093261719, 4544.5009765625), (94.023841857910156, 64345.37109375), (97.008285522460938, 98814.15625), (97.029129028320312, 78739.3046875), (97.529983520507812, 3902.3623046875), (97.991973876953125, 21654.626953125), (98.060745239257812, 7456.90625), (99.034080505371094, 24747.11328125), (99.531791687011719, 743862.125), (100.02365112304688, 11426.7373046875), (100.03342437744141, 42392.66796875), (100.04157257080078, 4716.69287109375), (101.03157043457031, 4038.04248046875), (102.01382446289062, 30411.791015625), (102.03440856933594, 183295.5625), (102.0921630859375, 20041.29296875), (102.53621673583984, 6095.34423828125), (102.97103118896484, 4095.11669921875), (105.53202819824219, 3849.294921875), (106.53929138183594, 5357.36865234375), (108.03942108154297, 12356.0439453125), (108.53656768798828, 5334.630859375), (111.03971099853516, 27319.88671875), (115.02846527099609, 4746.50390625), (116.00263977050781, 6456.87744140625), (118.96821594238281, 13413.77734375), (120.02413177490234, 424982.1875), (120.55500793457031, 6710.31640625), (121.02823638916016, 6254.24365234375), (125.02414703369141, 25030.9375), (130.03401184082031, 15307.7724609375), (139.01826477050781, 56867.5), (142.07034301757812, 3205.255615234375), (142.15956115722656, 18832.94140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YTBSYETUWUMLBZ-DMTCNVIQSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.48e-05,"d":"8.48E-05"},"YTBSYETUWUMLBZ-DMTCNVIQSA-N",150306,"CHEBI:21288","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21288","The L-enantiomer of erythrose.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m1/s1","YTBSYETUWUMLBZ-DMTCNVIQSA-N",{"$nulls":6},120.0422587,"L-Erythrose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m1/s1","YTBSYETUWUMLBZ-DMTCNVIQSA-N",0,1,0,5460674,"http://pubchem.ncbi.nlm.nih.gov/compound/5460674","chebi","L-Erythrose///533-49-3///L-(+)-Erythrose///(2S,3S)-2,3,4-trihydroxybutanal///L-erythro-tetrose///L(+)-Erythrose///UNII-96DH71781X///D-Erythrose///AC1NUTJS///L- -ERYTHROSE///E0758_SIGMA///SCHEMBL424699///CHEBI:21288///CTK4J7706///ZINC1760169///EINECS 208-567-8///7579AB///MFCD00064377///ZINC01760169///96DH71781X///WURCS=1.0/1,0/[o11h]///(2S,3S)-2,3,4-tris(oxidanyl)butanal///AJ-31567///AK122594///CA000103///CJ-29770///OR014669///OR036854///Butanal,2,3,4-trihydroxy-, (2S,3S)-///DB-052311///KB-206632///FT-0627796///K-9675///A831843///W-203013///UNII-756EZ12FT6 component YTBSYETUWUMLBZ-DMTCNVIQSA-N",null,150306,"CHEBI:21288","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21288","The L-enantiomer of erythrose.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m1/s1","YTBSYETUWUMLBZ-DMTCNVIQSA-N",{"$nulls":6},120.0422587,"L-Erythrose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m1/s1","YTBSYETUWUMLBZ-DMTCNVIQSA-N",0,1,0,5460674,"http://pubchem.ncbi.nlm.nih.gov/compound/5460674","chebi","L-Erythrose///533-49-3///L-(+)-Erythrose///(2S,3S)-2,3,4-trihydroxybutanal///L-erythro-tetrose///L(+)-Erythrose///UNII-96DH71781X///D-Erythrose///AC1NUTJS///L- -ERYTHROSE///E0758_SIGMA///SCHEMBL424699///CHEBI:21288///CTK4J7706///ZINC1760169///EINECS 208-567-8///7579AB///MFCD00064377///ZINC01760169///96DH71781X///WURCS=1.0/1,0/[o11h]///(2S,3S)-2,3,4-tris(oxidanyl)butanal///AJ-31567///AK122594///CA000103///CJ-29770///OR014669///OR036854///Butanal,2,3,4-trihydroxy-, (2S,3S)-///DB-052311///KB-206632///FT-0627796///K-9675///A831843///W-203013///UNII-756EZ12FT6 component YTBSYETUWUMLBZ-DMTCNVIQSA-N",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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(56.96588134765625, 284426.75), (57.935932159423828, 2728.347900390625), (58.505508422851562, 36488.59765625), (58.507804870605469, 2252.305419921875), (59.061450958251953, 297410.3125), (59.931259155273438, 5104.6318359375), (60.045444488525391, 73391.03125), (60.058418273925781, 3550.285888671875), (60.064769744873047, 10136.6337890625), (60.958755493164062, 18324.314453125), (60.984687805175781, 3822.917724609375), (60.987518310546875, 40557.171875), (61.008316040039062, 5848.9951171875), (61.928546905517578, 2650.5224609375), (66.369621276855469, 2785.58154296875), (67.510780334472656, 58549.890625), (69.034591674804688, 4393.4970703125), (70.009803771972656, 4326.54541015625), (70.013458251953125, 64404.59375), (70.066184997558594, 2106.504150390625), (71.952888488769531, 24071.6953125), (72.93804931640625, 3078.268798828125), (74.09771728515625, 2532.557861328125), (76.516082763671875, 37243.6640625), (78.390754699707031, 2153.7705078125), (78.997970581054688, 102084.7890625), (79.018768310546875, 519231.71875), (79.520584106445312, 14330.7978515625), (81.521003723144531, 2443.274658203125), (84.960586547851562, 459255.9375), (85.018783569335938, 4130.01416015625), (85.521385192871094, 3647.19970703125), (87.883827209472656, 2486.250732421875), (88.023994445800781, 372904.1875), (88.525718688964844, 11856.740234375), (90.526809692382812, 31222.732421875), (92.355354309082031, 2124.51806640625), (97.008407592773438, 492013.03125), (97.029083251953125, 27608.20703125), (98.060989379882812, 4048.2822265625), (99.012779235839844, 2291.934326171875), (99.532081604003906, 15757.3125), (100.08773803710938, 22861.203125), (101.07167816162109, 36395.06640625), (102.01382446289062, 47853.75390625), (102.02128601074219, 3034.76611328125), (102.02238464355469, 2588.41650390625), (102.97108459472656, 95841.2890625), (106.32015991210938, 2533.98046875), (116.97274780273438, 11152.154296875), (118.96800231933594, 27225.6953125), (119.95149230957031, 2488.5654296875), (120.02421569824219, 653666.6875), (120.96607208251953, 4963.75927734375), (120.98149108886719, 30665.689453125), (121.02775573730469, 4874.7578125), (125.02384185791016, 14378.0615234375), (142.09767150878906, 9126.236328125), (142.96734619140625, 4541.01220703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LOUGYXZSURQALL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000261074,"LOUGYXZSURQALL-UHFFFAOYSA-N",69583,"CHEBI:86347","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86347","A  hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397",null,120.0422587,"2,3-dihydroxybutanoic acid","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N",0,1,0,250402,"http://pubchem.ncbi.nlm.nih.gov/compound/250402","chebi///lipidmaps","2,3-dihydroxybutanoic acid///4-deoxy-erythronic acid///3413-97-6///4-Deoxyerythronate///4-deoxy-Erythronate///2,3-erythro-Dihydroxybutyric acid///(R*,R*)-2,3-dihydroxy-Butanoate///(2R,3R)-2,3-dihydroxybutanoic acid///(R*,R*)-2,3-dihydroxy-Butanoic acid///NSC69870///(2R,3S)-2,3-DIHYDROXY-BUTANOIC ACID///AC1L5HLL///AC1Q2BRE///2,3-dihydroxybutyric acid///NCIOpen2_000377///2,3-dihydroxy-butanoic acid///SCHEMBL242912///CHEBI:86347///CTK1C5635///(R*,R*)-2,3-dihydroxybutanoate///5057-93-2///LMFA01050397///NSC-69870///NSC109150///NSC181495///(R*,R*)-2,3-dihydroxybutanoic acid///AKOS006378224///NSC-109150///NSC-181495///OR095007///759-06-8",null,69583,"CHEBI:86347","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86347","A  hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N",{"$nulls":3},"LMFA01050397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050397",null,120.0422587,"2,3-dihydroxybutanoic acid","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N",0,1,0,250402,"http://pubchem.ncbi.nlm.nih.gov/compound/250402","chebi///lipidmaps","2,3-dihydroxybutanoic acid///4-deoxy-erythronic acid///3413-97-6///4-Deoxyerythronate///4-deoxy-Erythronate///2,3-erythro-Dihydroxybutyric acid///(R*,R*)-2,3-dihydroxy-Butanoate///(2R,3R)-2,3-dihydroxybutanoic acid///(R*,R*)-2,3-dihydroxy-Butanoic acid///NSC69870///(2R,3S)-2,3-DIHYDROXY-BUTANOIC ACID///AC1L5HLL///AC1Q2BRE///2,3-dihydroxybutyric acid///NCIOpen2_000377///2,3-dihydroxy-butanoic acid///SCHEMBL242912///CHEBI:86347///CTK1C5635///(R*,R*)-2,3-dihydroxybutanoate///5057-93-2///LMFA01050397///NSC-69870///NSC109150///NSC181495///(R*,R*)-2,3-dihydroxybutanoic acid///AKOS006378224///NSC-109150///NSC-181495///OR095007///759-06-8",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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a major in vivo degradation product of ascorbate.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1","YTBSYETUWUMLBZ-IMJSIDKUSA-N",{"$nulls":6},120.0422587,"L-Threose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1","YTBSYETUWUMLBZ-IMJSIDKUSA-N",0,1,0,5460672,"http://pubchem.ncbi.nlm.nih.gov/compound/5460672","chebi","L-Threose///(2R,3S)-2,3,4-trihydroxybutanal///95-44-3///L-threo-tetrose///UNII-MHH79K1BVR///L-Threofuranose///l(+)-threose///Threose, L-///AC1NUTJM///Butanal, 2,3,4-trihydroxy-, (2R,3S)-rel-///MHH79K1BVR///SCHEMBL117909///T7642_SIGMA///CHEBI:21405///CTK5H7758///ZINC1760171///EINECS 202-419-6///6454AC///WURCS=1.0/1,0/[o21h]///AJ-31568///AK122597///CJ-29771///OR036853///OR380352///KB-206496///J-200002///F49E7756-40E6-4325-AABD-CAE8087B66F9///UNII-B74AT64234 component YTBSYETUWUMLBZ-IMJSIDKUSA-N///473-94-9///547-71-7",null,150299,"CHEBI:21405","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21405","The L-stereoisomer of threose; a major in vivo degradation product of ascorbate.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1","YTBSYETUWUMLBZ-IMJSIDKUSA-N",{"$nulls":6},120.0422587,"L-Threose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1","YTBSYETUWUMLBZ-IMJSIDKUSA-N",0,1,0,5460672,"http://pubchem.ncbi.nlm.nih.gov/compound/5460672","chebi","L-Threose///(2R,3S)-2,3,4-trihydroxybutanal///95-44-3///L-threo-tetrose///UNII-MHH79K1BVR///L-Threofuranose///l(+)-threose///Threose, L-///AC1NUTJM///Butanal, 2,3,4-trihydroxy-, (2R,3S)-rel-///MHH79K1BVR///SCHEMBL117909///T7642_SIGMA///CHEBI:21405///CTK5H7758///ZINC1760171///EINECS 202-419-6///6454AC///WURCS=1.0/1,0/[o21h]///AJ-31568///AK122597///CJ-29771///OR036853///OR380352///KB-206496///J-200002///F49E7756-40E6-4325-AABD-CAE8087B66F9///UNII-B74AT64234 component YTBSYETUWUMLBZ-IMJSIDKUSA-N///473-94-9///547-71-7",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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3628.97705078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AWMVMTVKBNGEAK-MRVPVSSYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.29e-06,"d":"8.29E-06"},"AWMVMTVKBNGEAK-MRVPVSSYSA-N",6287,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","The (S)-enantiomer of styrene oxide.","C8H8O",{"$nulls":3},"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",{"$nulls":5},"CPD-13773",120.0575149,"(S)-Styrene oxide","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2","AWMVMTVKBNGEAK-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",0,1,0,114946,"http://pubchem.ncbi.nlm.nih.gov/compound/114946","chebi///metacyc","(S)-Styrene oxide///20780-54-5///(S)-2-Phenyloxirane///S-Phenyloxirane///(2S)-2-phenyloxirane///S-(Epoxyethyl)benzene///(S)-(+)-Styrene oxide///(S)-Phenyloxirane///(S)-Phenylethylene oxide///(S)-(-)-Styrene oxide///CCRIS 4094///Benzene, (epoxyethyl)-, (S)-///(S)-phenyl oxirane///PubChem5835///AC1Q1IEA///(S)-(-)-Phenyloxirane///AC1Q70HB///SCHEMBL987488///UNII-AV5P894C84///540102_ALDRICH///AC1L3G95///Jsp004262///CHEBI:51014///CTK1A1845///AWMVMTVKBNGEAK-MRVPVSSYSA-N///AV5P894C84///KST-1A0012///ZINC901249///ACT02387///ANW-24219///AR-1A7898///CP-526///ZINC00901249///AKOS016843180///RP08646///AK-79213///CJ-04532///HE000379///HE077741///KB-05667///LS-30066///LS-30067///ZB015255///AB0011440///ST2408316///TL8001718///C20782///K-6018///A814881///Q-200028///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-MRVPVSSYSA-N",null,6287,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","The (S)-enantiomer of styrene oxide.","C8H8O",{"$nulls":3},"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",{"$nulls":5},"CPD-13773",120.0575149,"(S)-Styrene 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acid///5-Hydroxymethyl-2-furoate///5-hydroxymethylfuranoic acid///CHEBI:89118///2-Furoic acid, 5-(hydroxymethyl)-///BAS 00404252///2-Furancarboxylic acid, 5-(hydroxymethyl)-///5-hydroxymethylfuroate///5-hydroxymethylfuranoate///AC1L2ZTX///AC1Q5UHN///ACMC-1B8DO///5-HMFA///DSSTox_CID_13098///DSSTox_RID_79050///DSSTox_GSID_33098///Oprea1_060549///Oprea1_518608///SCHEMBL50822///5-(Hydroxymethyl)furoic acid///5-(hydroxymethyl)-2-Furoate///CHEMBL468037///CTK5B8927///HMDB02432///5-Hydroxymethyl-2-furancarboxylate///5-hydroxymethylfurancarboxylic acid///HMS1681G08///ZINC327584///ALBB-004523///NSC40739///5-Hydroxymethyl-furan-2-carboxylate///Tox21_201082///ANW-49683///AR-1G8542///BBL015780///CH-796///GEO-03105///MFCD03274472///NSC 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acid///5-Hydroxymethyl-2-furoate///5-hydroxymethylfuranoic acid///CHEBI:89118///2-Furoic acid, 5-(hydroxymethyl)-///BAS 00404252///2-Furancarboxylic acid, 5-(hydroxymethyl)-///5-hydroxymethylfuroate///5-hydroxymethylfuranoate///AC1L2ZTX///AC1Q5UHN///ACMC-1B8DO///5-HMFA///DSSTox_CID_13098///DSSTox_RID_79050///DSSTox_GSID_33098///Oprea1_060549///Oprea1_518608///SCHEMBL50822///5-(Hydroxymethyl)furoic acid///5-(hydroxymethyl)-2-Furoate///CHEMBL468037///CTK5B8927///HMDB02432///5-Hydroxymethyl-2-furancarboxylate///5-hydroxymethylfurancarboxylic acid///HMS1681G08///ZINC327584///ALBB-004523///NSC40739///5-Hydroxymethyl-furan-2-carboxylate///Tox21_201082///ANW-49683///AR-1G8542///BBL015780///CH-796///GEO-03105///MFCD03274472///NSC 40739///NSC-40739///SBB047405///STK256640",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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0.00054857990946]",{"v":5.49E-5,"d":"5.49E-05"},"YTBSYETUWUMLBZ-IMJSIDKUSA-N",150299,"CHEBI:21405","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21405","The L-stereoisomer of threose; a major in vivo degradation product of ascorbate.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1","YTBSYETUWUMLBZ-IMJSIDKUSA-N",{"$nulls":6},120.0422587,"L-Threose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1","YTBSYETUWUMLBZ-IMJSIDKUSA-N",0,1,0,5460672,"http://pubchem.ncbi.nlm.nih.gov/compound/5460672","chebi","L-Threose///(2R,3S)-2,3,4-trihydroxybutanal///95-44-3///L-threo-tetrose///UNII-MHH79K1BVR///L-Threofuranose///l(+)-threose///Threose, L-///AC1NUTJM///Butanal, 2,3,4-trihydroxy-, (2R,3S)-rel-///MHH79K1BVR///SCHEMBL117909///T7642_SIGMA///CHEBI:21405///CTK5H7758///ZINC1760171///EINECS 202-419-6///6454AC///WURCS=1.0/1,0/[o21h]///AJ-31568///AK122597///CJ-29771///OR036853///OR380352///KB-206496///J-200002///F49E7756-40E6-4325-AABD-CAE8087B66F9///UNII-B74AT64234 component YTBSYETUWUMLBZ-IMJSIDKUSA-N///473-94-9///547-71-7",null,150299,"CHEBI:21405","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21405","The L-stereoisomer of threose; a major in vivo degradation product of ascorbate.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1","YTBSYETUWUMLBZ-IMJSIDKUSA-N",{"$nulls":6},120.0422587,"L-Threose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1","YTBSYETUWUMLBZ-IMJSIDKUSA-N",0,1,0,5460672,"http://pubchem.ncbi.nlm.nih.gov/compound/5460672","chebi","L-Threose///(2R,3S)-2,3,4-trihydroxybutanal///95-44-3///L-threo-tetrose///UNII-MHH79K1BVR///L-Threofuranose///l(+)-threose///Threose, L-///AC1NUTJM///Butanal, 2,3,4-trihydroxy-, 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purine.","C5H4N4","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","KDCGOANMDULRCW-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",120.0435961,"Purine","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","KDCGOANMDULRCW-UHFFFAOYSA-N","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","KDCGOANMDULRCW-UHFFFAOYSA-N",0,1,0,1044,"http://pubchem.ncbi.nlm.nih.gov/compound/1044","chebi///msmls///wikidata///metacyc///hmdb","Purine///9H-Purine///7H-Purine///120-73-0///Isopurine///1H-Purine///7H-Imidazo(4,5-d)pyrimidine///beta-Purine///Imidazo(4,5-d)pyrimidine///3,5,7-TRIAZAINDOLE///6H-Imidazo[4,5-d]pyrimidine///9H-Purine (VAN)///purin///purine-ring///Purine base///NSC 753///.beta.-Purine///3H-purine///6H-Imidazo(4,5-d)pyrimidine///1H-Purine (9CI)///X 128///UNII-W60KTZ3IZY///W60KTZ3IZY///{Imidazo[4,5-d]pyrimidine}///imidazopyrimidine///7H-Imidazol[4,5-d]pyrimidine///CHEBI:17258///pyrimidinoimidazole///{6H-Imidazo[4,5-d]pyrimidine}///KDCGOANMDULRCW-UHFFFAOYSA-N///{7H-Imidazo[4,} 5-d]pyrimidine///EINECS 204-421-2///MFCD00079221///AI3-50208///Imidazo[4,5-d]pyrimidine///51953-03-8///AC-907/25014050///3H-Imidazo(4,5-d)pyrimidine///7H-Imidazo[4,5-d]pyrimidine///3H-IMIDAZO[4,5-D]PYRIMIDINE///149297-77-8///3,7-Triazaindole///AC1L1ALN///bmse000454///SCHEMBL3157///ACMC-1C10Q///P55805_ALDRICH///P1655_SIGMA///CHEMBL302239///NSC753///SCHEMBL16858279///82580_FLUKA///CHEBI:35586///CHEBI:35588///CHEBI:35589///CTK0G9616///CTK4J5164///HMDB01366///7H-Imidazol[4,5-d]pyrimidine)///NSC-753///WLN: T56 BM DN FN HNJ///ZINC391913///ANW-17523///CI-279///SBB004288///ZINC00391913///AKOS006223506///AKOS015913555///AB03029///CS11899///MCULE-5098208325///QC-1484///AJ-21167///AK-46541///AN-43359///BR-46541///HE019832///HE301359///KB-80165///SC-09051///ST097427///ZB012117///AB0012579///DB-049810///KB-249886///LS-126410///4CH-007653///AM20080144///FT-0656827///LT03330124///P0541///ST24031575///3433-EP2269978A2///3433-EP2269985A2///3433-EP2269991A2///3433-EP2270008A1///3433-EP2270010A1///3433-EP2270015A1///3433-EP2270018A1///3433-EP2270505A1///3433-EP2272509A1///3433-EP2272517A1///3433-EP2272537A2///3433-EP2272813A2///3433-EP2272828A1///3433-EP2275395A2///3433-EP2275401A1///3433-EP2275411A2///3433-EP2275412A1///3433-EP2277876A1///3433-EP2279188A1///3433-EP2280000A1///3433-EP2280012A2///3433-EP2281563A1///3433-EP2281815A1///3433-EP2281818A1///3433-EP2281824A1///3433-EP2284150A2///3433-EP2284151A2///3433-EP2284152A2///3433-EP2284153A2///3433-EP2284155A2///3433-EP2284156A2///3433-EP2284157A1///3433-EP2284160A1///3433-EP2284164A2///3433-EP2284920A1///3433-EP2287140A2///3433-EP2287148A2///3433-EP2287150A2///3433-EP2289871A1///3433-EP2289890A1///3433-EP2289893A1///3433-EP2292586A2///3433-EP2292590A2///3433-EP2292593A2///3433-EP2292597A1///3433-EP2292604A2///3433-EP2292606A1///3433-EP2292614A1///3433-EP2292615A1///3433-EP2292617A1///3433-EP2292619A1///3433-EP2292630A1///3433-EP2295055A2///3433-EP2295416A2///3433-EP2295419A2///3433-EP2295429A1///3433-EP2295433A2///3433-EP2295441A2///3433-EP2295503A1///3433-EP2298732A1///3433-EP2298748A2///3433-EP2298755A1///3433-EP2298770A1///3433-EP2298780A1///3433-EP2301536A1///3433-EP2301538A1///3433-EP2301912A2///3433-EP2301913A1///3433-EP2301914A1///3433-EP2301916A2///3433-EP2301918A1///3433-EP2301928A1///3433-EP2301937A1///3433-EP2303883A1///3433-EP2305219A1///3433-EP2305250A1///3433-EP2305637A2///3433-EP2305640A2///3433-EP2305642A2///3433-EP2305643A1///3433-EP2305651A1///3433-EP2305668A1///3433-EP2305689A1///3433-EP2305808A1///3433-EP2308510A1///3433-EP2308562A2///3433-EP2308832A1///3433-EP2308833A2///3433-EP2308840A1///3433-EP2308848A1///3433-EP2308852A1///3433-EP2308854A1///3433-EP2308861A1///3433-EP2308863A1///3433-EP2311453A1///3433-EP2311455A1///3433-EP2311796A1///3433-EP2311797A1///3433-EP2311798A1///3433-EP2311799A1///3433-EP2311842A2///3433-EP2314588A1///3433-EP2314593A1///3433-EP2316452A1///3433-EP2316459A1///3433-EP2316470A2///3433-EP2316832A1///3433-EP2316833A1///3433-EP2316834A1///3433-EP2316974A1///3433-EP2371811A2///3433-EP2372804A1///3433-EP2374454A1///3433-EP2378585A1///3433-EP2380872A1///C15587///S-3174///72026-EP2308867A2///72026-EP2308870A2///103243-EP2301921A1///103243-EP2301926A1///138236-EP2292619A1///A804577///I14-4614///J-200113///1A6DB7C2-2EA6-42E1-B6EC-C3CC62C53D21///InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9///111055-93-7///273-25-6///273-26-7///915749-01-8",null,60168,"CHEBI:35589///CHEBI:17258///CHEBI:35588///CHEBI:35586","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35589///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17258///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35588///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35586","The 3H-tautomer of purine.///The 1H-tautomer of purine.///The 7H-tautomer of purine.///The 9H-tautomer of purine.","C5H4N4","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","KDCGOANMDULRCW-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",120.0435961,"Purine","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","KDCGOANMDULRCW-UHFFFAOYSA-N","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","KDCGOANMDULRCW-UHFFFAOYSA-N",0,1,0,1044,"http://pubchem.ncbi.nlm.nih.gov/compound/1044","chebi///msmls///wikidata///metacyc///hmdb","Purine///9H-Purine///7H-Purine///120-73-0///Isopurine///1H-Purine///7H-Imidazo(4,5-d)pyrimidine///beta-Purine///Imidazo(4,5-d)pyrimidine///3,5,7-TRIAZAINDOLE///6H-Imidazo[4,5-d]pyrimidine///9H-Purine (VAN)///purin///purine-ring///Purine base///NSC 753///.beta.-Purine///3H-purine///6H-Imidazo(4,5-d)pyrimidine///1H-Purine (9CI)///X 128///UNII-W60KTZ3IZY///W60KTZ3IZY///{Imidazo[4,5-d]pyrimidine}///imidazopyrimidine///7H-Imidazol[4,5-d]pyrimidine///CHEBI:17258///pyrimidinoimidazole///{6H-Imidazo[4,5-d]pyrimidine}///KDCGOANMDULRCW-UHFFFAOYSA-N///{7H-Imidazo[4,} 5-d]pyrimidine///EINECS 204-421-2///MFCD00079221///AI3-50208///Imidazo[4,5-d]pyrimidine///51953-03-8///AC-907/25014050///3H-Imidazo(4,5-d)pyrimidine///7H-Imidazo[4,5-d]pyrimidine///3H-IMIDAZO[4,5-D]PYRIMIDINE///149297-77-8///3,7-Triazaindole///AC1L1ALN///bmse000454///SCHEMBL3157///ACMC-1C10Q///P55805_ALDRICH///P1655_SIGMA///CHEMBL302239///NSC753///SCHEMBL16858279///82580_FLUKA///CHEBI:35586///CHEBI:35588///CHEBI:35589///CTK0G9616///CTK4J5164///HMDB01366///7H-Imidazol[4,5-d]pyrimidine)///NSC-753///WLN: T56 BM DN FN HNJ///ZINC391913///ANW-17523///CI-279///SBB004288///ZINC00391913///AKOS006223506///AKOS015913555///AB03029///CS11899///MCULE-5098208325///QC-1484///AJ-21167///AK-46541///AN-43359///BR-46541///HE019832///HE301359///KB-80165///SC-09051///ST097427///ZB012117///AB0012579///DB-049810///KB-249886///LS-126410///4CH-007653///AM20080144///FT-0656827///LT03330124///P0541///ST24031575///3433-EP2269978A2///3433-EP2269985A2///3433-EP2269991A2///3433-EP2270008A1///3433-EP2270010A1///3433-EP2270015A1///3433-EP2270018A1///3433-EP2270505A1///3433-EP2272509A1///3433-EP2272517A1///3433-EP2272537A2///3433-EP2272813A2///3433-EP2272828A1///3433-EP2275395A2///3433-EP2275401A1///3433-EP2275411A2///3433-EP2275412A1///3433-EP2277876A1///3433-EP2279188A1///3433-EP2280000A1///3433-EP2280012A2///3433-EP2281563A1///3433-EP2281815A1///3433-EP2281818A1///3433-EP2281824A1///3433-EP2284150A2///3433-EP2284151A2///3433-EP2284152A2///3433-EP2284153A2///3433-EP2284155A2///3433-EP2284156A2///3433-EP2284157A1///3433-EP2284160A1///3433-EP2284164A2///3433-EP2284920A1///3433-EP2287140A2///3433-EP2287148A2///3433-EP2287150A2///3433-EP2289871A1///3433-EP2289890A1///3433-EP2289893A1///3433-EP2292586A2///3433-EP2292590A2///3433-EP2292593A2///3433-EP2292597A1///3433-EP2292604A2///3433-EP2292606A1///3433-EP2292614A1///3433-EP2292615A1///3433-EP2292617A1///3433-EP2292619A1///3433-EP2292630A1///3433-EP2295055A2///3433-EP2295416A2///3433-EP2295419A2///3433-EP2295429A1///3433-EP2295433A2///3433-EP2295441A2///3433-EP2295503A1///3433-EP2298732A1///3433-EP2298748A2///3433-EP2298755A1///3433-EP2298770A1///3433-EP2298780A1///3433-EP2301536A1///3433-EP2301538A1///3433-EP2301912A2///3433-EP2301913A1///3433-EP2301914A1///3433-EP2301916A2///3433-EP2301918A1///3433-EP2301928A1///3433-EP2301937A1///3433-EP2303883A1///3433-EP2305219A1///3433-EP2305250A1///3433-EP2305637A2///3433-EP2305640A2///3433-EP2305642A2///3433-EP2305643A1///3433-EP2305651A1///3433-EP2305668A1///3433-EP2305689A1///3433-EP2305808A1///3433-EP2308510A1///3433-EP2308562A2///3433-EP2308832A1///3433-EP2308833A2///3433-EP2308840A1///3433-EP2308848A1///3433-EP2308852A1///3433-EP2308854A1///3433-EP2308861A1///3433-EP2308863A1///3433-EP2311453A1///3433-EP2311455A1///3433-EP2311796A1///3433-EP2311797A1///3433-EP2311798A1///3433-EP2311799A1///3433-EP2311842A2///3433-EP2314588A1///3433-EP2314593A1///3433-EP2316452A1///3433-EP2316459A1///3433-EP2316470A2///3433-EP2316832A1///3433-EP2316833A1///3433-EP2316834A1///3433-EP2316974A1///3433-EP2371811A2///3433-EP2372804A1///3433-EP2374454A1///3433-EP2378585A1///3433-EP2380872A1///C15587///S-3174///72026-EP2308867A2///72026-EP2308870A2///103243-EP2301921A1///103243-EP2301926A1///138236-EP2292619A1///A804577///I14-4614///J-200113///1A6DB7C2-2EA6-42E1-B6EC-C3CC62C53D21///InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9///111055-93-7///273-25-6///273-26-7///915749-01-8",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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(86.04168701171875, 3446.390625), (88.023948669433594, 2742883.75), (88.525978088378906, 108167.7890625), (89.026084899902344, 15783.5341796875), (90.526649475097656, 480123.625), (91.028762817382812, 29009.076171875), (92.026710510253906, 3642.88671875), (94.023834228515625, 14367.033203125), (97.008354187011719, 287035.4375), (97.029121398925781, 101095.71875), (98.060882568359375, 6637.3095703125), (98.662651062011719, 4653.5126953125), (99.531867980957031, 196493.4375), (100.02381896972656, 5710.9814453125), (100.03362274169922, 5555.17919921875), (102.01372528076172, 95502.8203125), (102.02105712890625, 5231.7822265625), (102.03453826904297, 7175.470703125), (102.05558013916016, 4898.1435546875), (102.09278869628906, 3906.904052734375), (102.97114562988281, 34999.69921875), (105.87327575683594, 6748.49755859375), (118.96819305419922, 18385.328125), (120.02418518066406, 1402625.125), (120.98176574707031, 6262.6474609375), (121.02745056152344, 6564.49609375), (122.02792358398438, 5011.63232421875), (125.02394866943359, 16117.5966796875), (137.21855163574219, 5069.55859375), (139.01841735839844, 12277.568359375), (141.98551940917969, 3285.70361328125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FXLOVSHXALFLKQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000628783,"FXLOVSHXALFLKQ-UHFFFAOYSA-N",32474,"CHEBI:28617","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28617","A tolualdehyde compound with the methyl substituent at the 4-position.","C8H8O","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758",null,null,"CPD-8773",120.0575149,"p-Tolualdehyde","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N",0,1,0,7725,"http://pubchem.ncbi.nlm.nih.gov/compound/7725","chebi///wikidata///metacyc///hmdb","p-Tolualdehyde///4-METHYLBENZALDEHYDE///104-87-0///4-Tolualdehyde///p-Formyltoluene///p-Tolylaldehyde///p-Toluylaldehyde///para-Tolualdehyde///p-Methylbenzaldehyde///Benzaldehyde, 4-methyl-///para-Methylbenzaldehyde///para-Toluyl aldehyde///4-Methyl-Benzaldehyde///4-Toluylaldehyde///PTAL///4-Toluicaldehyde///NSC 2224///UNII-GAX22QZ28Q///CCRIS 2942///CHEMBL190927///CHEBI:28617///HSDB 5361///FXLOVSHXALFLKQ-UHFFFAOYSA-N///EINECS 203-246-9///AI3-24380///Tolualdehydes///p-tolu-aldehyde///4-Formyltoluene///p-toluenealdehyde///p-toluic aldehyde///p-tolyl-methanone///p-Tolualdehyde, c///4-methyl benzaldehyde///p-4-methylbenzaldehyde///PubChem15497///ACMC-1BNIE///AC1L1PER///AC1Q2LUR///TOLUALDEHYDE, P-///bmse000527///DSSTox_CID_21520///GAX22QZ28Q///DSSTox_GSID_41520///SCHEMBL29171///T35602_ALDRICH///KSC211Q5P///W306800_ALDRICH///Jsp000473///89850_FLUKA///TIMTEC-BB SBB040232///NSC2224///ZINC896404///METHYL, (4-FORMYLPHENYL)-///NSC-2224///AKOS BBS-00003200///Tox21_304012///ANW-15131///BDBM50159265///LABOTEST-BB LT00930011///LABOTEST-BB LT03333783///ZINC00896404///AKOS000119345///AS02824///MCULE-2461351642///PS-5663///RP19375///TRA0056352///NCGC00357225-01///AC-16956///AJ-24233///AK-65210///AN-24696///BC211019///CAS-104-87-0///CJ-04490///LS-25098///OR034328///OR196956///OR196957///OR243068///ZB015084///DB-003768///ST2418483///TR-001051///FT-0652962///LT00930011///T0259///C06758///A801081///3B4-1127///I01-5966///W-108803///F2190-0585///UNII-ALC105UA3K component FXLOVSHXALFLKQ-UHFFFAOYSA-N///InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H",null,32474,"CHEBI:28617","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28617","A tolualdehyde compound with the methyl substituent at the 4-position.","C8H8O","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758",null,null,"CPD-8773",120.0575149,"p-Tolualdehyde","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N",0,1,0,7725,"http://pubchem.ncbi.nlm.nih.gov/compound/7725","chebi///wikidata///metacyc///hmdb","p-Tolualdehyde///4-METHYLBENZALDEHYDE///104-87-0///4-Tolualdehyde///p-Formyltoluene///p-Tolylaldehyde///p-Toluylaldehyde///para-Tolualdehyde///p-Methylbenzaldehyde///Benzaldehyde, 4-methyl-///para-Methylbenzaldehyde///para-Toluyl aldehyde///4-Methyl-Benzaldehyde///4-Toluylaldehyde///PTAL///4-Toluicaldehyde///NSC 2224///UNII-GAX22QZ28Q///CCRIS 2942///CHEMBL190927///CHEBI:28617///HSDB 5361///FXLOVSHXALFLKQ-UHFFFAOYSA-N///EINECS 203-246-9///AI3-24380///Tolualdehydes///p-tolu-aldehyde///4-Formyltoluene///p-toluenealdehyde///p-toluic aldehyde///p-tolyl-methanone///p-Tolualdehyde, c///4-methyl benzaldehyde///p-4-methylbenzaldehyde///PubChem15497///ACMC-1BNIE///AC1L1PER///AC1Q2LUR///TOLUALDEHYDE, P-///bmse000527///DSSTox_CID_21520///GAX22QZ28Q///DSSTox_GSID_41520///SCHEMBL29171///T35602_ALDRICH///KSC211Q5P///W306800_ALDRICH///Jsp000473///89850_FLUKA///TIMTEC-BB SBB040232///NSC2224///ZINC896404///METHYL, (4-FORMYLPHENYL)-///NSC-2224///AKOS BBS-00003200///Tox21_304012///ANW-15131///BDBM50159265///LABOTEST-BB LT00930011///LABOTEST-BB LT03333783///ZINC00896404///AKOS000119345///AS02824///MCULE-2461351642///PS-5663///RP19375///TRA0056352///NCGC00357225-01///AC-16956///AJ-24233///AK-65210///AN-24696///BC211019///CAS-104-87-0///CJ-04490///LS-25098///OR034328///OR196956///OR196957///OR243068///ZB015084///DB-003768///ST2418483///TR-001051///FT-0652962///LT00930011///T0259///C06758///A801081///3B4-1127///I01-5966///W-108803///F2190-0585///UNII-ALC105UA3K component FXLOVSHXALFLKQ-UHFFFAOYSA-N///InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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153294.84375), (89.021392822265625, 5299.97509765625), (89.026252746582031, 29110.09765625), (90.285568237304688, 3422.981689453125), (90.526611328125, 720588.25), (91.028511047363281, 37162.76953125), (92.773689270019531, 3459.978271484375), (93.015945434570312, 4846.04443359375), (94.023788452148438, 32882.30859375), (97.008346557617188, 322593.4375), (97.029098510742188, 163735.03125), (97.53057861328125, 6135.501953125), (97.991912841796875, 7397.97705078125), (98.061042785644531, 5635.27294921875), (98.66265869140625, 7241.34619140625), (99.034027099609375, 3690.532958984375), (99.531829833984375, 412025.25), (100.03334808349609, 24560.232421875), (100.04035186767578, 5112.02001953125), (102.01368713378906, 82990.3828125), (102.02065277099609, 5040.4560546875), (102.03427886962891, 19949.021484375), (102.09199523925781, 3360.35302734375), (102.97092437744141, 23003.92578125), (103.02859497070312, 5359.3056640625), (105.87319183349609, 5548.365234375), (108.53715515136719, 5432.625), (109.04696655273438, 3856.8876953125), (111.03981781005859, 7911.38330078125), (118.96804046630859, 21846.4921875), (120.02413940429688, 1441105.75), (121.02780914306641, 7969.091796875), (122.02858734130859, 4507.75244140625), (125.02379608154297, 14944.4580078125), (130.03382873535156, 5942.51220703125), (137.2188720703125, 4273.8876953125), (137.62796020507812, 3566.801513671875), (139.0181884765625, 23140.998046875), (139.02760314941406, 3691.24365234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AWMVMTVKBNGEAK-MRVPVSSYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.75e-07,"d":"2.75E-07"},"AWMVMTVKBNGEAK-MRVPVSSYSA-N",6287,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","The (S)-enantiomer of styrene oxide.","C8H8O",{"$nulls":3},"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",{"$nulls":5},"CPD-13773",120.0575149,"(S)-Styrene oxide","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2","AWMVMTVKBNGEAK-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",0,1,0,114946,"http://pubchem.ncbi.nlm.nih.gov/compound/114946","chebi///metacyc","(S)-Styrene oxide///20780-54-5///(S)-2-Phenyloxirane///S-Phenyloxirane///(2S)-2-phenyloxirane///S-(Epoxyethyl)benzene///(S)-(+)-Styrene oxide///(S)-Phenyloxirane///(S)-Phenylethylene oxide///(S)-(-)-Styrene oxide///CCRIS 4094///Benzene, (epoxyethyl)-, (S)-///(S)-phenyl oxirane///PubChem5835///AC1Q1IEA///(S)-(-)-Phenyloxirane///AC1Q70HB///SCHEMBL987488///UNII-AV5P894C84///540102_ALDRICH///AC1L3G95///Jsp004262///CHEBI:51014///CTK1A1845///AWMVMTVKBNGEAK-MRVPVSSYSA-N///AV5P894C84///KST-1A0012///ZINC901249///ACT02387///ANW-24219///AR-1A7898///CP-526///ZINC00901249///AKOS016843180///RP08646///AK-79213///CJ-04532///HE000379///HE077741///KB-05667///LS-30066///LS-30067///ZB015255///AB0011440///ST2408316///TL8001718///C20782///K-6018///A814881///Q-200028///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-MRVPVSSYSA-N",null,6287,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","The (S)-enantiomer of styrene oxide.","C8H8O",{"$nulls":3},"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",{"$nulls":5},"CPD-13773",120.0575149,"(S)-Styrene 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methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,65098,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","A methyl ketone that is acetone in which one of the hydrogens of the methyl group has been replaced by a phenyl group.","C8H8O","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",120.0575149,"ACETOPHENONE","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",0,1,0,7410,"http://pubchem.ncbi.nlm.nih.gov/compound/7410","chebi///wikidata///metacyc///hmdb","ACETOPHENONE///1-Phenylethanone///Methyl phenyl ketone///98-86-2///Acetylbenzene///Ethanone, 1-phenyl-///Phenyl methyl ketone///Acetophenon///Hypnone///Benzoyl methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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39934.28125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PCSKKIUURRTAEM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.001758603,"PCSKKIUURRTAEM-UHFFFAOYSA-N",92356,"CHEBI:89118","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89118",null,"C6H6O4","HMDB29188///HMDB02432","http://www.hmdb.ca/metabolites/HMDB29188///http://www.hmdb.ca/metabolites/HMDB02432",null,"InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)","PCSKKIUURRTAEM-UHFFFAOYSA-N",{"$nulls":5},"CPD-14103",142.0266087,"5-Hydroxymethyl-2-furancarboxylic acid","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)","PCSKKIUURRTAEM-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)","PCSKKIUURRTAEM-UHFFFAOYSA-N",0,1,0,80642,"http://pubchem.ncbi.nlm.nih.gov/compound/80642","chebi///metacyc///hmdb","5-Hydroxymethyl-2-furancarboxylic acid///6338-41-6///Sumiki's acid///5-(hydroxymethyl)furan-2-carboxylic acid///5-Hydroxymethyl-2-furoic acid///5-Hydroxymethyl-furan-2-carboxylic acid///5-(Hydroxymethyl)-2-furoic acid///5-hydroxymethylfuran-2-carboxylic acid///5-hydroxymethylfuroic acid///5-Hydroxymethyl-2-furoate///5-hydroxymethylfuranoic acid///CHEBI:89118///2-Furoic acid, 5-(hydroxymethyl)-///BAS 00404252///2-Furancarboxylic acid, 5-(hydroxymethyl)-///5-hydroxymethylfuroate///5-hydroxymethylfuranoate///AC1L2ZTX///AC1Q5UHN///ACMC-1B8DO///5-HMFA///DSSTox_CID_13098///DSSTox_RID_79050///DSSTox_GSID_33098///Oprea1_060549///Oprea1_518608///SCHEMBL50822///5-(Hydroxymethyl)furoic acid///5-(hydroxymethyl)-2-Furoate///CHEMBL468037///CTK5B8927///HMDB02432///5-Hydroxymethyl-2-furancarboxylate///5-hydroxymethylfurancarboxylic acid///HMS1681G08///ZINC327584///ALBB-004523///NSC40739///5-Hydroxymethyl-furan-2-carboxylate///Tox21_201082///ANW-49683///AR-1G8542///BBL015780///CH-796///GEO-03105///MFCD03274472///NSC 40739///NSC-40739///SBB047405///STK256640",null,92356,"CHEBI:89118","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89118",null,"C6H6O4","HMDB29188///HMDB02432","http://www.hmdb.ca/metabolites/HMDB29188///http://www.hmdb.ca/metabolites/HMDB02432",null,"InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)","PCSKKIUURRTAEM-UHFFFAOYSA-N",{"$nulls":5},"CPD-14103",142.0266087,"5-Hydroxymethyl-2-furancarboxylic acid","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)","PCSKKIUURRTAEM-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)","PCSKKIUURRTAEM-UHFFFAOYSA-N",0,1,0,80642,"http://pubchem.ncbi.nlm.nih.gov/compound/80642","chebi///metacyc///hmdb","5-Hydroxymethyl-2-furancarboxylic acid///6338-41-6///Sumiki's acid///5-(hydroxymethyl)furan-2-carboxylic acid///5-Hydroxymethyl-2-furoic acid///5-Hydroxymethyl-furan-2-carboxylic acid///5-(Hydroxymethyl)-2-furoic acid///5-hydroxymethylfuran-2-carboxylic acid///5-hydroxymethylfuroic acid///5-Hydroxymethyl-2-furoate///5-hydroxymethylfuranoic acid///CHEBI:89118///2-Furoic acid, 5-(hydroxymethyl)-///BAS 00404252///2-Furancarboxylic acid, 5-(hydroxymethyl)-///5-hydroxymethylfuroate///5-hydroxymethylfuranoate///AC1L2ZTX///AC1Q5UHN///ACMC-1B8DO///5-HMFA///DSSTox_CID_13098///DSSTox_RID_79050///DSSTox_GSID_33098///Oprea1_060549///Oprea1_518608///SCHEMBL50822///5-(Hydroxymethyl)furoic acid///5-(hydroxymethyl)-2-Furoate///CHEMBL468037///CTK5B8927///HMDB02432///5-Hydroxymethyl-2-furancarboxylate///5-hydroxymethylfurancarboxylic acid///HMS1681G08///ZINC327584///ALBB-004523///NSC40739///5-Hydroxymethyl-furan-2-carboxylate///Tox21_201082///ANW-49683///AR-1G8542///BBL015780///CH-796///GEO-03105///MFCD03274472///NSC 40739///NSC-40739///SBB047405///STK256640",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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51756.203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZPEHSARSWGDCEX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000774229,"ZPEHSARSWGDCEX-UHFFFAOYSA-N",155837,"CHEBI:58425///CHEBI:18267","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58425///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18267","A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.///The 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid.","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586",null,null,"3-OXOADIPATE-ENOL-LACTONE",142.0266087,"3-Oxoadipate enol-lactone","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N",0,1,0,104,"http://pubchem.ncbi.nlm.nih.gov/compound/104","chebi///metacyc","3-Oxoadipate enol-lactone///(5-oxo-4,5-dihydrofuran-2-yl)acetic acid///C03586///AC1L18HL///SCHEMBL13176945///CHEBI:18267///CTK7J1994///AKOS006376286///2-(2-oxo-3H-furan-5-yl)acetic acid///5-oxo-4,5-dihydro-2-furylacetic acid",null,155837,"CHEBI:58425///CHEBI:18267","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58425///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18267","A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.///The 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid.","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586",null,null,"3-OXOADIPATE-ENOL-LACTONE",142.0266087,"3-Oxoadipate enol-lactone","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N",0,1,0,104,"http://pubchem.ncbi.nlm.nih.gov/compound/104","chebi///metacyc","3-Oxoadipate enol-lactone///(5-oxo-4,5-dihydrofuran-2-yl)acetic acid///C03586///AC1L18HL///SCHEMBL13176945///CHEBI:18267///CTK7J1994///AKOS006376286///2-(2-oxo-3H-furan-5-yl)acetic acid///5-oxo-4,5-dihydro-2-furylacetic acid",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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51756.203125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DZAIOXUZHHTJKN-VKHMYHEASA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.11e-05,"d":"6.11E-05"},"DZAIOXUZHHTJKN-VKHMYHEASA-N",26507,{"$nulls":3},"C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/m0/s1","DZAIOXUZHHTJKN-VKHMYHEASA-N",{"$nulls":3},"LMFA01050378","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050378",null,120.0422587,"3S,4-dihydroxy-butyric acid","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)","DZAIOXUZHHTJKN-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/m0/s1","DZAIOXUZHHTJKN-VKHMYHEASA-N",0,1,0,10920498,"http://pubchem.ncbi.nlm.nih.gov/compound/10920498","lipidmaps","3S,4-dihydroxy-butyric acid///3S,4-dihydroxy-butanoic acid///(S)-3,4-Dihydroxybutyric 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(99.531768798828125, 603907.125), (100.02386474609375, 12742.12109375), (100.03359985351562, 26396.26171875), (100.04194641113281, 15862.4345703125), (102.01374053955078, 34558.125), (102.03443908691406, 210955.46875), (102.05535125732422, 3943.721923828125), (102.09193420410156, 20992.447265625), (102.53611755371094, 14644.86328125), (106.53955841064453, 4441.845703125), (111.03968048095703, 24901.119140625), (116.00241851806641, 6863.234375), (118.96785736083984, 16254.99609375), (120.02410125732422, 375717.125), (120.55521392822266, 13198.84375), (121.02812957763672, 4228.62451171875), (122.02806091308594, 2957.371337890625), (122.54791259765625, 4295.29150390625), (125.02397155761719, 22047.556640625), (130.03387451171875, 7616.93701171875), (136.03364562988281, 3333.29052734375), (139.01814270019531, 45551.44140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AWMVMTVKBNGEAK-MRVPVSSYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.69e-07,"d":"2.69E-07"},"AWMVMTVKBNGEAK-MRVPVSSYSA-N",6287,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","The (S)-enantiomer of styrene oxide.","C8H8O",{"$nulls":3},"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",{"$nulls":5},"CPD-13773",120.0575149,"(S)-Styrene oxide","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2","AWMVMTVKBNGEAK-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",0,1,0,114946,"http://pubchem.ncbi.nlm.nih.gov/compound/114946","chebi///metacyc","(S)-Styrene oxide///20780-54-5///(S)-2-Phenyloxirane///S-Phenyloxirane///(2S)-2-phenyloxirane///S-(Epoxyethyl)benzene///(S)-(+)-Styrene oxide///(S)-Phenyloxirane///(S)-Phenylethylene oxide///(S)-(-)-Styrene oxide///CCRIS 4094///Benzene, (epoxyethyl)-, (S)-///(S)-phenyl oxirane///PubChem5835///AC1Q1IEA///(S)-(-)-Phenyloxirane///AC1Q70HB///SCHEMBL987488///UNII-AV5P894C84///540102_ALDRICH///AC1L3G95///Jsp004262///CHEBI:51014///CTK1A1845///AWMVMTVKBNGEAK-MRVPVSSYSA-N///AV5P894C84///KST-1A0012///ZINC901249///ACT02387///ANW-24219///AR-1A7898///CP-526///ZINC00901249///AKOS016843180///RP08646///AK-79213///CJ-04532///HE000379///HE077741///KB-05667///LS-30066///LS-30067///ZB015255///AB0011440///ST2408316///TL8001718///C20782///K-6018///A814881///Q-200028///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-MRVPVSSYSA-N",null,6287,"CHEBI:51014","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51014","The (S)-enantiomer of styrene oxide.","C8H8O",{"$nulls":3},"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",{"$nulls":5},"CPD-13773",120.0575149,"(S)-Styrene oxide","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2","AWMVMTVKBNGEAK-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1","AWMVMTVKBNGEAK-MRVPVSSYSA-N",0,1,0,114946,"http://pubchem.ncbi.nlm.nih.gov/compound/114946","chebi///metacyc","(S)-Styrene oxide///20780-54-5///(S)-2-Phenyloxirane///S-Phenyloxirane///(2S)-2-phenyloxirane///S-(Epoxyethyl)benzene///(S)-(+)-Styrene oxide///(S)-Phenyloxirane///(S)-Phenylethylene oxide///(S)-(-)-Styrene oxide///CCRIS 4094///Benzene, (epoxyethyl)-, (S)-///(S)-phenyl oxirane///PubChem5835///AC1Q1IEA///(S)-(-)-Phenyloxirane///AC1Q70HB///SCHEMBL987488///UNII-AV5P894C84///540102_ALDRICH///AC1L3G95///Jsp004262///CHEBI:51014///CTK1A1845///AWMVMTVKBNGEAK-MRVPVSSYSA-N///AV5P894C84///KST-1A0012///ZINC901249///ACT02387///ANW-24219///AR-1A7898///CP-526///ZINC00901249///AKOS016843180///RP08646///AK-79213///CJ-04532///HE000379///HE077741///KB-05667///LS-30066///LS-30067///ZB015255///AB0011440///ST2408316///TL8001718///C20782///K-6018///A814881///Q-200028///UNII-9QH06NGT6O component AWMVMTVKBNGEAK-MRVPVSSYSA-N",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
[143,2.1856959,1665771,43.33,"('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')","[(54.161430358886719, 1809.8575439453125), (55.0552978515625, 2784.478515625), (55.935283660888672, 2587.050048828125), (56.050395965576172, 2043.2257080078125), (56.943172454833984, 7766.80029296875), (56.965850830078125, 92341.0078125), (57.935756683349609, 3398.1767578125), (58.505489349365234, 2893.976318359375), (58.943645477294922, 3040.4951171875), (59.931186676025391, 11838.7470703125), (60.461845397949219, 1665.306884765625), (60.938755035400391, 1781.079833984375), (60.958656311035156, 8064.67529296875), (60.987510681152344, 28320.865234375), (61.040615081787109, 3254.554931640625), (61.349296569824219, 1771.3465576171875), (61.928722381591797, 3235.873046875), (67.510810852050781, 11505.5166015625), (69.034332275390625, 3001.665283203125), (69.070808410644531, 1692.951904296875), (70.013504028320312, 10871.560546875), (71.952804565429688, 28499.60546875), (72.938026428222656, 19633.18359375), (73.938301086425781, 2330.34375), (75.9461669921875, 3676.550537109375), (76.516021728515625, 10407.4091796875), (78.9979248046875, 61298.8828125), (79.018722534179688, 128400.1796875), (79.520408630371094, 4223.1953125), (84.960540771484375, 656398.625), (88.023918151855469, 86771.5234375), (90.526657104492188, 7521.2509765625), (90.94854736328125, 9375.2490234375), (97.008346557617188, 316462.84375), (97.028976440429688, 10161.791015625), (98.06060791015625, 2551.235107421875), (99.531898498535156, 3383.81591796875), (100.95688629150391, 2345.037841796875), (102.01380157470703, 18718.12890625), (102.02276611328125, 2822.933349609375), (102.05577087402344, 2235.074462890625), (102.94898223876953, 3042.5771484375), (102.97095489501953, 146806.359375), (107.06621551513672, 1948.1378173828125), (113.96435546875, 7450.26123046875), (114.98732757568359, 2011.746337890625), (115.23651885986328, 1975.8621826171875), (116.97242736816406, 26821.99609375), (118.76334381103516, 2285.85693359375), (118.96793365478516, 35366.2109375), (119.96889495849609, 2300.454833984375), (120.02413940429688, 416103.09375), (120.96639251708984, 2075.142578125), (120.98133087158203, 58468.1484375), (121.02724456787109, 7087.3662109375), (125.02371978759766, 10975.9755859375), (125.98684692382812, 2644.7119140625), (131.97520446777344, 1995.070068359375), (132.96719360351562, 2400.56787109375), (138.9918212890625, 4165.07421875), (141.98368835449219, 3299.736572265625), (142.96736145019531, 3949.5859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YTBSYETUWUMLBZ-DMTCNVIQSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.22E-6,"d":"1.22E-06"},"YTBSYETUWUMLBZ-DMTCNVIQSA-N",150306,"CHEBI:21288","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21288","The L-enantiomer of erythrose.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m1/s1","YTBSYETUWUMLBZ-DMTCNVIQSA-N",{"$nulls":6},120.0422587,"L-Erythrose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m1/s1","YTBSYETUWUMLBZ-DMTCNVIQSA-N",0,1,0,5460674,"http://pubchem.ncbi.nlm.nih.gov/compound/5460674","chebi","L-Erythrose///533-49-3///L-(+)-Erythrose///(2S,3S)-2,3,4-trihydroxybutanal///L-erythro-tetrose///L(+)-Erythrose///UNII-96DH71781X///D-Erythrose///AC1NUTJS///L- -ERYTHROSE///E0758_SIGMA///SCHEMBL424699///CHEBI:21288///CTK4J7706///ZINC1760169///EINECS 208-567-8///7579AB///MFCD00064377///ZINC01760169///96DH71781X///WURCS=1.0/1,0/[o11h]///(2S,3S)-2,3,4-tris(oxidanyl)butanal///AJ-31567///AK122594///CA000103///CJ-29770///OR014669///OR036854///Butanal,2,3,4-trihydroxy-, (2S,3S)-///DB-052311///KB-206632///FT-0627796///K-9675///A831843///W-203013///UNII-756EZ12FT6 component YTBSYETUWUMLBZ-DMTCNVIQSA-N",null,150306,"CHEBI:21288","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21288","The L-enantiomer of erythrose.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m1/s1","YTBSYETUWUMLBZ-DMTCNVIQSA-N",{"$nulls":6},120.0422587,"L-Erythrose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m1/s1","YTBSYETUWUMLBZ-DMTCNVIQSA-N",0,1,0,5460674,"http://pubchem.ncbi.nlm.nih.gov/compound/5460674","chebi","L-Erythrose///533-49-3///L-(+)-Erythrose///(2S,3S)-2,3,4-trihydroxybutanal///L-erythro-tetrose///L(+)-Erythrose///UNII-96DH71781X///D-Erythrose///AC1NUTJS///L- -ERYTHROSE///E0758_SIGMA///SCHEMBL424699///CHEBI:21288///CTK4J7706///ZINC1760169///EINECS 208-567-8///7579AB///MFCD00064377///ZINC01760169///96DH71781X///WURCS=1.0/1,0/[o11h]///(2S,3S)-2,3,4-tris(oxidanyl)butanal///AJ-31567///AK122594///CA000103///CJ-29770///OR014669///OR036854///Butanal,2,3,4-trihydroxy-, (2S,3S)-///DB-052311///KB-206632///FT-0627796///K-9675///A831843///W-203013///UNII-756EZ12FT6 component YTBSYETUWUMLBZ-DMTCNVIQSA-N",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
[143,2.5434197,8657142,43.33,"('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')","[(56.965862274169922, 418096.09375), (58.505470275878906, 39502.546875), (59.061447143554688, 905086.4375), (59.931236267089844, 8524.904296875), (60.04254150390625, 8580.7900390625), (60.045455932617188, 233636.65625), (60.058364868164062, 7303.9306640625), (60.064826965332031, 39257.625), (60.958633422851562, 23461.67578125), (60.987506866455078, 70883.6015625), (61.008110046386719, 6350.154296875), (67.510841369628906, 116072.953125), (70.013519287109375, 70843.7578125), (71.9527587890625, 6650.06787109375), (72.938064575195312, 6283.181640625), (76.516189575195312, 57765.13671875), (78.998031616210938, 158449.125), (79.018768310546875, 735491.9375), (79.520462036132812, 26567.876953125), (84.960601806640625, 379390.84375), (84.9658203125, 12028.3095703125), (88.02398681640625, 741896.25), (88.525726318359375, 31964.6875), (90.526863098144531, 37099.06640625), (92.863052368164062, 5510.7021484375), (97.008392333984375, 407358.53125), (97.02911376953125, 69913.96875), (98.060546875, 6976.033203125), (99.5318603515625, 56026.3671875), (100.08769989013672, 66260.78125), (101.07176971435547, 101108.0), (101.09095764160156, 6460.7861328125), (102.01343536376953, 39873.234375), (102.07492828369141, 5946.0224609375), (102.97091674804688, 63088.24609375), (118.96798706054688, 30114.603515625), (120.02419281005859, 691650.0625), (120.98159790039062, 13271.927734375), (125.02408599853516, 9282.9912109375), (135.82748413085938, 6038.58740234375), (142.09800720214844, 27811.552734375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_LOUGYXZSURQALL-PWNYCUMCSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000366201,"LOUGYXZSURQALL-PWNYCUMCSA-N",69549,{"$nulls":3},"C4H8O4","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3-/m1/s1","LOUGYXZSURQALL-PWNYCUMCSA-N",{"$nulls":6},120.0422587,"4-Deoxyerythronic acid","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3-/m1/s1","LOUGYXZSURQALL-PWNYCUMCSA-N",0,1,0,13120901,"http://pubchem.ncbi.nlm.nih.gov/compound/13120901","hmdb","4-Deoxyerythronic acid///4-Deoxyerythronate///4-deoxy-Erythronate///2,3-erythro-Dihydroxybutyric acid///(R*,R*)-2,3-dihydroxy-Butanoate///(2R,3R)-2,3-dihydroxybutanoic acid///(R*,R*)-2,3-dihydroxy-Butanoic acid///4-Deoxy-D-erythronic acid///SCHEMBL7525838///HMDB00498///ZINC1695857///AKOS006380892///15851-57-7",null,69549,{"$nulls":3},"C4H8O4","HMDB00498","http://www.hmdb.ca/metabolites/HMDB00498",null,"InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3-/m1/s1","LOUGYXZSURQALL-PWNYCUMCSA-N",{"$nulls":6},120.0422587,"4-Deoxyerythronic acid","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3-/m1/s1","LOUGYXZSURQALL-PWNYCUMCSA-N",0,1,0,13120901,"http://pubchem.ncbi.nlm.nih.gov/compound/13120901","hmdb","4-Deoxyerythronic acid///4-Deoxyerythronate///4-deoxy-Erythronate///2,3-erythro-Dihydroxybutyric acid///(R*,R*)-2,3-dihydroxy-Butanoate///(2R,3R)-2,3-dihydroxybutanoic acid///(R*,R*)-2,3-dihydroxy-Butanoic acid///4-Deoxy-D-erythronic acid///SCHEMBL7525838///HMDB00498///ZINC1695857///AKOS006380892///15851-57-7",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,65098,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","A methyl ketone that is acetone in which one of the hydrogens of the methyl group has been replaced by a phenyl group.","C8H8O","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",120.0575149,"ACETOPHENONE","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",0,1,0,7410,"http://pubchem.ncbi.nlm.nih.gov/compound/7410","chebi///wikidata///metacyc///hmdb","ACETOPHENONE///1-Phenylethanone///Methyl phenyl ketone///98-86-2///Acetylbenzene///Ethanone, 1-phenyl-///Phenyl methyl ketone///Acetophenon///Hypnone///Benzoyl methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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0.00054857990946]",0.00798023,"RDJUHLUBPADHNP-UHFFFAOYSA-N",105684,"CHEBI:16746","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16746",null,"C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H","RDJUHLUBPADHNP-UHFFFAOYSA-N",null,"c03743","http://www.genome.jp/dbget-bin/www_bget?c03743",null,null,"1235-TETRAHYDROXYBENZENE",142.0266087,"1,2,3,5-tetrahydroxybenzene","InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H","RDJUHLUBPADHNP-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H","RDJUHLUBPADHNP-UHFFFAOYSA-N",0,1,0,12,"http://pubchem.ncbi.nlm.nih.gov/compound/12","chebi///wikidata///metacyc","1,2,3,5-tetrahydroxybenzene///1,2,3,5-Benzenetetrol///benzene-1,2,3,5-tetrol///634-94-6///5-hydroxypyrogallol///C03743///AC1Q79ZN///SCHEMBL67497///AC1L18A1///CHEBI:16746///RDJUHLUBPADHNP-UHFFFAOYSA-N///KST-1B6889///ZINC901826///AR-1B5201///ZINC00901826///AKOS006312269///OR038909///A8823",null,105684,"CHEBI:16746","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16746",null,"C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H","RDJUHLUBPADHNP-UHFFFAOYSA-N",null,"c03743","http://www.genome.jp/dbget-bin/www_bget?c03743",null,null,"1235-TETRAHYDROXYBENZENE",142.0266087,"1,2,3,5-tetrahydroxybenzene","InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H","RDJUHLUBPADHNP-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H","RDJUHLUBPADHNP-UHFFFAOYSA-N",0,1,0,12,"http://pubchem.ncbi.nlm.nih.gov/compound/12","chebi///wikidata///metacyc","1,2,3,5-tetrahydroxybenzene///1,2,3,5-Benzenetetrol///benzene-1,2,3,5-tetrol///634-94-6///5-hydroxypyrogallol///C03743///AC1Q79ZN///SCHEMBL67497///AC1L18A1///CHEBI:16746///RDJUHLUBPADHNP-UHFFFAOYSA-N///KST-1B6889///ZINC901826///AR-1B5201///ZINC00901826///AKOS006312269///OR038909///A8823",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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(116.88039398193359, 4622.27978515625), (116.97245025634766, 3771.505615234375), (118.96785736083984, 17427.78125), (120.02409362792969, 943727.3125), (120.98176574707031, 3382.5537109375), (121.02748107910156, 7121.26806640625), (125.02365112304688, 13851.283203125), (133.37960815429688, 6306.5087890625), (139.01821899414062, 14776.291015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JDBGXEHEIRGOBU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.001586211,"JDBGXEHEIRGOBU-UHFFFAOYSA-N",53526,"CHEBI:16964","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16964","A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position.","C5H6N2O3","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088",null,null,"CPD-254",142.0378421,"5-Hydroxymethyluracil","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",0,1,0,78168,"http://pubchem.ncbi.nlm.nih.gov/compound/78168","msmls///chebi///metacyc///hmdb","5-Hydroxymethyluracil///4433-40-3///5-(Hydroxymethyl)uracil///5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE///5-Oxymethyluracil///5-Hydroxymethyl uracil///5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione///Uracil, 5-(hydroxymethyl)-///4-Methyl-5-oxyuracil///a-Hydroxythymine///5-Hydroxymethyl-1H-pyrimidine-2,4-dione///alpha-Hydroxythymine///5-(hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione///5-(hydroxymethyl)-1H-pyrimidine-2,4-dione///Thymine, alpha-hydroxy-///2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///Thymine, .alpha.-hydroxy-///JDBGXEHEIRGOBU-UHFFFAOYSA-N///EINECS 224-636-5///NSC 20901///5-(Hydroxymethyl)pyrimidine-2,4-diol///2,4-Dihydroxy-5-hydroxymethylpyrimidine///AI3-62720///5-(hydroxymethyl)-2,4(1h,3h)-pyrimidindion///5-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione///HMU///5-?(HYDROXYMETHYL)-?2,?4(1H,?3H)-?PYRIMIDINEDIONE///5-methyloluracil///hydroxymethyluracil///zlchem 397///ACMC-20a4qt///AC1L2UMY///AC1Q6CHY///hydroxymethylpyrimidinedione///SCHEMBL44459///KSC493C9D///UNII-590TQ3GL34///5-(Hydroxymethyl)uracil 99%///CCRIS 8815///SCHEMBL5744433///5-HYDROXY METHYL URACIL///STOCK1N-27060///CHEBI:16964///CTK3J3191///HMDB00469///ZLC0245///590TQ3GL34///HMS1619D05///HMS3649O14///ZINC114121///EBD20644///NSC20901///ANW-57075///AR-1G5614///CH-269///MFCD00006070///NSC-20901///SBB000084///STL453062///ZINC00114121///AKOS002270843///AKOS022634000///AN-8058///CL23683///HD-0707///HP21209///MCULE-2866555326///QC-4077///RP09852///5-(Hydroxymethyl)-2,4-pyrimidinediol #///AJ-11466///BC678661///CJ-00833///HC210234///HE009516///HE283475///HE283476///HE343589///KB-43420///SC-09042///ST025229///ZB003847///AB0100791///DB-008902///LS-158692///2,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///FT-0619713///ST24029294///5-hydroxymethyl-2,4(1H,3H)-pyrimidinedione///C03088///X-2066///I14-1420///W-106201///F3096-1963",null,53526,"CHEBI:16964","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16964","A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position.","C5H6N2O3","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088",null,null,"CPD-254",142.0378421,"5-Hydroxymethyluracil","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",0,1,0,78168,"http://pubchem.ncbi.nlm.nih.gov/compound/78168","msmls///chebi///metacyc///hmdb","5-Hydroxymethyluracil///4433-40-3///5-(Hydroxymethyl)uracil///5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE///5-Oxymethyluracil///5-Hydroxymethyl uracil///5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione///Uracil, 5-(hydroxymethyl)-///4-Methyl-5-oxyuracil///a-Hydroxythymine///5-Hydroxymethyl-1H-pyrimidine-2,4-dione///alpha-Hydroxythymine///5-(hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione///5-(hydroxymethyl)-1H-pyrimidine-2,4-dione///Thymine, alpha-hydroxy-///2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///Thymine, .alpha.-hydroxy-///JDBGXEHEIRGOBU-UHFFFAOYSA-N///EINECS 224-636-5///NSC 20901///5-(Hydroxymethyl)pyrimidine-2,4-diol///2,4-Dihydroxy-5-hydroxymethylpyrimidine///AI3-62720///5-(hydroxymethyl)-2,4(1h,3h)-pyrimidindion///5-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione///HMU///5-?(HYDROXYMETHYL)-?2,?4(1H,?3H)-?PYRIMIDINEDIONE///5-methyloluracil///hydroxymethyluracil///zlchem 397///ACMC-20a4qt///AC1L2UMY///AC1Q6CHY///hydroxymethylpyrimidinedione///SCHEMBL44459///KSC493C9D///UNII-590TQ3GL34///5-(Hydroxymethyl)uracil 99%///CCRIS 8815///SCHEMBL5744433///5-HYDROXY METHYL URACIL///STOCK1N-27060///CHEBI:16964///CTK3J3191///HMDB00469///ZLC0245///590TQ3GL34///HMS1619D05///HMS3649O14///ZINC114121///EBD20644///NSC20901///ANW-57075///AR-1G5614///CH-269///MFCD00006070///NSC-20901///SBB000084///STL453062///ZINC00114121///AKOS002270843///AKOS022634000///AN-8058///CL23683///HD-0707///HP21209///MCULE-2866555326///QC-4077///RP09852///5-(Hydroxymethyl)-2,4-pyrimidinediol #///AJ-11466///BC678661///CJ-00833///HC210234///HE009516///HE283475///HE283476///HE343589///KB-43420///SC-09042///ST025229///ZB003847///AB0100791///DB-008902///LS-158692///2,3H)-Pyrimidinedione, 5-(hydroxymethyl)-///FT-0619713///ST24029294///5-hydroxymethyl-2,4(1H,3H)-pyrimidinedione///C03088///X-2066///I14-1420///W-106201///F3096-1963",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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major species at pH 7.3.///A muconic semialdehyde having a hydroxy substituent at the 2-position.","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)","KGLCZTRXNNGESL-UHFFFAOYSA-N",{"$nulls":3},"LMFA01030970","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030970",null,142.0266087,"2-hydroxy-6-oxohexa-2,4-dienoate///2-hydroxy-6-oxohexa-2,4-dienoic acid","InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)","KGLCZTRXNNGESL-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)","KGLCZTRXNNGESL-UHFFFAOYSA-N",0,1,0,70678534,"http://pubchem.ncbi.nlm.nih.gov/compound/70678534","chebi///lipidmaps","2-hydroxy-6-oxohexa-2,4-dienoate///2-hydroxy-6-oxohexa-2,4-dienoate anion///2-hydroxy-6-oxohexa-2,4-dienoate(1-)",null,61068,"CHEBI:17236///CHEBI:58068","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17236///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58068","The conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3.///A muconic semialdehyde having a hydroxy substituent at the 2-position.","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)","KGLCZTRXNNGESL-UHFFFAOYSA-N",{"$nulls":3},"LMFA01030970","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01030970",null,142.0266087,"2-hydroxy-6-oxohexa-2,4-dienoate///2-hydroxy-6-oxohexa-2,4-dienoic acid","InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)","KGLCZTRXNNGESL-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)","KGLCZTRXNNGESL-UHFFFAOYSA-N",0,1,0,70678534,"http://pubchem.ncbi.nlm.nih.gov/compound/70678534","chebi///lipidmaps","2-hydroxy-6-oxohexa-2,4-dienoate///2-hydroxy-6-oxohexa-2,4-dienoate anion///2-hydroxy-6-oxohexa-2,4-dienoate(1-)",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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3417.253662109375), (139.01803588867188, 20830.396484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZPEHSARSWGDCEX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.001044261,"ZPEHSARSWGDCEX-UHFFFAOYSA-N",155837,"CHEBI:58425///CHEBI:18267","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58425///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18267","A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.///The 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid.","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586",null,null,"3-OXOADIPATE-ENOL-LACTONE",142.0266087,"3-Oxoadipate enol-lactone","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N",0,1,0,104,"http://pubchem.ncbi.nlm.nih.gov/compound/104","chebi///metacyc","3-Oxoadipate enol-lactone///(5-oxo-4,5-dihydrofuran-2-yl)acetic acid///C03586///AC1L18HL///SCHEMBL13176945///CHEBI:18267///CTK7J1994///AKOS006376286///2-(2-oxo-3H-furan-5-yl)acetic acid///5-oxo-4,5-dihydro-2-furylacetic acid",null,155837,"CHEBI:58425///CHEBI:18267","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58425///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18267","A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.///The 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid.","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586",null,null,"3-OXOADIPATE-ENOL-LACTONE",142.0266087,"3-Oxoadipate enol-lactone","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N",0,1,0,104,"http://pubchem.ncbi.nlm.nih.gov/compound/104","chebi///metacyc","3-Oxoadipate enol-lactone///(5-oxo-4,5-dihydrofuran-2-yl)acetic acid///C03586///AC1L18HL///SCHEMBL13176945///CHEBI:18267///CTK7J1994///AKOS006376286///2-(2-oxo-3H-furan-5-yl)acetic acid///5-oxo-4,5-dihydro-2-furylacetic acid",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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acid///SCHEMBL3447372///CTK7J7385///ZINC3593479///LMFA01050378///AKOS006375852",null,26507,{"$nulls":3},"C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/m0/s1","DZAIOXUZHHTJKN-VKHMYHEASA-N",{"$nulls":3},"LMFA01050378","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050378",null,120.0422587,"3S,4-dihydroxy-butyric acid","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)","DZAIOXUZHHTJKN-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/m0/s1","DZAIOXUZHHTJKN-VKHMYHEASA-N",0,1,0,10920498,"http://pubchem.ncbi.nlm.nih.gov/compound/10920498","lipidmaps","3S,4-dihydroxy-butyric acid///3S,4-dihydroxy-butanoic acid///(S)-3,4-Dihydroxybutyric acid///SCHEMBL3447372///CTK7J7385///ZINC3593479///LMFA01050378///AKOS006375852",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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description","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c1-3-4(5(7)8)2-10-6(3)9/h2H2,1H3,(H,7,8)","RJGPRLADVXLPFK-UHFFFAOYSA-N",{"$nulls":6},142.0266087,"Untitled","InChI=1S/C6H6O4/c1-3-4(5(7)8)2-10-6(3)9/h2H2,1H3,(H,7,8)","RJGPRLADVXLPFK-UHFFFAOYSA-N","InChI=1S/C6H6O4/c1-3-4(5(7)8)2-10-6(3)9/h2H2,1H3,(H,7,8)","RJGPRLADVXLPFK-UHFFFAOYSA-N",0,0,0,{"$nulls":5},2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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description","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N",{"$nulls":6},142.0266087,"Untitled","InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N",0,0,0,{"$nulls":5},187629,null,null,"No description","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N",{"$nulls":6},142.0266087,"Untitled","InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)","ZEACFIAQNKKVPN-UHFFFAOYSA-N",0,0,0,{"$nulls":5},2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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0.00054857990946]",0.001793863,"XOAAWQZATWQOTB-UHFFFAOYSA-N",142352,"CHEBI:507393///CHEBI:15891///CHEBI:32970","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:507393///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15891///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32970","The zwitterion formed from taurine by transfer of a proton from the sulfonyl to the amino group.  It is the major species existing at physiological pH.///A 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by an amino group at position 2.///An amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from  methionine and cysteine metabolism.","C2H7NO3S","HMDB00251","http://www.hmdb.ca/metabolites/HMDB00251",null,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","XOAAWQZATWQOTB-UHFFFAOYSA-N",null,"C00245","http://www.genome.jp/dbget-bin/www_bget?C00245",null,null,"TAURINE",125.0146641,"taurine","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","XOAAWQZATWQOTB-UHFFFAOYSA-N","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","XOAAWQZATWQOTB-UHFFFAOYSA-N",0,1,0,1123,"http://pubchem.ncbi.nlm.nih.gov/compound/1123","chebi///msmls///wikidata///metacyc///hmdb","taurine///2-aminoethanesulfonic acid///107-35-7///L-Taurine///tauphon///2-Aminoethylsulfonic acid///2-Sulfoethylamine///Ethanesulfonic acid, 2-amino-///O-Due///Aminoethanesulfonic acid///aminoethylsulfonic acid///beta-Aminoethylsulfonic acid///taufon///2-aminoethane-1-sulfonic acid///Taurinum [Latin]///Taurina [Spanish]///Aminoethylsulfonate///Taurine [INN]///b-Aminoethylsulfonate///1-Aminoethane-2-sulfonic acid///FEMA No. 3813///2-Aminoethylsulfonate///CCRIS 4721///AI3-18307///beta-Aminoethylsulfonate///NCI-C60606///b-Aminoethylsulfonic acid///NSC32428///UNII-1EQV5MLY3D///1-Aminoethane-2-sulfonate///2-aminoethane sulfonic acid///2-aminoethanesulfonate///C2H7NO3S///.beta.-Aminoethylsulfonic acid///CHEBI:15891///XOAAWQZATWQOTB-UHFFFAOYSA-N///EINECS 203-483-8///NSC 32428///107-35-7, 2-Aminoethanesulfonic acid///NCGC00015997-06///DSSTox_CID_1304///DSSTox_RID_76069///DSSTox_GSID_21304///91105-79-2///CAS-107-35-7///SMR000326743///TAU///Taukard///Taurina///Taurinum",null,142352,"CHEBI:507393///CHEBI:15891///CHEBI:32970","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:507393///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15891///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32970","The zwitterion formed from taurine by transfer of a proton from the sulfonyl to the amino group.  It is the major species existing at physiological pH.///A 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by an amino group at position 2.///An amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from  methionine and cysteine metabolism.","C2H7NO3S","HMDB00251","http://www.hmdb.ca/metabolites/HMDB00251",null,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","XOAAWQZATWQOTB-UHFFFAOYSA-N",null,"C00245","http://www.genome.jp/dbget-bin/www_bget?C00245",null,null,"TAURINE",125.0146641,"taurine","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","XOAAWQZATWQOTB-UHFFFAOYSA-N","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","XOAAWQZATWQOTB-UHFFFAOYSA-N",0,1,0,1123,"http://pubchem.ncbi.nlm.nih.gov/compound/1123","chebi///msmls///wikidata///metacyc///hmdb","taurine///2-aminoethanesulfonic acid///107-35-7///L-Taurine///tauphon///2-Aminoethylsulfonic acid///2-Sulfoethylamine///Ethanesulfonic acid, 2-amino-///O-Due///Aminoethanesulfonic acid///aminoethylsulfonic acid///beta-Aminoethylsulfonic acid///taufon///2-aminoethane-1-sulfonic acid///Taurinum [Latin]///Taurina [Spanish]///Aminoethylsulfonate///Taurine [INN]///b-Aminoethylsulfonate///1-Aminoethane-2-sulfonic acid///FEMA No. 3813///2-Aminoethylsulfonate///CCRIS 4721///AI3-18307///beta-Aminoethylsulfonate///NCI-C60606///b-Aminoethylsulfonic acid///NSC32428///UNII-1EQV5MLY3D///1-Aminoethane-2-sulfonate///2-aminoethane sulfonic acid///2-aminoethanesulfonate///C2H7NO3S///.beta.-Aminoethylsulfonic acid///CHEBI:15891///XOAAWQZATWQOTB-UHFFFAOYSA-N///EINECS 203-483-8///NSC 32428///107-35-7, 2-Aminoethanesulfonic acid///NCGC00015997-06///DSSTox_CID_1304///DSSTox_RID_76069///DSSTox_GSID_21304///91105-79-2///CAS-107-35-7///SMR000326743///TAU///Taukard///Taurina///Taurinum",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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description","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,4,9H,3H2","MBIIINATINKOKL-UHFFFAOYSA-N",{"$nulls":6},142.0266087,"Untitled","InChI=1S/C6H6O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,4,9H,3H2","MBIIINATINKOKL-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,4,9H,3H2","MBIIINATINKOKL-UHFFFAOYSA-N",0,0,0,{"$nulls":5},173436,null,null,"No description","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,4,9H,3H2","MBIIINATINKOKL-UHFFFAOYSA-N",{"$nulls":6},142.0266087,"Untitled","InChI=1S/C6H6O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,4,9H,3H2","MBIIINATINKOKL-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,4,9H,3H2","MBIIINATINKOKL-UHFFFAOYSA-N",0,0,0,{"$nulls":5},355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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erythrose.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1","YTBSYETUWUMLBZ-IUYQGCFVSA-N",{"$nulls":5},"ERYTHROSE",120.0422587,"Erythrose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1","YTBSYETUWUMLBZ-IUYQGCFVSA-N",0,1,0,94176,"http://pubchem.ncbi.nlm.nih.gov/compound/94176","chebi///metacyc","Erythrose///D-(-)-Erythrose///D-Erythrose///(2R,3R)-2,3,4-trihydroxybutanal///583-50-6///D-erythro-tetrose///UNII-X3EI0WE8Q4///YTBSYETUWUMLBZ-IUYQGCFVSA-N///(R*,R*)-2,3,4-Trihydroxybutanal///Butanal, 2,3,4-trihydroxy-, (R*,R*)-///1758-51-6///D- -ERYTHROSE///AC1L3RO2///X3EI0WE8Q4///SCHEMBL42624///E7625_SIGMA///D-(&#8722;)-Erythrose///45681_FLUKA///CHEBI:27904///CTK4D6017///EINECS 209-505-2///KM0192///MFCD00006970///AKOS016011079///ZINC100006628///WURCS=1.0/1,0/[o22h]///AJ-70436///AK122099///CA005386///LS-45386///DB-007401///KB-206385///TR-020282///Butanal, 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5-position.","C5H6N2O3","HMDB00469","http://www.hmdb.ca/metabolites/HMDB00469",null,"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",null,"C03088","http://www.genome.jp/dbget-bin/www_bget?C03088",null,null,"CPD-254",142.0378421,"5-Hydroxymethyluracil","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)","JDBGXEHEIRGOBU-UHFFFAOYSA-N",0,1,0,78168,"http://pubchem.ncbi.nlm.nih.gov/compound/78168","msmls///chebi///metacyc///hmdb","5-Hydroxymethyluracil///4433-40-3///5-(Hydroxymethyl)uracil///5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE///5-Oxymethyluracil///5-Hydroxymethyl uracil///5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione///Uracil, 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3H-tautomer of purine.///The 1H-tautomer of purine.///The 7H-tautomer of purine.///The 9H-tautomer of purine.","C5H4N4","HMDB01366","http://www.hmdb.ca/metabolites/HMDB01366",null,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","KDCGOANMDULRCW-UHFFFAOYSA-N",null,"C15587","http://www.genome.jp/dbget-bin/www_bget?C15587",null,null,"PURINE",120.0435961,"Purine","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","KDCGOANMDULRCW-UHFFFAOYSA-N","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)","KDCGOANMDULRCW-UHFFFAOYSA-N",0,1,0,1044,"http://pubchem.ncbi.nlm.nih.gov/compound/1044","chebi///msmls///wikidata///metacyc///hmdb","Purine///9H-Purine///7H-Purine///120-73-0///Isopurine///1H-Purine///7H-Imidazo(4,5-d)pyrimidine///beta-Purine///Imidazo(4,5-d)pyrimidine///3,5,7-TRIAZAINDOLE///6H-Imidazo[4,5-d]pyrimidine///9H-Purine (VAN)///purin///purine-ring///Purine base///NSC 753///.beta.-Purine///3H-purine///6H-Imidazo(4,5-d)pyrimidine///1H-Purine (9CI)///X 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HNJ///ZINC391913///ANW-17523///CI-279///SBB004288///ZINC00391913///AKOS006223506///AKOS015913555///AB03029///CS11899///MCULE-5098208325///QC-1484///AJ-21167///AK-46541///AN-43359///BR-46541///HE019832///HE301359///KB-80165///SC-09051///ST097427///ZB012117///AB0012579///DB-049810///KB-249886///LS-126410///4CH-007653///AM20080144///FT-0656827///LT03330124///P0541///ST24031575///3433-EP2269978A2///3433-EP2269985A2///3433-EP2269991A2///3433-EP2270008A1///3433-EP2270010A1///3433-EP2270015A1///3433-EP2270018A1///3433-EP2270505A1///3433-EP2272509A1///3433-EP2272517A1///3433-EP2272537A2///3433-EP2272813A2///3433-EP2272828A1///3433-EP2275395A2///3433-EP2275401A1///3433-EP2275411A2///3433-EP2275412A1///3433-EP2277876A1///3433-EP2279188A1///3433-EP2280000A1///3433-EP2280012A2///3433-EP2281563A1///3433-EP2281815A1///3433-EP2281818A1///3433-EP2281824A1///3433-EP2284150A2///3433-EP2284151A2///3433-EP2284152A2///3433-EP2284153A2///3433-EP2284155A2///3433-EP2284156A2///3433-EP2284157A1///3433-EP2284160A1///3433-EP2284164A2///3433-EP2284920A1///3433-EP2287140A2///3433-EP2287148A2///3433-EP2287150A2///3433-EP2289871A1///3433-EP2289890A1///3433-EP2289893A1///3433-EP2292586A2///3433-EP2292590A2///3433-EP2292593A2///3433-EP2292597A1///3433-EP2292604A2///3433-EP2292606A1///3433-EP2292614A1///3433-EP2292615A1///3433-EP2292617A1///3433-EP2292619A1///3433-EP2292630A1///3433-EP2295055A2///3433-EP2295416A2///3433-EP2295419A2///3433-EP2295429A1///3433-EP2295433A2///3433-EP2295441A2///3433-EP2295503A1///3433-EP2298732A1///3433-EP2298748A2///3433-EP2298755A1///3433-EP2298770A1///3433-EP2298780A1///3433-EP2301536A1///3433-EP2301538A1///3433-EP2301912A2///3433-EP2301913A1///3433-EP2301914A1///3433-EP2301916A2///3433-EP2301918A1///3433-EP2301928A1///3433-EP2301937A1///3433-EP2303883A1///3433-EP2305219A1///3433-EP2305250A1///3433-EP2305637A2///3433-EP2305640A2///3433-EP2305642A2///3433-EP2305643A1///3433-EP2305651A1///3433-EP2305668A1///3433-EP2305689A1///3433-EP2305808A1///3433-EP2308510A1///3433-EP2308562A2///3433-EP2308832A1///3433-EP2308833A2///3433-EP2308840A1///3433-EP2308848A1///3433-EP2308852A1///3433-EP2308854A1///3433-EP2308861A1///3433-EP2308863A1///3433-EP2311453A1///3433-EP2311455A1///3433-EP2311796A1///3433-EP2311797A1///3433-EP2311798A1///3433-EP2311799A1///3433-EP2311842A2///3433-EP2314588A1///3433-EP2314593A1///3433-EP2316452A1///3433-EP2316459A1///3433-EP2316470A2///3433-EP2316832A1///3433-EP2316833A1///3433-EP2316834A1///3433-EP2316974A1///3433-EP2371811A2///3433-EP2372804A1///3433-EP2374454A1///3433-EP2378585A1///3433-EP2380872A1///C15587///S-3174///72026-EP2308867A2///72026-EP2308870A2///103243-EP2301921A1///103243-EP2301926A1///138236-EP2292619A1///A804577///I14-4614///J-200113///1A6DB7C2-2EA6-42E1-B6EC-C3CC62C53D21///InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9///111055-93-7///273-25-6///273-26-7///915749-01-8",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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203-246-9///AI3-24380///Tolualdehydes///p-tolu-aldehyde///4-Formyltoluene///p-toluenealdehyde///p-toluic aldehyde///p-tolyl-methanone///p-Tolualdehyde, c///4-methyl benzaldehyde///p-4-methylbenzaldehyde///PubChem15497///ACMC-1BNIE///AC1L1PER///AC1Q2LUR///TOLUALDEHYDE, P-///bmse000527///DSSTox_CID_21520///GAX22QZ28Q///DSSTox_GSID_41520///SCHEMBL29171///T35602_ALDRICH///KSC211Q5P///W306800_ALDRICH///Jsp000473///89850_FLUKA///TIMTEC-BB SBB040232///NSC2224///ZINC896404///METHYL, (4-FORMYLPHENYL)-///NSC-2224///AKOS BBS-00003200///Tox21_304012///ANW-15131///BDBM50159265///LABOTEST-BB LT00930011///LABOTEST-BB LT03333783///ZINC00896404///AKOS000119345///AS02824///MCULE-2461351642///PS-5663///RP19375///TRA0056352///NCGC00357225-01///AC-16956///AJ-24233///AK-65210///AN-24696///BC211019///CAS-104-87-0///CJ-04490///LS-25098///OR034328///OR196956///OR196957///OR243068///ZB015084///DB-003768///ST2418483///TR-001051///FT-0652962///LT00930011///T0259///C06758///A801081///3B4-1127///I01-5966///W-108803///F2190-0585///UNII-ALC105UA3K component FXLOVSHXALFLKQ-UHFFFAOYSA-N///InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H",null,32474,"CHEBI:28617","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28617","A tolualdehyde compound with the methyl substituent at the 4-position.","C8H8O","HMDB29638","http://www.hmdb.ca/metabolites/HMDB29638",null,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N",null,"C06758","http://www.genome.jp/dbget-bin/www_bget?C06758",null,null,"CPD-8773",120.0575149,"p-Tolualdehyde","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3","FXLOVSHXALFLKQ-UHFFFAOYSA-N",0,1,0,7725,"http://pubchem.ncbi.nlm.nih.gov/compound/7725","chebi///wikidata///metacyc///hmdb","p-Tolualdehyde///4-METHYLBENZALDEHYDE///104-87-0///4-Tolualdehyde///p-Formyltoluene///p-Tolylaldehyde///p-Toluylaldehyde///para-Tolualdehyde///p-Methylbenzaldehyde///Benzaldehyde, 4-methyl-///para-Methylbenzaldehyde///para-Toluyl aldehyde///4-Methyl-Benzaldehyde///4-Toluylaldehyde///PTAL///4-Toluicaldehyde///NSC 2224///UNII-GAX22QZ28Q///CCRIS 2942///CHEMBL190927///CHEBI:28617///HSDB 5361///FXLOVSHXALFLKQ-UHFFFAOYSA-N///EINECS 203-246-9///AI3-24380///Tolualdehydes///p-tolu-aldehyde///4-Formyltoluene///p-toluenealdehyde///p-toluic aldehyde///p-tolyl-methanone///p-Tolualdehyde, c///4-methyl benzaldehyde///p-4-methylbenzaldehyde///PubChem15497///ACMC-1BNIE///AC1L1PER///AC1Q2LUR///TOLUALDEHYDE, P-///bmse000527///DSSTox_CID_21520///GAX22QZ28Q///DSSTox_GSID_41520///SCHEMBL29171///T35602_ALDRICH///KSC211Q5P///W306800_ALDRICH///Jsp000473///89850_FLUKA///TIMTEC-BB SBB040232///NSC2224///ZINC896404///METHYL, (4-FORMYLPHENYL)-///NSC-2224///AKOS BBS-00003200///Tox21_304012///ANW-15131///BDBM50159265///LABOTEST-BB LT00930011///LABOTEST-BB LT03333783///ZINC00896404///AKOS000119345///AS02824///MCULE-2461351642///PS-5663///RP19375///TRA0056352///NCGC00357225-01///AC-16956///AJ-24233///AK-65210///AN-24696///BC211019///CAS-104-87-0///CJ-04490///LS-25098///OR034328///OR196956///OR196957///OR243068///ZB015084///DB-003768///ST2418483///TR-001051///FT-0652962///LT00930011///T0259///C06758///A801081///3B4-1127///I01-5966///W-108803///F2190-0585///UNII-ALC105UA3K component FXLOVSHXALFLKQ-UHFFFAOYSA-N///InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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(130.03392028808594, 5074.69140625), (133.22950744628906, 3979.7607421875), (139.01820373535156, 36395.01171875), (140.49400329589844, 3276.0224609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KWOLFJPFCHCOCG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.001358186,"KWOLFJPFCHCOCG-UHFFFAOYSA-N",65098,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","A methyl ketone that is acetone in which one of the hydrogens of the methyl group has been replaced by a phenyl group.","C8H8O","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",120.0575149,"ACETOPHENONE","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",0,1,0,7410,"http://pubchem.ncbi.nlm.nih.gov/compound/7410","chebi///wikidata///metacyc///hmdb","ACETOPHENONE///1-Phenylethanone///Methyl phenyl ketone///98-86-2///Acetylbenzene///Ethanone, 1-phenyl-///Phenyl methyl ketone///Acetophenon///Hypnone///Benzoyl methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,65098,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","A methyl ketone that is acetone in which one of the hydrogens of the methyl group has been replaced by a phenyl group.","C8H8O","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",120.0575149,"ACETOPHENONE","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",0,1,0,7410,"http://pubchem.ncbi.nlm.nih.gov/compound/7410","chebi///wikidata///metacyc///hmdb","ACETOPHENONE///1-Phenylethanone///Methyl phenyl ketone///98-86-2///Acetylbenzene///Ethanone, 1-phenyl-///Phenyl methyl ketone///Acetophenon///Hypnone///Benzoyl methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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0.00054857990946]",0.001749384,"PCSKKIUURRTAEM-UHFFFAOYSA-N",92356,"CHEBI:89118","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89118",null,"C6H6O4","HMDB29188///HMDB02432","http://www.hmdb.ca/metabolites/HMDB29188///http://www.hmdb.ca/metabolites/HMDB02432",null,"InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)","PCSKKIUURRTAEM-UHFFFAOYSA-N",{"$nulls":5},"CPD-14103",142.0266087,"5-Hydroxymethyl-2-furancarboxylic acid","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)","PCSKKIUURRTAEM-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)","PCSKKIUURRTAEM-UHFFFAOYSA-N",0,1,0,80642,"http://pubchem.ncbi.nlm.nih.gov/compound/80642","chebi///metacyc///hmdb","5-Hydroxymethyl-2-furancarboxylic acid///6338-41-6///Sumiki's acid///5-(hydroxymethyl)furan-2-carboxylic acid///5-Hydroxymethyl-2-furoic acid///5-Hydroxymethyl-furan-2-carboxylic acid///5-(Hydroxymethyl)-2-furoic acid///5-hydroxymethylfuran-2-carboxylic acid///5-hydroxymethylfuroic acid///5-Hydroxymethyl-2-furoate///5-hydroxymethylfuranoic acid///CHEBI:89118///2-Furoic acid, 5-(hydroxymethyl)-///BAS 00404252///2-Furancarboxylic acid, 5-(hydroxymethyl)-///5-hydroxymethylfuroate///5-hydroxymethylfuranoate///AC1L2ZTX///AC1Q5UHN///ACMC-1B8DO///5-HMFA///DSSTox_CID_13098///DSSTox_RID_79050///DSSTox_GSID_33098///Oprea1_060549///Oprea1_518608///SCHEMBL50822///5-(Hydroxymethyl)furoic acid///5-(hydroxymethyl)-2-Furoate///CHEMBL468037///CTK5B8927///HMDB02432///5-Hydroxymethyl-2-furancarboxylate///5-hydroxymethylfurancarboxylic acid///HMS1681G08///ZINC327584///ALBB-004523///NSC40739///5-Hydroxymethyl-furan-2-carboxylate///Tox21_201082///ANW-49683///AR-1G8542///BBL015780///CH-796///GEO-03105///MFCD03274472///NSC 40739///NSC-40739///SBB047405///STK256640",null,92356,"CHEBI:89118","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89118",null,"C6H6O4","HMDB29188///HMDB02432","http://www.hmdb.ca/metabolites/HMDB29188///http://www.hmdb.ca/metabolites/HMDB02432",null,"InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)","PCSKKIUURRTAEM-UHFFFAOYSA-N",{"$nulls":5},"CPD-14103",142.0266087,"5-Hydroxymethyl-2-furancarboxylic acid","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)","PCSKKIUURRTAEM-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)","PCSKKIUURRTAEM-UHFFFAOYSA-N",0,1,0,80642,"http://pubchem.ncbi.nlm.nih.gov/compound/80642","chebi///metacyc///hmdb","5-Hydroxymethyl-2-furancarboxylic acid///6338-41-6///Sumiki's acid///5-(hydroxymethyl)furan-2-carboxylic acid///5-Hydroxymethyl-2-furoic acid///5-Hydroxymethyl-furan-2-carboxylic acid///5-(Hydroxymethyl)-2-furoic acid///5-hydroxymethylfuran-2-carboxylic acid///5-hydroxymethylfuroic acid///5-Hydroxymethyl-2-furoate///5-hydroxymethylfuranoic acid///CHEBI:89118///2-Furoic acid, 5-(hydroxymethyl)-///BAS 00404252///2-Furancarboxylic acid, 5-(hydroxymethyl)-///5-hydroxymethylfuroate///5-hydroxymethylfuranoate///AC1L2ZTX///AC1Q5UHN///ACMC-1B8DO///5-HMFA///DSSTox_CID_13098///DSSTox_RID_79050///DSSTox_GSID_33098///Oprea1_060549///Oprea1_518608///SCHEMBL50822///5-(Hydroxymethyl)furoic acid///5-(hydroxymethyl)-2-Furoate///CHEMBL468037///CTK5B8927///HMDB02432///5-Hydroxymethyl-2-furancarboxylate///5-hydroxymethylfurancarboxylic acid///HMS1681G08///ZINC327584///ALBB-004523///NSC40739///5-Hydroxymethyl-furan-2-carboxylate///Tox21_201082///ANW-49683///AR-1G8542///BBL015780///CH-796///GEO-03105///MFCD03274472///NSC 40739///NSC-40739///SBB047405///STK256640",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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enol-lactone","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N",0,1,0,104,"http://pubchem.ncbi.nlm.nih.gov/compound/104","chebi///metacyc","3-Oxoadipate enol-lactone///(5-oxo-4,5-dihydrofuran-2-yl)acetic acid///C03586///AC1L18HL///SCHEMBL13176945///CHEBI:18267///CTK7J1994///AKOS006376286///2-(2-oxo-3H-furan-5-yl)acetic acid///5-oxo-4,5-dihydro-2-furylacetic acid",null,155837,"CHEBI:58425///CHEBI:18267","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58425///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18267","A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.///The 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid.","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586",null,null,"3-OXOADIPATE-ENOL-LACTONE",142.0266087,"3-Oxoadipate enol-lactone","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N",0,1,0,104,"http://pubchem.ncbi.nlm.nih.gov/compound/104","chebi///metacyc","3-Oxoadipate enol-lactone///(5-oxo-4,5-dihydrofuran-2-yl)acetic acid///C03586///AC1L18HL///SCHEMBL13176945///CHEBI:18267///CTK7J1994///AKOS006376286///2-(2-oxo-3H-furan-5-yl)acetic acid///5-oxo-4,5-dihydro-2-furylacetic acid",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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(79.018707275390625, 13608713.0), (79.520362854003906, 498076.96875), (80.016441345214844, 31224.201171875), (80.020774841308594, 52011.12109375), (80.989288330078125, 3578.910888671875), (81.017181396484375, 3964.906005859375), (81.521270751953125, 425426.40625), (82.023117065429688, 24945.603515625), (84.960464477539062, 16088.576171875), (85.018646240234375, 142669.203125), (85.520591735839844, 6114.0771484375), (86.026557922363281, 3389.1533203125), (88.023895263671875, 4463241.0), (88.525886535644531, 161674.96875), (89.025970458984375, 16018.3564453125), (90.526573181152344, 2477858.5), (91.028518676757812, 143188.859375), (92.026374816894531, 7606.634765625), (93.015701293945312, 7450.69970703125), (93.0341796875, 13963.0546875), (94.023811340332031, 45365.49609375), (96.526802062988281, 4681.53955078125), (97.008338928222656, 83989.046875), (97.029090881347656, 59558.47265625), (97.991981506347656, 35299.9375), (98.060585021972656, 5338.55810546875), (99.034088134765625, 24073.375), (99.531791687011719, 574023.0625), (100.02397155761719, 6548.26611328125), (100.03326416015625, 22764.25390625), (100.04201507568359, 19094.556640625), (101.031982421875, 4271.91552734375), (102.01371765136719, 21725.259765625), (102.03446960449219, 194390.796875), (102.09195709228516, 15163.55078125), (102.53607177734375, 18743.240234375), (106.04196929931641, 7545.42431640625), (106.53955841064453, 7684.099609375), (109.04698181152344, 3481.410888671875), (111.03972625732422, 32294.3359375), (115.02914428710938, 4960.7607421875), (116.00234222412109, 5225.10400390625), (118.96808624267578, 14259.9609375), (120.02413177490234, 357375.65625), (120.55496215820312, 5955.0732421875), (121.02834320068359, 7290.95751953125), (125.02365112304688, 17242.27734375), (130.03341674804688, 3812.781982421875), (139.01834106445312, 52549.15234375), (141.98394775390625, 2960.53271484375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DZAIOXUZHHTJKN-VKHMYHEASA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.15E-5,"d":"3.15E-05"},"DZAIOXUZHHTJKN-VKHMYHEASA-N",26507,{"$nulls":3},"C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/m0/s1","DZAIOXUZHHTJKN-VKHMYHEASA-N",{"$nulls":3},"LMFA01050378","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050378",null,120.0422587,"3S,4-dihydroxy-butyric acid","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)","DZAIOXUZHHTJKN-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/m0/s1","DZAIOXUZHHTJKN-VKHMYHEASA-N",0,1,0,10920498,"http://pubchem.ncbi.nlm.nih.gov/compound/10920498","lipidmaps","3S,4-dihydroxy-butyric acid///3S,4-dihydroxy-butanoic acid///(S)-3,4-Dihydroxybutyric acid///SCHEMBL3447372///CTK7J7385///ZINC3593479///LMFA01050378///AKOS006375852",null,26507,{"$nulls":3},"C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/m0/s1","DZAIOXUZHHTJKN-VKHMYHEASA-N",{"$nulls":3},"LMFA01050378","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01050378",null,120.0422587,"3S,4-dihydroxy-butyric acid","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)","DZAIOXUZHHTJKN-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/m0/s1","DZAIOXUZHHTJKN-VKHMYHEASA-N",0,1,0,10920498,"http://pubchem.ncbi.nlm.nih.gov/compound/10920498","lipidmaps","3S,4-dihydroxy-butyric acid///3S,4-dihydroxy-butanoic acid///(S)-3,4-Dihydroxybutyric acid///SCHEMBL3447372///CTK7J7385///ZINC3593479///LMFA01050378///AKOS006375852",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
[143,2.394914,4618191,43.33,"('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')","[(54.753009796142578, 3521.686279296875), (55.055339813232422, 3460.853271484375), (56.215240478515625, 2766.47900390625), (56.943267822265625, 3777.804443359375), (56.965824127197266, 307812.25), (58.505653381347656, 18317.828125), (59.0614013671875, 780377.4375), (60.045387268066406, 194622.828125), (60.058403015136719, 6042.3037109375), (60.064678192138672, 30452.248046875), (60.958702087402344, 17866.927734375), (60.987384796142578, 56677.9140625), (61.008113861083984, 5116.14892578125), (61.048828125, 3707.5205078125), (67.510734558105469, 86097.125), (69.034736633300781, 4084.76220703125), (70.013397216796875, 63327.6796875), (71.952896118164062, 25286.328125), (72.93780517578125, 3449.98388671875), (76.516014099121094, 46532.48828125), (78.997917175292969, 135239.484375), (79.018714904785156, 584898.3125), (79.520668029785156, 15438.0068359375), (84.96051025390625, 439042.25), (88.023910522460938, 508344.15625), (88.525810241699219, 6815.17529296875), (90.5264892578125, 46021.71484375), (97.008323669433594, 433237.0), (97.029075622558594, 42514.0), (98.060928344726562, 3982.430419921875), (99.531661987304688, 29889.26171875), (100.08763122558594, 55553.3046875), (101.07159423828125, 105932.9765625), (102.01377105712891, 28365.353515625), (102.022705078125, 4448.82861328125), (102.07521820068359, 5246.9951171875), (102.97089385986328, 85330.9609375), (102.97708129882812, 4718.75244140625), (116.97262573242188, 6108.287109375), (118.96831512451172, 25603.9375), (120.02413177490234, 676789.0625), (120.96627807617188, 4985.99365234375), (120.98179626464844, 22571.109375), (124.42002105712891, 3595.991943359375), (125.02424621582031, 5369.787109375), (142.09849548339844, 16553.583984375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FJQLSMXKPJRYLC-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.002879152,"FJQLSMXKPJRYLC-UHFFFAOYSA-N",29160,"CHEBI:83386","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83386","A member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively.","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,6,8-9H","FJQLSMXKPJRYLC-UHFFFAOYSA-N",{"$nulls":5},"CPD-17102",142.0266087,"5-(dihydroxymethyl)furan-2-carbaldehyde","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,6,8-9H","FJQLSMXKPJRYLC-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,6,8-9H","FJQLSMXKPJRYLC-UHFFFAOYSA-N",0,1,0,86290101,"http://pubchem.ncbi.nlm.nih.gov/compound/86290101","chebi///metacyc","5-(dihydroxymethyl)furan-2-carbaldehyde///SCHEMBL4732744///CHEBI:83386///2-(dihydroxymethyl)-5-formylfuran///5-(dihydroxymethyl)-2-furaldehyde///5-(dihydroxymethyl)-2-furancarbaldehyde///5-(dihydroxymethyl)-2-furancarboxaldehyde///C20900",null,29160,"CHEBI:83386","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83386","A member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively.","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,6,8-9H","FJQLSMXKPJRYLC-UHFFFAOYSA-N",{"$nulls":5},"CPD-17102",142.0266087,"5-(dihydroxymethyl)furan-2-carbaldehyde","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,6,8-9H","FJQLSMXKPJRYLC-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,6,8-9H","FJQLSMXKPJRYLC-UHFFFAOYSA-N",0,1,0,86290101,"http://pubchem.ncbi.nlm.nih.gov/compound/86290101","chebi///metacyc","5-(dihydroxymethyl)furan-2-carbaldehyde///SCHEMBL4732744///CHEBI:83386///2-(dihydroxymethyl)-5-formylfuran///5-(dihydroxymethyl)-2-furaldehyde///5-(dihydroxymethyl)-2-furancarbaldehyde///5-(dihydroxymethyl)-2-furancarboxaldehyde///C20900",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
[143,2.5675998,4875094.5,43.33,"('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')","[(56.965839385986328, 542192.5625), (58.505519866943359, 49297.03515625), (59.061424255371094, 500489.75), (59.064029693603516, 7020.10986328125), (59.931190490722656, 5597.67431640625), (60.045429229736328, 114947.875), (60.058349609375, 5611.6298828125), (60.064640045166016, 17476.634765625), (60.147430419921875, 3488.666259765625), (60.958572387695312, 24687.34375), (60.987468719482422, 74156.1015625), (61.008201599121094, 14268.958984375), (61.048801422119141, 4425.16845703125), (67.510787963867188, 107972.1015625), (70.013465881347656, 123897.2109375), (71.050132751464844, 6364.4765625), (71.952659606933594, 8371.1396484375), (73.510704040527344, 4478.708984375), (76.516044616699219, 76932.3125), (78.993354797363281, 6368.2353515625), (78.997962951660156, 155344.703125), (79.018722534179688, 983109.9375), (79.520591735839844, 41501.421875), (80.020919799804688, 5686.650390625), (80.510910034179688, 3722.97509765625), (81.521713256835938, 5190.90673828125), (84.960540771484375, 361551.1875), (85.018470764160156, 7133.87548828125), (88.023933410644531, 734906.8125), (88.525733947753906, 23826.6171875), (90.526657104492188, 67574.2578125), (91.971138000488281, 3322.55029296875), (97.008354187011719, 496435.21875), (97.028999328613281, 47167.640625), (99.5318603515625, 28893.83203125), (100.08760070800781, 39825.84375), (101.07172393798828, 61613.26171875), (102.01376342773438, 34849.90234375), (102.07506561279297, 5120.83544921875), (102.97084045410156, 60440.73046875), (118.96809387207031, 26401.939453125), (120.02414703369141, 752101.375), (120.96597290039062, 4950.9013671875), (120.98168182373047, 19183.6796875), (121.02789306640625, 4262.861328125), (125.02392578125, 7696.4443359375), (137.21549987792969, 3877.330078125), (142.09844970703125, 9801.4599609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_BEJNERDRQOWKJM-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.003912087,"BEJNERDRQOWKJM-UHFFFAOYSA-N",8198,"CHEBI:43572","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43572","A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C6H6O4","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",142.0266087,"kojic acid","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",0,1,0,3840,"http://pubchem.ncbi.nlm.nih.gov/compound/3840","chebi///wikidata///metacyc///hmdb","kojic acid///501-30-4///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one///5-Hydroxy-2-(hydroxymethyl)-4-pyrone///5-Hydroxy-2-hydroxymethyl-4-pyrone///2-Hydroxymethyl-5-hydroxy-gamma-pyrone///5-hydroxy-2-(hydroxymethyl)pyran-4-one///4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-///5-Hydroxy-2-hydroxymethyl-4H-4-pyranone///UNII-6K23F1TT52///CCRIS 4131///CHEMBL287556///2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one///CHEBI:43572///NSC1942///BEJNERDRQOWKJM-UHFFFAOYSA-N///NSC 1942///EINECS 207-922-4///MFCD00006580///5-Hydroxy-2-hydroxymethyl-pyran-4-one///BRN 0120895///NCGC00017325-03///NCGC00017325-06///5-Hydroxy-2-hydroxymethyl-4H-pyran-4-one///AI3-02549///Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)///DSSTox_CID_20236///DSSTox_RID_79455///DSSTox_GSID_40236///CAS-501-30-4///Kojisaeure///Kojicacid///acido kojico///Kojic Acid Solution///Spectrum_000191///AC1Q7BYS///AC1Q7BYT///Spectrum2_001828///Spectrum3_001704///Spectrum4_000571///Spectrum5_001085///AC1L1GU2///Oprea1_038773///SCHEMBL36895///BSPBio_003288///KBioGR_001002///KBioSS_000671///BIDD:ER0501///DivK1c_000923///K3125_SIGMA///SPBio_001875///MEGxm0_000388///WLN: T6O DVJ B1Q EQ///60890_FLUKA///ACon1_000622///BEJNERDRQOWKJM-UHFFFAOYSA-///HMS502O05///HSDB 7664///KBio1_000923///KBio2_000671///KBio2_003239///KBio2_005807///KBio3_002508///NINDS_000923///6K23F1TT52///BB_NC-0714///HMS3604L04///KUC106760N///EBD70941///NSC-1942///TNP00261///Tox21_110814///Tox21_113449///ANW-46611///BBL010645///BDBM50031467///CCG-38458///DNC006043///SBB005397///STK801688///ZINC13831818///2-Hydroxymethyl-5-hydroxy-|A-pyrone///5-hydroxy-2-hydroxymethylpyran-4-one///2-Hydroxymethyl-5-Hydroxy-??-Pyrone///2-Hydroxymethyl-5-hydroxy-beta-pyrone///AKOS000120649///Tox21_110814_1///5-Hydroxy-2-(hydroxymethyl)-4-pyrond///CS11536///DB01759///MCULE-1079267668///IDI1_000923///SMP1_000171///NCGC00017325-01///NCGC00017325-02///NCGC00017325-04///NCGC00017325-05///NCGC00142361-01///NCGC00168903-01///NCGC00168903-02///NCGC00181145-01///AC-11658///AJ-64461///AK-84878///AN-45363///CJ-14474///H802///HE009515///HE302958///KB-53041///KSC-11-228-2///SC-81009///ST019399///2-HYDROXYMETHYL-5-HYDROXY-4-PYRONE///2-Hydroxymethyl-5-hydroxy-4H-pyran-4-one///AB0010492///KB-197735///LS-127450///ST2412032///FT-0081379///FT-0627581///K0010///K0012///C14516///M-6079///5-18-02-00516 (Beilstein Handbook Reference)///T5832731///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one Solution///C65A72E0-0E46-4AF4-AA68-178ECA2E5FCC///I14-19021///F0001-1307///Kojic acid pound>>5-hydroxy-2-(hydroxymethyl)-4h-pyran-4-on///InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2///123712-78-7",null,8198,"CHEBI:43572","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43572","A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C6H6O4","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",142.0266087,"kojic acid","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",0,1,0,3840,"http://pubchem.ncbi.nlm.nih.gov/compound/3840","chebi///wikidata///metacyc///hmdb","kojic acid///501-30-4///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one///5-Hydroxy-2-(hydroxymethyl)-4-pyrone///5-Hydroxy-2-hydroxymethyl-4-pyrone///2-Hydroxymethyl-5-hydroxy-gamma-pyrone///5-hydroxy-2-(hydroxymethyl)pyran-4-one///4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-///5-Hydroxy-2-hydroxymethyl-4H-4-pyranone///UNII-6K23F1TT52///CCRIS 4131///CHEMBL287556///2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one///CHEBI:43572///NSC1942///BEJNERDRQOWKJM-UHFFFAOYSA-N///NSC 1942///EINECS 207-922-4///MFCD00006580///5-Hydroxy-2-hydroxymethyl-pyran-4-one///BRN 0120895///NCGC00017325-03///NCGC00017325-06///5-Hydroxy-2-hydroxymethyl-4H-pyran-4-one///AI3-02549///Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)///DSSTox_CID_20236///DSSTox_RID_79455///DSSTox_GSID_40236///CAS-501-30-4///Kojisaeure///Kojicacid///acido kojico///Kojic Acid Solution///Spectrum_000191///AC1Q7BYS///AC1Q7BYT///Spectrum2_001828///Spectrum3_001704///Spectrum4_000571///Spectrum5_001085///AC1L1GU2///Oprea1_038773///SCHEMBL36895///BSPBio_003288///KBioGR_001002///KBioSS_000671///BIDD:ER0501///DivK1c_000923///K3125_SIGMA///SPBio_001875///MEGxm0_000388///WLN: T6O DVJ B1Q EQ///60890_FLUKA///ACon1_000622///BEJNERDRQOWKJM-UHFFFAOYSA-///HMS502O05///HSDB 7664///KBio1_000923///KBio2_000671///KBio2_003239///KBio2_005807///KBio3_002508///NINDS_000923///6K23F1TT52///BB_NC-0714///HMS3604L04///KUC106760N///EBD70941///NSC-1942///TNP00261///Tox21_110814///Tox21_113449///ANW-46611///BBL010645///BDBM50031467///CCG-38458///DNC006043///SBB005397///STK801688///ZINC13831818///2-Hydroxymethyl-5-hydroxy-|A-pyrone///5-hydroxy-2-hydroxymethylpyran-4-one///2-Hydroxymethyl-5-Hydroxy-??-Pyrone///2-Hydroxymethyl-5-hydroxy-beta-pyrone///AKOS000120649///Tox21_110814_1///5-Hydroxy-2-(hydroxymethyl)-4-pyrond///CS11536///DB01759///MCULE-1079267668///IDI1_000923///SMP1_000171///NCGC00017325-01///NCGC00017325-02///NCGC00017325-04///NCGC00017325-05///NCGC00142361-01///NCGC00168903-01///NCGC00168903-02///NCGC00181145-01///AC-11658///AJ-64461///AK-84878///AN-45363///CJ-14474///H802///HE009515///HE302958///KB-53041///KSC-11-228-2///SC-81009///ST019399///2-HYDROXYMETHYL-5-HYDROXY-4-PYRONE///2-Hydroxymethyl-5-hydroxy-4H-pyran-4-one///AB0010492///KB-197735///LS-127450///ST2412032///FT-0081379///FT-0627581///K0010///K0012///C14516///M-6079///5-18-02-00516 (Beilstein Handbook Reference)///T5832731///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one Solution///C65A72E0-0E46-4AF4-AA68-178ECA2E5FCC///I14-19021///F0001-1307///Kojic acid pound>>5-hydroxy-2-(hydroxymethyl)-4h-pyran-4-on///InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2///123712-78-7",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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acid","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)","LOUGYXZSURQALL-UHFFFAOYSA-N","InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3-/m1/s1","LOUGYXZSURQALL-PWNYCUMCSA-N",0,1,0,13120901,"http://pubchem.ncbi.nlm.nih.gov/compound/13120901","hmdb","4-Deoxyerythronic acid///4-Deoxyerythronate///4-deoxy-Erythronate///2,3-erythro-Dihydroxybutyric acid///(R*,R*)-2,3-dihydroxy-Butanoate///(2R,3R)-2,3-dihydroxybutanoic acid///(R*,R*)-2,3-dihydroxy-Butanoic acid///4-Deoxy-D-erythronic acid///SCHEMBL7525838///HMDB00498///ZINC1695857///AKOS006380892///15851-57-7",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,65098,"CHEBI:27632","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27632","A methyl ketone that is acetone in which one of the hydrogens of the methyl group has been replaced by a phenyl group.","C8H8O","HMDB33910","http://www.hmdb.ca/metabolites/HMDB33910",null,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",null,"C07113","http://www.genome.jp/dbget-bin/www_bget?C07113",null,null,"PHENYL",120.0575149,"ACETOPHENONE","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","KWOLFJPFCHCOCG-UHFFFAOYSA-N",0,1,0,7410,"http://pubchem.ncbi.nlm.nih.gov/compound/7410","chebi///wikidata///metacyc///hmdb","ACETOPHENONE///1-Phenylethanone///Methyl phenyl ketone///98-86-2///Acetylbenzene///Ethanone, 1-phenyl-///Phenyl methyl ketone///Acetophenon///Hypnone///Benzoyl methide///Acetylbenzol///1-Phenyl-1-ethanone///Benzoylmethide///Phenylethanone///1-phenylethan-1-one///1-phenyl-ethanone///Benzene, acetyl-///Acetofenon///Ketone, methyl phenyl///methylphenylketone///USAF EK-496///RCRA waste number U004///Acetofenon [Czech]///Dymex///phenylmethylketone///RCRA waste no. U004///NSC 7635///Ketone, methyl phenyl-///FEMA Number 2009///UNII-RK493WHV10///AI3-00575///FEMA No. 2009///CCRIS 1341///CHEMBL274467///HSDB 969///CHEBI:27632///4-acetyl-benzene///KWOLFJPFCHCOCG-UHFFFAOYSA-N///EINECS 202-708-7///SBB040241///DSSTox_CID_1828///DSSTox_RID_76353///DSSTox_GSID_21828///CAS-98-86-2///AC0///acetylphenyl///Acetyl-Benzene///alpha-Acetophenone///Ethanone,1-phenyl///Acetophenone;Hypnone///methyl-phenyl ketone///Methyl phenyl-Ketone///ACETOPHE///nchem.180-comp5///1-Phenylethanone, 9CI///AC1Q1JXH///SCHEMBL737///ACMC-209sb9///bmse000286///AC1L1OP7///WLN: 1VR///A10701_ALDRICH///KSC448E4P///ARONIS25343///W200905_ALDRICH///442438_SUPELCO///RK493WHV10///SCHEMBL8170205///1-Phenylethanone (acetophenone)///SCHEMBL13341485///00790_FLUKA///42163_FLUKA///A10701_SIAL///FEMA 2009///NSC7635///ETHYL, 2-OXO-2-PHENYL-///ZINC896628///NSC-7635///Tox21_202422///Tox21_300343///ANW-40963///BDBM50236986///c0117///ZINC00896628///AKOS000119011///DB04619///LS-2538///MCULE-4710225344///RP19373///NCGC00248000-01///NCGC00248000-02///NCGC00254370-01///NCGC00259971-01///AJ-24240///AK110129///AN-24497///BC206207///K773///OR000437///OR250279///OR275196///OR382463///OR382464///SC-18041///ZB015099///KB-160359///ST2406627///4CH-018671///624-EP2270006A1///624-EP2272835A1///624-EP2272844A1///624-EP2275411A2///624-EP2275418A1///624-EP2275427A1///624-EP2284165A1///624-EP2301923A1///624-EP2301983A1///624-EP2305672A1///624-EP2305682A1///624-EP2308848A1///624-EP2308851A1///624-EP2308857A1///624-EP2308865A1///624-EP2308869A1///624-EP2308879A1///624-EP2311846A1///624-EP2314295A1///624-EP2314558A1///624-EP2314583A1///624-EP2371831A1///A0061///FT-0631709///FT-0694812///ST45054137///C07113///36678-EP2308851A1///36678-EP2311801A1///36678-EP2311802A1///36678-EP2311803A1///36678-EP2371814A1///37407-EP2311802A1///37407-EP2311803A1///3B4-2715///I01-6127///T7106872///F0001-2322///InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C6H6O4","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",142.0266087,"kojic acid","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",0,1,0,3840,"http://pubchem.ncbi.nlm.nih.gov/compound/3840","chebi///wikidata///metacyc///hmdb","kojic acid///501-30-4///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one///5-Hydroxy-2-(hydroxymethyl)-4-pyrone///5-Hydroxy-2-hydroxymethyl-4-pyrone///2-Hydroxymethyl-5-hydroxy-gamma-pyrone///5-hydroxy-2-(hydroxymethyl)pyran-4-one///4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-///5-Hydroxy-2-hydroxymethyl-4H-4-pyranone///UNII-6K23F1TT52///CCRIS 4131///CHEMBL287556///2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one///CHEBI:43572///NSC1942///BEJNERDRQOWKJM-UHFFFAOYSA-N///NSC 1942///EINECS 207-922-4///MFCD00006580///5-Hydroxy-2-hydroxymethyl-pyran-4-one///BRN 0120895///NCGC00017325-03///NCGC00017325-06///5-Hydroxy-2-hydroxymethyl-4H-pyran-4-one///AI3-02549///Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)///DSSTox_CID_20236///DSSTox_RID_79455///DSSTox_GSID_40236///CAS-501-30-4///Kojisaeure///Kojicacid///acido kojico///Kojic Acid Solution///Spectrum_000191///AC1Q7BYS///AC1Q7BYT///Spectrum2_001828///Spectrum3_001704///Spectrum4_000571///Spectrum5_001085///AC1L1GU2///Oprea1_038773///SCHEMBL36895///BSPBio_003288///KBioGR_001002///KBioSS_000671///BIDD:ER0501///DivK1c_000923///K3125_SIGMA///SPBio_001875///MEGxm0_000388///WLN: T6O DVJ B1Q EQ///60890_FLUKA///ACon1_000622///BEJNERDRQOWKJM-UHFFFAOYSA-///HMS502O05///HSDB 7664///KBio1_000923///KBio2_000671///KBio2_003239///KBio2_005807///KBio3_002508///NINDS_000923///6K23F1TT52///BB_NC-0714///HMS3604L04///KUC106760N///EBD70941///NSC-1942///TNP00261///Tox21_110814///Tox21_113449///ANW-46611///BBL010645///BDBM50031467///CCG-38458///DNC006043///SBB005397///STK801688///ZINC13831818///2-Hydroxymethyl-5-hydroxy-|A-pyrone///5-hydroxy-2-hydroxymethylpyran-4-one///2-Hydroxymethyl-5-Hydroxy-??-Pyrone///2-Hydroxymethyl-5-hydroxy-beta-pyrone///AKOS000120649///Tox21_110814_1///5-Hydroxy-2-(hydroxymethyl)-4-pyrond///CS11536///DB01759///MCULE-1079267668///IDI1_000923///SMP1_000171///NCGC00017325-01///NCGC00017325-02///NCGC00017325-04///NCGC00017325-05///NCGC00142361-01///NCGC00168903-01///NCGC00168903-02///NCGC00181145-01///AC-11658///AJ-64461///AK-84878///AN-45363///CJ-14474///H802///HE009515///HE302958///KB-53041///KSC-11-228-2///SC-81009///ST019399///2-HYDROXYMETHYL-5-HYDROXY-4-PYRONE///2-Hydroxymethyl-5-hydroxy-4H-pyran-4-one///AB0010492///KB-197735///LS-127450///ST2412032///FT-0081379///FT-0627581///K0010///K0012///C14516///M-6079///5-18-02-00516 (Beilstein Handbook Reference)///T5832731///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one Solution///C65A72E0-0E46-4AF4-AA68-178ECA2E5FCC///I14-19021///F0001-1307///Kojic acid pound>>5-hydroxy-2-(hydroxymethyl)-4h-pyran-4-on///InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2///123712-78-7",null,8198,"CHEBI:43572","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43572","A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.","C6H6O4","HMDB32923","http://www.hmdb.ca/metabolites/HMDB32923",null,"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",null,"C14516","http://www.genome.jp/dbget-bin/www_bget?C14516",null,null,"KOJIC-ACID",142.0266087,"kojic acid","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2","BEJNERDRQOWKJM-UHFFFAOYSA-N",0,1,0,3840,"http://pubchem.ncbi.nlm.nih.gov/compound/3840","chebi///wikidata///metacyc///hmdb","kojic acid///501-30-4///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one///5-Hydroxy-2-(hydroxymethyl)-4-pyrone///5-Hydroxy-2-hydroxymethyl-4-pyrone///2-Hydroxymethyl-5-hydroxy-gamma-pyrone///5-hydroxy-2-(hydroxymethyl)pyran-4-one///4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-///5-Hydroxy-2-hydroxymethyl-4H-4-pyranone///UNII-6K23F1TT52///CCRIS 4131///CHEMBL287556///2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one///CHEBI:43572///NSC1942///BEJNERDRQOWKJM-UHFFFAOYSA-N///NSC 1942///EINECS 207-922-4///MFCD00006580///5-Hydroxy-2-hydroxymethyl-pyran-4-one///BRN 0120895///NCGC00017325-03///NCGC00017325-06///5-Hydroxy-2-hydroxymethyl-4H-pyran-4-one///AI3-02549///Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)///DSSTox_CID_20236///DSSTox_RID_79455///DSSTox_GSID_40236///CAS-501-30-4///Kojisaeure///Kojicacid///acido kojico///Kojic Acid Solution///Spectrum_000191///AC1Q7BYS///AC1Q7BYT///Spectrum2_001828///Spectrum3_001704///Spectrum4_000571///Spectrum5_001085///AC1L1GU2///Oprea1_038773///SCHEMBL36895///BSPBio_003288///KBioGR_001002///KBioSS_000671///BIDD:ER0501///DivK1c_000923///K3125_SIGMA///SPBio_001875///MEGxm0_000388///WLN: T6O DVJ B1Q EQ///60890_FLUKA///ACon1_000622///BEJNERDRQOWKJM-UHFFFAOYSA-///HMS502O05///HSDB 7664///KBio1_000923///KBio2_000671///KBio2_003239///KBio2_005807///KBio3_002508///NINDS_000923///6K23F1TT52///BB_NC-0714///HMS3604L04///KUC106760N///EBD70941///NSC-1942///TNP00261///Tox21_110814///Tox21_113449///ANW-46611///BBL010645///BDBM50031467///CCG-38458///DNC006043///SBB005397///STK801688///ZINC13831818///2-Hydroxymethyl-5-hydroxy-|A-pyrone///5-hydroxy-2-hydroxymethylpyran-4-one///2-Hydroxymethyl-5-Hydroxy-??-Pyrone///2-Hydroxymethyl-5-hydroxy-beta-pyrone///AKOS000120649///Tox21_110814_1///5-Hydroxy-2-(hydroxymethyl)-4-pyrond///CS11536///DB01759///MCULE-1079267668///IDI1_000923///SMP1_000171///NCGC00017325-01///NCGC00017325-02///NCGC00017325-04///NCGC00017325-05///NCGC00142361-01///NCGC00168903-01///NCGC00168903-02///NCGC00181145-01///AC-11658///AJ-64461///AK-84878///AN-45363///CJ-14474///H802///HE009515///HE302958///KB-53041///KSC-11-228-2///SC-81009///ST019399///2-HYDROXYMETHYL-5-HYDROXY-4-PYRONE///2-Hydroxymethyl-5-hydroxy-4H-pyran-4-one///AB0010492///KB-197735///LS-127450///ST2412032///FT-0081379///FT-0627581///K0010///K0012///C14516///M-6079///5-18-02-00516 (Beilstein Handbook Reference)///T5832731///5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one Solution///C65A72E0-0E46-4AF4-AA68-178ECA2E5FCC///I14-19021///F0001-1307///Kojic acid pound>>5-hydroxy-2-(hydroxymethyl)-4h-pyran-4-on///InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2///123712-78-7",null,2480,"AN2","WaterND",-469857.123,111337.4047,-4.220119232,0.005560529,"143.0352@2.25",0.04248229,2.25]
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(94.023818969726562, 45881.1953125), (96.669502258300781, 2899.636962890625), (97.008346557617188, 312446.09375), (97.029151916503906, 97075.1171875), (97.035469055175781, 3996.191162109375), (97.992324829101562, 21210.52734375), (98.662452697753906, 2761.732421875), (99.033958435058594, 11277.9169921875), (99.531814575195312, 460176.125), (100.02366638183594, 3722.150390625), (100.03334808349609, 25269.8671875), (100.04151153564453, 5482.2119140625), (102.01399230957031, 19292.76171875), (102.0203857421875, 3936.5556640625), (102.03441619873047, 74729.8203125), (102.09202575683594, 5229.58984375), (102.53617095947266, 5333.587890625), (102.97078704833984, 5162.0517578125), (103.26163482666016, 5427.1728515625), (106.53945159912109, 10149.99609375), (108.03961944580078, 4347.56005859375), (109.04708099365234, 3003.527587890625), (111.03928375244141, 27637.7265625), (115.02903747558594, 3484.563232421875), (116.00283050537109, 4008.153564453125), (116.88018035888672, 5862.953125), (118.96781158447266, 12591.138671875), (120.024169921875, 414493.8125), (120.55506896972656, 2800.701171875), (121.02825164794922, 4088.1826171875), (125.0240478515625, 6303.16650390625), (130.03419494628906, 11630.7265625), (133.37857055664062, 3825.3310546875), (139.01817321777344, 33505.25390625), (142.07037353515625, 2669.533203125), (142.57455444335938, 2562.69775390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZPEHSARSWGDCEX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",9.00869E-4,"ZPEHSARSWGDCEX-UHFFFAOYSA-N",155837,"CHEBI:58425///CHEBI:18267","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58425///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18267","A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.///The 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid.","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586",null,null,"3-OXOADIPATE-ENOL-LACTONE",142.0266087,"3-Oxoadipate enol-lactone","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N",0,1,0,104,"http://pubchem.ncbi.nlm.nih.gov/compound/104","chebi///metacyc","3-Oxoadipate enol-lactone///(5-oxo-4,5-dihydrofuran-2-yl)acetic acid///C03586///AC1L18HL///SCHEMBL13176945///CHEBI:18267///CTK7J1994///AKOS006376286///2-(2-oxo-3H-furan-5-yl)acetic acid///5-oxo-4,5-dihydro-2-furylacetic acid",null,155837,"CHEBI:58425///CHEBI:18267","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58425///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18267","A monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid.///The 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid.","C6H6O4",{"$nulls":3},"InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N",null,"C03586","http://www.genome.jp/dbget-bin/www_bget?C03586",null,null,"3-OXOADIPATE-ENOL-LACTONE",142.0266087,"3-Oxoadipate enol-lactone","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)","ZPEHSARSWGDCEX-UHFFFAOYSA-N",0,1,0,104,"http://pubchem.ncbi.nlm.nih.gov/compound/104","chebi///metacyc","3-Oxoadipate enol-lactone///(5-oxo-4,5-dihydrofuran-2-yl)acetic acid///C03586///AC1L18HL///SCHEMBL13176945///CHEBI:18267///CTK7J1994///AKOS006376286///2-(2-oxo-3H-furan-5-yl)acetic acid///5-oxo-4,5-dihydro-2-furylacetic acid",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
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threose.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1","YTBSYETUWUMLBZ-QWWZWVQMSA-N",{"$nulls":5},"THREOSE",120.0422587,"Threose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1","YTBSYETUWUMLBZ-QWWZWVQMSA-N",0,1,0,439665,"http://pubchem.ncbi.nlm.nih.gov/compound/439665","chebi///metacyc","Threose///D-Threose///D-(-)-Threose///(2S,3R)-2,3,4-trihydroxybutanal///UNII-4EHO9A06LX///29884-64-8///Threotetrose///DL-Threose///d(-)-threose///Threose, DL-///Butanal, 2,3,4-trihydroxy-, (2R,3S)-rel-///(+/-)-Threose///Threose, (+/-)-///AC1L97SQ///4EHO9A06LX///SCHEMBL23308///T7392_SIGMA///CHEBI:28587///EINECS 202-418-0///CT-400///ZINC18185147///AKOS015905458///WURCS=1.0/1,0/[o12h]///AJ-70435///AK122100///KB-206603///9B9D25D1-BACD-403A-8BFD-5F1BEFD8B9B3///J-200001///UNII-B74AT64234 component YTBSYETUWUMLBZ-QWWZWVQMSA-N",null,150286,"CHEBI:28587","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28587","The D-stereoisomer of threose.","C4H8O4",{"$nulls":3},"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1","YTBSYETUWUMLBZ-QWWZWVQMSA-N",{"$nulls":5},"THREOSE",120.0422587,"Threose","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2","YTBSYETUWUMLBZ-UHFFFAOYSA-N","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1","YTBSYETUWUMLBZ-QWWZWVQMSA-N",0,1,0,439665,"http://pubchem.ncbi.nlm.nih.gov/compound/439665","chebi///metacyc","Threose///D-Threose///D-(-)-Threose///(2S,3R)-2,3,4-trihydroxybutanal///UNII-4EHO9A06LX///29884-64-8///Threotetrose///DL-Threose///d(-)-threose///Threose, DL-///Butanal, 2,3,4-trihydroxy-, (2R,3S)-rel-///(+/-)-Threose///Threose, (+/-)-///AC1L97SQ///4EHO9A06LX///SCHEMBL23308///T7392_SIGMA///CHEBI:28587///EINECS 202-418-0///CT-400///ZINC18185147///AKOS015905458///WURCS=1.0/1,0/[o12h]///AJ-70435///AK122100///KB-206603///9B9D25D1-BACD-403A-8BFD-5F1BEFD8B9B3///J-200001///UNII-B74AT64234 component YTBSYETUWUMLBZ-QWWZWVQMSA-N",null,355,"AN2","WaterND",-5262109.553,1414015.832,-3.721393661,0.009836154,"143.0353@2.03",0.059868693,2.03]
[149,5.1814129,2539861.5,23.33,"('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')","[(50.390911102294922, 1213.0421142578125), (50.447044372558594, 1257.898681640625), (65.039375305175781, 13846.00390625), (67.935775756835938, 1782.0606689453125), (70.071235656738281, 1669.08447265625), (93.033966064453125, 8391.005859375), (97.008071899414062, 3909.107421875), (97.514808654785156, 6920.697265625), (99.003944396972656, 2967.383056640625), (103.05458068847656, 2031.822998046875), (105.033447265625, 3235.95263671875), (105.03961944580078, 2230.838134765625), (105.07035064697266, 2700.371337890625), (105.34136199951172, 1650.08837890625), (108.04460906982422, 1604.766845703125), (113.27207183837891, 1713.5909423828125), (120.99665832519531, 2850.31689453125), (121.02013397216797, 3699.816650390625), (121.02873229980469, 92036.9296875), (121.03933715820312, 7511.3662109375), (122.01959228515625, 22645.603515625), (122.03187561035156, 2913.666259765625), (124.01499176025391, 1789.3524169921875), (125.01934814453125, 2135.449462890625), (125.96112060546875, 1992.445068359375), (131.04974365234375, 2629.4853515625), (148.01821899414062, 2485.1455078125), (148.97770690917969, 6855.83349609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_SXFSQZDSUWACKX-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.014657774,"SXFSQZDSUWACKX-UHFFFAOYSA-N",117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.0194151,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.0194151,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,882,"AN2","WaterND",637231.1426,232957.6432,2.735394872,0.033942283,"149.0121@2.30",0.126457295,2.3]
[149,5.1814129,2539861.5,23.33,"('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')","[(50.390911102294922, 1213.0421142578125), (50.447044372558594, 1257.898681640625), (65.039375305175781, 13846.00390625), (67.935775756835938, 1782.0606689453125), (70.071235656738281, 1669.08447265625), (93.033966064453125, 8391.005859375), (97.008071899414062, 3909.107421875), (97.514808654785156, 6920.697265625), (99.003944396972656, 2967.383056640625), (103.05458068847656, 2031.822998046875), (105.033447265625, 3235.95263671875), (105.03961944580078, 2230.838134765625), (105.07035064697266, 2700.371337890625), (105.34136199951172, 1650.08837890625), (108.04460906982422, 1604.766845703125), (113.27207183837891, 1713.5909423828125), (120.99665832519531, 2850.31689453125), (121.02013397216797, 3699.816650390625), (121.02873229980469, 92036.9296875), (121.03933715820312, 7511.3662109375), (122.01959228515625, 22645.603515625), (122.03187561035156, 2913.666259765625), (124.01499176025391, 1789.3524169921875), (125.01934814453125, 2135.449462890625), (125.96112060546875, 1992.445068359375), (131.04974365234375, 2629.4853515625), (148.01821899414062, 2485.1455078125), (148.97770690917969, 6855.83349609375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QCDYQQDYXPDABM-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.143425E-3,"QCDYQQDYXPDABM-UHFFFAOYSA-N",98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.0316941,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,98786,"CHEBI:16204","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16204","A benzenetriol with hydroxy groups at position 1, 3 and 5.","C6H6O3","HMDB13675","http://www.hmdb.ca/metabolites/HMDB13675",null,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",null,"c02183","http://www.genome.jp/dbget-bin/www_bget?c02183",null,null,"CPD-16",126.0316941,"phloroglucinol","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H","QCDYQQDYXPDABM-UHFFFAOYSA-N",0,1,0,359,"http://pubchem.ncbi.nlm.nih.gov/compound/359","chebi///wikidata///metacyc///hmdb","phloroglucinol///1,3,5-trihydroxybenzene///Benzene-1,3,5-triol///108-73-6///1,3,5-benzenetriol///Phloroglucine///Phloroglucin///Spasfon-Lyoc///Benzene-s-triol///s-Trihydroxybenzene///5-Hydroxyresorcinol///Benzene, trihydroxy///sym-Trihydroxybenzene///3,5-Dihydroxyphenol///5-Oxyresorcinol///Dilospan S///Floroglucin///Floroglucinol///1,3,5-THB///5-Oxyresorcinolphloroglucin///1,3,5-Trihydroxycyclohexatriene///5-Benzenetriol///1,3,5-Triol///Benzene, 1,3,5-trihydroxy-///Floroglucin [Czech]///Phloroglucinol (JAN)///Floroglucinol [Czech]///Phloroglucinol anhydrous///UNII-DHD7FFG6YS///NSC 1572///Phloroglucinol, anhydrous///CCRIS 4147///CHEMBL473159///CHEBI:16204///QCDYQQDYXPDABM-UHFFFAOYSA-N///EINECS 203-611-2///BRN 1341907///AI3-08848///626-71-1///NCGC00166270-01///1,5-Benzenetriol///Dilospan S (TN)///PubChem2603///Phloroglucinol [BAN]///1,3,5-benzenetrioe///1,5-Trihydroxybenzene///1,5-Triol///DHD7FFG6YS///AC1Q1GOU///1,2,5-trihydroxybenzene",null,882,"AN2","WaterND",637231.1426,232957.6432,2.735394872,0.033942283,"149.0121@2.30",0.126457295,2.3]
[149,5.1930315,3567912.5,43.33,"('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')","[(50.424221038818359, 1154.169189453125), (53.003219604492188, 2023.9407958984375), (53.244949340820312, 1691.696533203125), (55.018657684326172, 6216.736328125), (56.965732574462891, 1799.3868408203125), (65.03948974609375, 94222.0546875), (67.935707092285156, 2867.29345703125), (69.421424865722656, 1550.5074462890625), (78.997703552246094, 2420.428955078125), (79.054763793945312, 1781.993896484375), (81.034027099609375, 1725.8443603515625), (81.698112487792969, 1471.9935302734375), (84.015884399414062, 1494.31494140625), (90.471580505371094, 1644.6793212890625), (91.054710388183594, 2702.97216796875), (93.034194946289062, 26164.025390625), (97.008331298828125, 13325.4853515625), (97.514617919921875, 1990.857421875), (98.0367431640625, 12045.546875), (99.003768920898438, 11087.587890625), (103.05475616455078, 2742.398681640625), (105.03343200683594, 1921.1114501953125), (105.07041931152344, 2309.00439453125), (107.95098876953125, 2336.311279296875), (108.02009582519531, 1576.896728515625), (111.04448699951172, 14114.388671875), (120.02392578125, 1708.4976806640625), (121.02881622314453, 127941.28125), (121.03977203369141, 17230.7578125), (122.01969909667969, 11881.455078125), (125.01879119873047, 1865.2158203125), (125.96140289306641, 4143.09521484375), (130.96662902832031, 1745.8988037109375), (133.13108825683594, 1787.1751708984375), (148.97721862792969, 2862.234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WQGWDDDVZFFDIG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.021602919,"WQGWDDDVZFFDIG-UHFFFAOYSA-N",136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.0316941,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.0316941,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,349,"AN2","WaterND",-8846181.778,2509897.518,-3.524519115,0.01245014,"149.0121@2.79",0.06917295,2.79]
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3567.040283203125), (103.05490112304688, 14076.7548828125), (105.03452301025391, 3938.0517578125), (105.96347045898438, 2552.96337890625), (106.96334838867188, 3111.3671875), (107.95101928710938, 403327.21875), (108.95077514648438, 2062.3076171875), (108.95817565917969, 2304.49169921875), (111.73488616943359, 1918.5731201171875), (112.9560546875, 8130.21728515625), (113.96436309814453, 11524.66796875), (116.97256469726562, 4835.59765625), (118.94292449951172, 2329.3828125), (120.02404022216797, 13615.3291015625), (120.98110198974609, 20359.35546875), (121.0289306640625, 46685.32421875), (121.06516265869141, 3602.20263671875), (121.10146331787109, 2467.333740234375), (121.96668243408203, 9003.2578125), (122.01985931396484, 32952.03515625), (125.96141815185547, 450550.625), (126.96184539794922, 8072.91796875), (127.96554565429688, 2055.388671875), (130.00820922851562, 10622.38671875), (130.01722717285156, 2203.995849609375), (130.0289306640625, 4064.125244140625), (130.06533813476562, 3098.125), (130.96682739257812, 435274.78125), (131.0494384765625, 30279.904296875), (131.92987060546875, 2936.259033203125), (131.96792602539062, 4231.8046875), (132.00430297851562, 4958.13525390625), (148.01901245117188, 18437.78515625), (148.03889465332031, 26790.3984375), (148.07557678222656, 2567.400146484375), (148.97737121582031, 796077.3125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OSOUNOBYRMOXQQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":4.4e-05,"d":"4.40E-05"},"OSOUNOBYRMOXQQ-UHFFFAOYSA-N",89864,{"$nulls":3},"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-10654",126.0236279,"3-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",0,1,0,7931,"http://pubchem.ncbi.nlm.nih.gov/compound/7931","metacyc","3-Chlorotoluene///1-Chloro-3-methylbenzene///M-CHLOROTOLUENE///108-41-8///m-Tolyl chloride///Benzene, 1-chloro-3-methyl-///3-Chloro-1-methylbenzene///Toluene, m-chloro-///1-Methyl-3-chlorobenzene///meta-Chlorotoluene///OSOUNOBYRMOXQQ-UHFFFAOYSA-N///NSC 8767///m-Toluylchloride///PubChem3678///ACMC-1BYRH///AC1L1PVR///TOLUENE,3-CHLORO///1-Chloro-5-methylbenzene///DSSTox_CID_7852///1-chloro-3-methyl-benzene///AC1Q2QN6///3-METHYLCHLOROBENZENE///DSSTox_RID_78590///CHLOROTOLUENE (3-)///DSSTox_GSID_27852///SCHEMBL12595///Toluene, m-chloro- (8CI)///1-chloranyl-3-methyl-benzene///KSC491K8D///UNII-5K8172K9TT///138509_ALDRICH///36696_RIEDEL///PARAGOS 530095///SCHEMBL4699111///CHEMBL1797289///36696_FLUKA///CTK3J1581///NSC8767///5K8172K9TT///METHYL, (3-CHLOROPHENYL)-///NSC-8767///ZINC1648222///EINECS 203-580-5///Tox21_300922///ANW-15939///AR-1F2807///ZINC01648222///AKOS000120610///AS02842///MCULE-9550807032",null,89864,{"$nulls":3},"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-10654",126.0236279,"3-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",0,1,0,7931,"http://pubchem.ncbi.nlm.nih.gov/compound/7931","metacyc","3-Chlorotoluene///1-Chloro-3-methylbenzene///M-CHLOROTOLUENE///108-41-8///m-Tolyl chloride///Benzene, 1-chloro-3-methyl-///3-Chloro-1-methylbenzene///Toluene, m-chloro-///1-Methyl-3-chlorobenzene///meta-Chlorotoluene///OSOUNOBYRMOXQQ-UHFFFAOYSA-N///NSC 8767///m-Toluylchloride///PubChem3678///ACMC-1BYRH///AC1L1PVR///TOLUENE,3-CHLORO///1-Chloro-5-methylbenzene///DSSTox_CID_7852///1-chloro-3-methyl-benzene///AC1Q2QN6///3-METHYLCHLOROBENZENE///DSSTox_RID_78590///CHLOROTOLUENE (3-)///DSSTox_GSID_27852///SCHEMBL12595///Toluene, m-chloro- (8CI)///1-chloranyl-3-methyl-benzene///KSC491K8D///UNII-5K8172K9TT///138509_ALDRICH///36696_RIEDEL///PARAGOS 530095///SCHEMBL4699111///CHEMBL1797289///36696_FLUKA///CTK3J1581///NSC8767///5K8172K9TT///METHYL, (3-CHLOROPHENYL)-///NSC-8767///ZINC1648222///EINECS 203-580-5///Tox21_300922///ANW-15939///AR-1F2807///ZINC01648222///AKOS000120610///AS02842///MCULE-9550807032",null,349,"AN2","WaterND",-8846181.778,2509897.518,-3.524519115,0.01245014,"149.0121@2.79",0.06917295,2.79]
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(105.07012939453125, 2387.24755859375), (107.08598327636719, 4156.68212890625), (111.04453277587891, 20387.171875), (121.02895355224609, 179755.015625), (121.03974914550781, 21323.970703125), (122.03261566162109, 2643.6962890625), (123.96465301513672, 2106.7744140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QAFBDRSXXHEXGB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":8.03e-08,"d":"8.03E-08"},"QAFBDRSXXHEXGB-UHFFFAOYSA-N",98314,"CHEBI:70801","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70801","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-1-yl group.","C5H6N2O2","HMDB29736","http://www.hmdb.ca/metabolites/HMDB29736",null,"InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",{"$nulls":6},126.0429274,"2-(1H-Imidazol-1-Yl)Acetic Acid","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",0,1,0,656129,"http://pubchem.ncbi.nlm.nih.gov/compound/656129","chebi///hmdb","2-(1H-Imidazol-1-Yl)Acetic Acid///Imidazol-1-yl-acetic acid///22884-10-2///1H-imidazole-1-acetic acid///1H-imidazol-1-ylacetic acid///(1-Imidazolyl)acetic Acid///1-Imidazoleacetic Acid///imidazol-1-ylacetic acid///imidazol-1-yl acetic acid///2-imidazol-1-ylacetic acid///CHEBI:70801///Imidazole-1-acetic acid///1-(Carboxymethyl)imidazole///UNII-WHC1J1G932///2-(1-Imidazolyl)acetic Acid///2-(imidazol-1-yl)acetic acid///CHEMBL297390///2-(imidazole-1-yl)-acetic acid///2-imidazolylacetic acid///AC1LCU9F///Imidazol-1-yl-aceticacid///AC1Q75UT///1h-imidazolylacetic acid hcl///ACMC-1CB43///SCHEMBL77978///2-(N-Imidazolyl)acetic Acid///KSC201S8N///MLS000074022///1H-imidazole-1-ylacetic acid///IMI045///WHC1J1G932///Jsp004612///[1H-imidazol-1-yl]acetic acid///CTK1A1986///QAFBDRSXXHEXGB-UHFFFAOYSA-///QAFBDRSXXHEXGB-UHFFFAOYSA-N///BB_SC-8405///HMS1684C18///HMS2349E08///Zoledronic acid related compound A///ACN-S002893///ALBB-000273///AN-102///ANW-24984///BBL001468///BDBM50026406///CI-122///MFCD01721800///SBB010182///STK260846",null,98314,"CHEBI:70801","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70801","An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is subsituted by an imidazol-1-yl group.","C5H6N2O2","HMDB29736","http://www.hmdb.ca/metabolites/HMDB29736",null,"InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",{"$nulls":6},126.0429274,"2-(1H-Imidazol-1-Yl)Acetic Acid","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)","QAFBDRSXXHEXGB-UHFFFAOYSA-N",0,1,0,656129,"http://pubchem.ncbi.nlm.nih.gov/compound/656129","chebi///hmdb","2-(1H-Imidazol-1-Yl)Acetic Acid///Imidazol-1-yl-acetic acid///22884-10-2///1H-imidazole-1-acetic acid///1H-imidazol-1-ylacetic acid///(1-Imidazolyl)acetic Acid///1-Imidazoleacetic Acid///imidazol-1-ylacetic acid///imidazol-1-yl acetic acid///2-imidazol-1-ylacetic acid///CHEBI:70801///Imidazole-1-acetic acid///1-(Carboxymethyl)imidazole///UNII-WHC1J1G932///2-(1-Imidazolyl)acetic Acid///2-(imidazol-1-yl)acetic acid///CHEMBL297390///2-(imidazole-1-yl)-acetic acid///2-imidazolylacetic acid///AC1LCU9F///Imidazol-1-yl-aceticacid///AC1Q75UT///1h-imidazolylacetic acid hcl///ACMC-1CB43///SCHEMBL77978///2-(N-Imidazolyl)acetic Acid///KSC201S8N///MLS000074022///1H-imidazole-1-ylacetic acid///IMI045///WHC1J1G932///Jsp004612///[1H-imidazol-1-yl]acetic acid///CTK1A1986///QAFBDRSXXHEXGB-UHFFFAOYSA-///QAFBDRSXXHEXGB-UHFFFAOYSA-N///BB_SC-8405///HMS1684C18///HMS2349E08///Zoledronic acid related compound A///ACN-S002893///ALBB-000273///AN-102///ANW-24984///BBL001468///BDBM50026406///CI-122///MFCD01721800///SBB010182///STK260846",null,349,"AN2","WaterND",-8846181.778,2509897.518,-3.524519115,0.01245014,"149.0121@2.79",0.06917295,2.79]
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9390.9140625), (93.070220947265625, 8076.21240234375), (97.007965087890625, 7859.001953125), (97.514854431152344, 2644.81005859375), (98.036552429199219, 2349.066650390625), (99.003707885742188, 3207.80810546875), (103.05475616455078, 2538.956787109375), (107.08620452880859, 9145.6259765625), (111.04439544677734, 2539.567138671875), (119.04969787597656, 1852.1365966796875), (120.02352905273438, 2285.493408203125), (120.05298614501953, 9878.5751953125), (121.02011871337891, 3535.317138671875), (121.02873229980469, 86658.09375), (121.03893280029297, 6070.1298828125), (122.01946258544922, 16940.556640625), (122.91073608398438, 1966.02734375), (123.31172180175781, 1735.089111328125), (124.01497650146484, 3700.814208984375), (125.96141052246094, 2379.675537109375), (131.04911804199219, 8322.9248046875), (140.95185852050781, 2369.84521484375), (148.0478515625, 7112.7763671875), (148.977294921875, 8546.2978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OVOCLWJUABOAPL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.004116801,"OVOCLWJUABOAPL-UHFFFAOYSA-N",90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.0316941,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,90585,"CHEBI:89918","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89918",null,"C6H6O3","HMDB59735","http://www.hmdb.ca/metabolites/HMDB59735",null,"InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",{"$nulls":6},126.0316941,"5-methyl-2-furoic acid","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)","OVOCLWJUABOAPL-UHFFFAOYSA-N",0,1,0,74710,"http://pubchem.ncbi.nlm.nih.gov/compound/74710","chebi///hmdb","5-methyl-2-furoic acid///5-methylfuran-2-carboxylic acid///1917-15-3///5-Methyl-furan-2-carboxylic acid///5-Methyl-2-furancarboxylic acid///5-Methylfuran-2-carboxylicacid///2-Furancarboxylic acid, 5-methyl-///MFCD00092359///ST082328///DSSTox_CID_1627///DSSTox_RID_76243///DSSTox_GSID_21627///CAS-1917-15-3///5-Methylpyromucic acid///Enamine_005593///AC1L2MHP///AC1Q2QTC///AC1Q2MO1///SCHEMBL143244///UNII-3J3M51P3V4///CHEMBL3183624///CHEBI:89918///CTK4E0771///ZINC62699///5-methyl-2-furanecarboxylic acid///2-Furancarboxylic acid,5-methyl-///5-Methyl furan-2-carboxylic acid///OVOCLWJUABOAPL-UHFFFAOYSA-N///3J3M51P3V4///HMS1409O05///ACN-S001660///ACT08259///NSC35552///Tox21_202200///Tox21_302827///ANW-49980///AR-1G8869///CM-992///GEO-01824///NSC-35552///RW3784///SBB005609///STK397467///AKOS000295878///CS19440///MCULE-6590848957///QC-3303///RS-0369///TRA0067380///VZ30481",null,349,"AN2","WaterND",-8846181.778,2509897.518,-3.524519115,0.01245014,"149.0121@2.79",0.06917295,2.79]
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8546.2978515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YBFIKNNFQIBIQZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":6.56e-05,"d":"6.56E-05"},"YBFIKNNFQIBIQZ-UHFFFAOYSA-N",145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.0429274,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic 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3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.0429274,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 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(81.765419006347656, 3145.303955078125), (84.960067749023438, 3568.7587890625), (88.040451049804688, 3582.93310546875), (88.487060546875, 2665.55029296875), (91.054779052734375, 16285.515625), (91.394081115722656, 3453.263916015625), (92.058067321777344, 29492.060546875), (93.033950805664062, 43581.85546875), (93.070350646972656, 28050.62890625), (95.049530029296875, 3706.48388671875), (97.008049011230469, 4128.7578125), (98.036651611328125, 15421.2587890625), (98.1202392578125, 3047.753173828125), (101.45103454589844, 3357.793212890625), (103.05455780029297, 5912.53857421875), (105.07014465332031, 4748.939453125), (107.08602142333984, 15330.328125), (108.57681274414062, 3053.958251953125), (111.04468536376953, 23951.80859375), (120.05262756347656, 24083.80859375), (121.02876281738281, 244784.71875), (121.03941345214844, 36045.55859375), (121.05594635009766, 3523.758544921875), (121.06472778320312, 4304.79150390625), (121.10138702392578, 4708.49267578125), (122.019287109375, 4466.49609375), (122.03209686279297, 4565.96923828125), (144.05705261230469, 3387.159912109375), (148.047607421875, 19875.630859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_YBFIKNNFQIBIQZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.89e-05,"d":"3.89E-05"},"YBFIKNNFQIBIQZ-UHFFFAOYSA-N",145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.0429274,"1-Methyl-1H-pyrazole-3-carboxylic 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1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,145739,"CHEBI:74738","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74738","A member of the class of pyrazoles that is  N-methylpyrazole substituted by a carboxy group at position 3.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",{"$nulls":6},126.0429274,"1-Methyl-1H-pyrazole-3-carboxylic acid","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)","YBFIKNNFQIBIQZ-UHFFFAOYSA-N",0,1,0,573176,"http://pubchem.ncbi.nlm.nih.gov/compound/573176","chebi","1-Methyl-1H-pyrazole-3-carboxylic acid///25016-20-0///1-methylpyrazole-3-carboxylic acid///1H-Pyrazole-3-carboxylic acid, 1-methyl-///3-Carboxy-1-methyl-1H-pyrazole///YBFIKNNFQIBIQZ-UHFFFAOYSA-N///n-methylpyrazole-3-carboxylic acid///BAS 10157042///ZERO/005517///zlchem 1152///AC1LCAYY///ACMC-209ggi///AC1Q3YVX///AC1Q5UGS///SCHEMBL263713///CHEBI:74738///CTK1A1356///ZLD0621///BB_SC-6189///ACN-P000886///ACT07621///ALBB-004719///ZINC1088696///ANW-25600///AR-1K7799///BBL013088///MFCD00464254///SBB000008///STK315907///AKOS000304127///CM-1601///CS18190///MCULE-3162926527///PB29090///PS-4011///Pyrazole-3-carboxylic acid, 1-methyl-///RP00803///TRA0078542///1H-Pyrazole-3-carboxylicacid, 1-methyl-///AJ-25015///AK-79303///HE025343///HE178285///KB-12790///SC-48405///ST044226///SY005921///1-Methyl-1h-4-pyrazole-3-carboxylic acid///1-Methyl-1H-pyrazole-3-carboxylic acid #///AB0003905",null,349,"AN2","WaterND",-8846181.778,2509897.518,-3.524519115,0.01245014,"149.0121@2.79",0.06917295,2.79]
[149,4.7048206,1077827.5,23.33,"('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')","[(65.0394287109375, 9987.49609375), (72.4791259765625, 1620.2406005859375), (72.937904357910156, 3564.509765625), (78.997673034667969, 1705.64453125), (89.940605163574219, 2765.01611328125), (92.702461242675781, 1750.08447265625), (93.03448486328125, 2064.31103515625), (93.0706787109375, 2478.992919921875), (97.008277893066406, 16059.05078125), (97.514823913574219, 1883.848388671875), (99.003860473632812, 3310.472412109375), (107.95101928710938, 3953.898681640625), (120.02436065673828, 4040.125732421875), (120.99671936035156, 2247.24853515625), (121.02894592285156, 47112.08203125), (122.01964569091797, 17118.119140625), (125.96180725097656, 4061.10595703125), (130.0081787109375, 2175.855224609375), (130.96688842773438, 9003.7412109375), (131.04971313476562, 2437.378173828125), (148.01884460449219, 6690.341796875), (148.04034423828125, 2097.482666015625), (148.97761535644531, 14663.3193359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_3_LGRFSURHDFAFJT-UHFFFAOYSA-N.h5",3,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.22402826,"LGRFSURHDFAFJT-UHFFFAOYSA-N",67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016044,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016044,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,882,"AN2","WaterND",637231.1426,232957.6432,2.735394872,0.033942283,"149.0121@2.30",0.126457295,2.3]
[149,8.4269668,28582954,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.016368865966797, 7743.640625), (53.003273010253906, 8415.88671875), (55.019004821777344, 17792.84375), (56.664634704589844, 8714.0380859375), (65.039535522460938, 397903.9375), (72.003517150878906, 7672.10693359375), (74.442207336425781, 8421.1416015625), (93.034225463867188, 193145.25), (98.036911010742188, 97548.3984375), (110.40242004394531, 8898.26953125), (111.04462432861328, 64422.44921875), (121.02891540527344, 1768707.625), (121.03950500488281, 115539.8203125), (122.03218841552734, 53998.29296875), (125.89457702636719, 8740.91015625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_JYKNMRPMJXDBJS-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":2.05E-5,"d":"2.05E-05"},"JYKNMRPMJXDBJS-UHFFFAOYSA-N",58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.0429274,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,58923,"CHEBI:74745","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74745","An  imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively.","C5H6N2O2",{"$nulls":3},"InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",{"$nulls":6},126.0429274,"4-Methyl-1H-imidazole-2-carboxylic acid","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N","InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)","JYKNMRPMJXDBJS-UHFFFAOYSA-N",0,1,0,557497,"http://pubchem.ncbi.nlm.nih.gov/compound/557497","chebi","4-Methyl-1H-imidazole-2-carboxylic acid///70631-93-5///5-methyl-1H-imidazole-2-carboxylic acid///AC1LBGEB///AC1Q2OJL///AC1Q5UFO///Ambcb4401881///SCHEMBL148063///CHEBI:74745///CTK5D2680///JYKNMRPMJXDBJS-UHFFFAOYSA-N///ACN-P001152///ANW-60163///AR-1G3282///ZINC19093618///AKOS005174592///AKOS006230707///AKOS025394819///AB53262///RP00809///Imidazole-2-carboxylic acid, 4-methyl-///AJ-72174///AK-29453///AN-37730///HE029058///HE142438///KB-39765///4-Methyl-1H-imidazole-2-carboxylic acid #///AB0042026///AB1008871///DB-074328///TR-039386///FT-0083364///FT-0649955///ST24044861///Y9876///4-METHYL-1H-IMIDAZOLE-2-CARBOXYLICACID///Y-5586///4-METHYL-3H-IMIDAZOLE-2-CARBOXYLIC ACID///I14-13202",null,349,"AN2","WaterND",-8846181.778,2509897.518,-3.524519115,0.01245014,"149.0121@2.79",0.06917295,2.79]
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10377.4775390625), (56.394275665283203, 1843.006103515625), (56.965808868408203, 18286.29296875), (60.987300872802734, 2716.060302734375), (62.930110931396484, 1948.56640625), (65.039573669433594, 42965.3203125), (68.933319091796875, 1873.1146240234375), (71.930198669433594, 346405.0), (71.952827453613281, 22294.341796875), (72.931343078613281, 3158.9541015625), (72.938003540039062, 125393.6953125), (76.723159790039062, 1856.634765625), (78.997871398925781, 10838.6728515625), (84.960479736328125, 362873.90625), (88.953399658203125, 8346.892578125), (89.940620422363281, 300282.53125), (90.903976440429688, 13511.2431640625), (90.942169189453125, 2782.332275390625), (90.948387145996094, 53752.1328125), (91.0550537109375, 2378.014404296875), (93.033950805664062, 15810.4169921875), (93.070648193359375, 2739.888916015625), (97.008255004882812, 55160.96875), (98.036888122558594, 8184.54541015625), (99.003913879394531, 13022.4716796875), (102.97086334228516, 86664.625), (103.05462646484375, 18305.0078125), (105.03404235839844, 8295.4013671875), (107.0496826171875, 3308.4765625), (107.95099639892578, 443607.125), (108.95183563232422, 3446.861083984375), (108.95892333984375, 8840.0654296875), (111.00120544433594, 2082.890869140625), (111.04480743408203, 8132.67333984375), (112.95665740966797, 5062.31298828125), (113.96430969238281, 13314.84375), (120.02439880371094, 12378.2607421875), (120.044921875, 2121.234375), (120.98139190673828, 37841.69921875), (121.02887725830078, 62894.8359375), (121.03992462158203, 9346.30859375), (121.96673583984375, 4541.20849609375), (122.01985168457031, 29616.900390625), (125.96140289306641, 565817.0625), (126.9617919921875, 3883.894287109375), (127.96568298339844, 3491.9140625), (130.00801086425781, 3401.92529296875), (130.02870178222656, 3086.3564453125), (130.96675109863281, 245907.421875), (131.0494384765625, 14054.439453125), (131.975341796875, 3181.770263671875), (138.99259948730469, 2850.61767578125), (148.01890563964844, 11042.2392578125), (148.03948974609375, 18945.091796875), (148.97732543945312, 582515.0625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OSOUNOBYRMOXQQ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.078737E-3,"OSOUNOBYRMOXQQ-UHFFFAOYSA-N",89864,{"$nulls":3},"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-10654",126.0236279,"3-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",0,1,0,7931,"http://pubchem.ncbi.nlm.nih.gov/compound/7931","metacyc","3-Chlorotoluene///1-Chloro-3-methylbenzene///M-CHLOROTOLUENE///108-41-8///m-Tolyl chloride///Benzene, 1-chloro-3-methyl-///3-Chloro-1-methylbenzene///Toluene, m-chloro-///1-Methyl-3-chlorobenzene///meta-Chlorotoluene///OSOUNOBYRMOXQQ-UHFFFAOYSA-N///NSC 8767///m-Toluylchloride///PubChem3678///ACMC-1BYRH///AC1L1PVR///TOLUENE,3-CHLORO///1-Chloro-5-methylbenzene///DSSTox_CID_7852///1-chloro-3-methyl-benzene///AC1Q2QN6///3-METHYLCHLOROBENZENE///DSSTox_RID_78590///CHLOROTOLUENE (3-)///DSSTox_GSID_27852///SCHEMBL12595///Toluene, m-chloro- (8CI)///1-chloranyl-3-methyl-benzene///KSC491K8D///UNII-5K8172K9TT///138509_ALDRICH///36696_RIEDEL///PARAGOS 530095///SCHEMBL4699111///CHEMBL1797289///36696_FLUKA///CTK3J1581///NSC8767///5K8172K9TT///METHYL, (3-CHLOROPHENYL)-///NSC-8767///ZINC1648222///EINECS 203-580-5///Tox21_300922///ANW-15939///AR-1F2807///ZINC01648222///AKOS000120610///AS02842///MCULE-9550807032",null,89864,{"$nulls":3},"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",{"$nulls":5},"CPD-10654",126.0236279,"3-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3","OSOUNOBYRMOXQQ-UHFFFAOYSA-N",0,1,0,7931,"http://pubchem.ncbi.nlm.nih.gov/compound/7931","metacyc","3-Chlorotoluene///1-Chloro-3-methylbenzene///M-CHLOROTOLUENE///108-41-8///m-Tolyl chloride///Benzene, 1-chloro-3-methyl-///3-Chloro-1-methylbenzene///Toluene, m-chloro-///1-Methyl-3-chlorobenzene///meta-Chlorotoluene///OSOUNOBYRMOXQQ-UHFFFAOYSA-N///NSC 8767///m-Toluylchloride///PubChem3678///ACMC-1BYRH///AC1L1PVR///TOLUENE,3-CHLORO///1-Chloro-5-methylbenzene///DSSTox_CID_7852///1-chloro-3-methyl-benzene///AC1Q2QN6///3-METHYLCHLOROBENZENE///DSSTox_RID_78590///CHLOROTOLUENE (3-)///DSSTox_GSID_27852///SCHEMBL12595///Toluene, m-chloro- (8CI)///1-chloranyl-3-methyl-benzene///KSC491K8D///UNII-5K8172K9TT///138509_ALDRICH///36696_RIEDEL///PARAGOS 530095///SCHEMBL4699111///CHEMBL1797289///36696_FLUKA///CTK3J1581///NSC8767///5K8172K9TT///METHYL, (3-CHLOROPHENYL)-///NSC-8767///ZINC1648222///EINECS 203-580-5///Tox21_300922///ANW-15939///AR-1F2807///ZINC01648222///AKOS000120610///AS02842///MCULE-9550807032",null,349,"AN2","WaterND",-8846181.778,2509897.518,-3.524519115,0.01245014,"149.0121@2.79",0.06917295,2.79]
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4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,349,"AN2","WaterND",-8846181.778,2509897.518,-3.524519115,0.01245014,"149.0121@2.79",0.06917295,2.79]
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major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.0316941,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.0316941,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,349,"AN2","WaterND",-8846181.778,2509897.518,-3.524519115,0.01245014,"149.0121@2.79",0.06917295,2.79]
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ether///406-90-6///(2,2,2-Trifluoroethoxy)ethene///Fluoromar///Flurossene [DCIT]///Fluroxenum [INN-Latin]///Ethene, (2,2,2-trifluoroethoxy)-///Fluroxeno [INN-Spanish]///UNII-FO7JHA3G03///C4H5F3O///2-ethenoxy-1,1,1-trifluoroethane///Fluroxene [Anaesthetics, volatile]///EINECS 206-977-1///Ether, 2,2,2-trifluoroethyl vinyl///BRN 1745876///Flurossene///Fluroxenum///Fluroxeno///Fluoromar (TN)///Fluroxene (USAN)///ACMC-1AFWH///Fluroxene [USAN:INN]///AC1L1TYA///Fluroxene [USAN:INN:NF]///FO7JHA3G03///SCHEMBL60167///AC1Q4K88///CHEMBL141446///CTK4I3570///(2,2,2-Trifluoroethoxy)ethylene///DLEGDLSLRSOURQ-UHFFFAOYSA-N///HMS3264D10///KST-1A4827///Pharmakon1600-01506162///2,2,2-trifluoro-1-vinyloxyethane///Ethene,(2,2,2-trifluoroethoxy)-///HY-B1163///ZINC2040641///AR-1A1815///NSC760364///PC4526///SBB085620///ZINC02040641///AKOS009159362///2,2,2-TRIFLUOROETHYLVINYLETHER///CCG-213622///CS-4763///NSC-760364///2-ethenoxy-1,1,1-tris(fluoranyl)ethane///CJ-32404///KB-16190///LS-67893///OR022963///OR168230///TC-171524///FT-0609045///X2021///D04237///A825240///I14-90534",null,23075,{"$nulls":3},"C4H5F3O",{"$nulls":3},"InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",{"$nulls":6},126.0292494,"FLUROXENE","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N","InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2","DLEGDLSLRSOURQ-UHFFFAOYSA-N",0,1,0,9844,"http://pubchem.ncbi.nlm.nih.gov/compound/9844","wikidata","FLUROXENE///2,2,2-Trifluoroethyl 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U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,67476,"CHEBI:36605","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36605","The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.","C8H4O3",{"$nulls":3},"InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",{"$nulls":6},148.016044,"PHTHALIC ANHYDRIDE","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N","InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H","LGRFSURHDFAFJT-UHFFFAOYSA-N",0,1,0,6811,"http://pubchem.ncbi.nlm.nih.gov/compound/6811","chebi///wikidata","PHTHALIC ANHYDRIDE///Isobenzofuran-1,3-dione///1,3-Isobenzofurandione///85-44-9///1,3-Dioxophthalan///1,3-Phthalandione///2-Benzofuran-1,3-dione///Phthalsaeureanhydrid///Phthalic acid anhydride///o-Phthalic acid anhydride///Phthalandione///Retarder esen///Retarder AK///Retarder PD///Vulkalent B/C///ESEN///1,2-Benzenedicarboxylic acid anhydride///Anidride ftalica///Ftaalzuuranhydride///Ftalowy bezwodnik///Anhydride phtalique///1,2-Benzenedicarboxylic anhydride///Ftalanhydrid///phtalic anhydride///Vulkalent B///NCI-C03601///Wiltrol P///RCRA waste number U190///TGL 6525///Ftalanhydrid [Czech]///CHEBI:36605///Anhydrid kyseliny ftalove///NSC 10431///Ftaalzuuranhydride [Dutch]///RCRA waste no. U190///UNII-UVL263I5BJ///1,3-dihydro-2-benzofuran-1,3-dione///Anidride ftalica [Italian]///Ftalowy bezwodnik [Polish]///Phthalic anhydride (molten)///Anhydride phtalique [French]///Isobenzofuran, 1,3-dihydro-1,3-dioxo-///Phthalsaeureanhydrid [German]///CCRIS 519///1,3-Isobenzofurandione,oxidized///HSDB 4012///Anhydrid kyseliny ftalove [Czech]///LGRFSURHDFAFJT-UHFFFAOYSA-N///EINECS 201-607-5///UN2214",null,882,"AN2","WaterND",637231.1426,232957.6432,2.735394872,0.033942283,"149.0121@2.30",0.126457295,2.3]
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(125.96149444580078, 488859.65625), (126.96201324462891, 3416.1455078125), (127.96595764160156, 2469.503173828125), (130.00831604003906, 4280.0947265625), (130.029296875, 2144.00927734375), (130.96687316894531, 226331.25), (131.04959106445312, 10663.2607421875), (131.97494506835938, 4543.2001953125), (139.07421875, 1919.337158203125), (148.01834106445312, 9832.0048828125), (148.03974914550781, 7750.96875), (148.97746276855469, 454440.78125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NPMQEIOINVDLMV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000494939,"NPMQEIOINVDLMV-UHFFFAOYSA-N",82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.0316941,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,82727,"CHEBI:76245","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76245","A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",{"$nulls":5},"CPD-10205",126.0316941,"4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3","NPMQEIOINVDLMV-UHFFFAOYSA-N",0,1,0,17755065,"http://pubchem.ncbi.nlm.nih.gov/compound/17755065","chebi///metacyc","4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one///4-hydroxy-5-methyl-2-methylene-3(2H)-furanone///SCHEMBL15154876///CHEBI:76245///4-hydroxy-5-methyl-2-methylene-3-furanone///C20718",null,882,"AN2","WaterND",637231.1426,232957.6432,2.735394872,0.033942283,"149.0121@2.30",0.126457295,2.3]
[149,2.926459,1364091,43.33,"('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')","[(55.018783569335938, 2568.314697265625), (55.935256958007812, 2574.157470703125), (56.965682983398438, 2804.75927734375), (60.551609039306641, 1480.257568359375), (62.929847717285156, 2233.313720703125), (65.03961181640625, 35945.140625), (69.638389587402344, 1549.51513671875), (71.137435913085938, 1533.254638671875), (71.930244445800781, 111572.8046875), (71.952896118164062, 1689.0770263671875), (72.938072204589844, 46412.3046875), (73.065811157226562, 1802.9791259765625), (74.742683410644531, 1702.2127685546875), (78.997825622558594, 14899.263671875), (83.409805297851562, 1863.544677734375), (87.010749816894531, 2220.858642578125), (89.940635681152344, 89410.3828125), (90.948509216308594, 22567.794921875), (91.055107116699219, 2051.73583984375), (91.510528564453125, 11920.810546875), (93.010658264160156, 2048.47607421875), (93.034141540527344, 10640.185546875), (93.070343017578125, 2010.01318359375), (96.01568603515625, 3955.781982421875), (97.008354187011719, 85631.953125), (99.004043579101562, 17754.001953125), (100.515869140625, 48789.5703125), (104.90077209472656, 3248.429443359375), (105.03389739990234, 3354.385498046875), (105.50798034667969, 3914.354248046875), (107.08606719970703, 2168.59814453125), (107.95110321044922, 132590.953125), (108.95900726318359, 2976.468017578125), (109.52117919921875, 16289.83203125), (111.04450988769531, 3980.548095703125), (111.461669921875, 2669.534423828125), (113.96429443359375, 18497.21875), (114.51304626464844, 32914.0703125), (115.01476287841797, 2599.503662109375), (119.96309661865234, 2748.11083984375), (120.02396392822266, 17393.869140625), (120.46630096435547, 6468.3037109375), (121.02896118164062, 53225.52734375), (121.03892517089844, 2434.17529296875), (121.96730804443359, 1856.80224609375), (122.01985168457031, 31505.99609375), (122.96990203857422, 2148.830810546875), (123.51830291748047, 87446.8515625), (124.02027130126953, 4282.34130859375), (125.96148681640625, 153143.828125), (126.02082824707031, 4401.5576171875), (130.00822448730469, 9081.515625), (130.96699523925781, 71672.890625), (131.9744873046875, 9247.076171875), (132.00413513183594, 2621.240234375), (132.52352905273438, 10795.3271484375), (135.02542114257812, 12558.169921875), (138.0350341796875, 1890.79638671875), (148.01899719238281, 13005.228515625), (148.03970336914062, 1857.199462890625), (148.97744750976562, 154397.515625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NSYSSMYQPLSPOD-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.001040311,"NSYSSMYQPLSPOD-UHFFFAOYSA-N",83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.0316941,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,83665,"CHEBI:16458///CHEBI:57778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16458///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57778","Conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",null,"C02752","http://www.genome.jp/dbget-bin/www_bget?C02752",null,null,"CPD-6862",126.0316941,"4-Hydroxy-6-methyl-2-pyrone","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3","NSYSSMYQPLSPOD-UHFFFAOYSA-N",0,1,0,54675757,"http://pubchem.ncbi.nlm.nih.gov/compound/54675757","chebi///wikidata///metacyc","4-Hydroxy-6-methyl-2-pyrone///675-10-5///2-Hydroxy-6-methyl-4H-pyran-4-one///4-Hydroxy-6-methyl-2H-pyran-2-one///4-hydroxy-6-methylpyran-2-one///Triacetate lactone///70254-61-4///Triacetic acid lactone///2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-///6-methyl-4-hydroxy-2-pyrone///6-Methyl-4-hydroxypyron-(2)///CHEMBL54907///CCRIS 3600///2-hydroxy-6-methylpyran-4-one///4-Hydroxy-6-methylpyran-4-one///CHEBI:16458///NSYSSMYQPLSPOD-UHFFFAOYSA-N///EINECS 211-619-2///NSC 34625///3,5-Dihydroxysorbic acid delta-lactone///BRN 0113815///PubChem9569///Spectrum_001904///SpecPlus_000816///Spectrum2_001978///Spectrum3_001720///Spectrum4_001907///Spectrum5_000594///4-hydroxy-6-methylpyrone///6-methyl-4-hydroxypyrone///ACMC-1BI0S///4-hydroxy-6-methyl-pyrone///4-hydroxy-6-methylpyranone///UNII-S1S883S4EE///4-hydroxy-6-methyl pyranone///BSPBio_003340///H43415_ALDRICH///KBioGR_002500///KBioSS_002438///KSC356A1J///DivK1c_006912///SCHEMBL320025///SCHEMBL918518///SPECTRUM1600759///SPBio_002135///S1S883S4EE///4-hydroxy-6-methyl pyr-2-one///4-Hydroxy-6-Methyl-a-pyrone;///6-Methyl-4-hydroxypyran-2-one///55850_FLUKA",null,349,"AN2","WaterND",-8846181.778,2509897.518,-3.524519115,0.01245014,"149.0121@2.79",0.06917295,2.79]
[149,1.7831324,2970850.75,23.33,"('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')","[(55.935379028320312, 2007.2352294921875), (56.965656280517578, 8046.498046875), (61.011543273925781, 4421.65771484375), (65.039459228515625, 11783.720703125), (71.930282592773438, 86083.75), (71.952507019042969, 1874.5677490234375), (72.9381103515625, 36733.20703125), (78.99786376953125, 2109.396240234375), (83.049995422363281, 2708.7900390625), (84.960556030273438, 342082.34375), (88.953346252441406, 9481.9072265625), (89.940689086914062, 215796.359375), (90.904273986816406, 7777.53125), (90.94110107421875, 1876.92626953125), (90.948356628417969, 17042.849609375), (97.008384704589844, 32738.759765625), (99.003868103027344, 4746.865234375), (102.97096252441406, 78903.6171875), (103.05499267578125, 7220.17822265625), (105.03382110595703, 2422.041259765625), (107.95107269287109, 307719.09375), (108.95897674560547, 1961.230712890625), (112.95635223388672, 3320.268310546875), (113.96437072753906, 8437.5458984375), (120.02422332763672, 8141.05419921875), (120.98133850097656, 29275.279296875), (121.02883911132812, 44124.16015625), (121.03771209716797, 2754.74951171875), (121.06527709960938, 4664.05419921875), (121.96669006347656, 3792.968505859375), (122.019775390625, 26803.13671875), (125.96152496337891, 323318.5), (126.96205902099609, 2516.18603515625), (128.51020812988281, 2913.218505859375), (130.00831604003906, 9109.5234375), (130.96685791015625, 337133.46875), (131.04963684082031, 19740.7578125), (131.967529296875, 3058.832275390625), (132.00387573242188, 2242.8779296875), (137.51593017578125, 2883.511474609375), (138.02621459960938, 2637.727294921875), (148.01930236816406, 16219.14453125), (148.03945922851562, 31078.556640625), (148.97746276855469, 600422.125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_IZYQYTLECIJWMX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000278639,"IZYQYTLECIJWMX-UHFFFAOYSA-N",52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.0316941,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,52808,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",{"$nulls":5},"CPD-9735",126.0316941,"2-oxohexa-4,5-cyclopropyl-5-enoate","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)","IZYQYTLECIJWMX-UHFFFAOYSA-N",0,1,0,25200910,"http://pubchem.ncbi.nlm.nih.gov/compound/25200910","metacyc","2-oxohexa-4,5-cyclopropyl-5-enoate///2-keto-4,5-cyclopropylhex-5-enoate///2-(2-methylidenecyclopropyl)-2-oxoacetate",null,882,"AN2","WaterND",637231.1426,232957.6432,2.735394872,0.033942283,"149.0121@2.30",0.126457295,2.3]
[149,8.4169213,19299002,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(50.160964965820312, 6829.216796875), (55.018711090087891, 14670.4267578125), (64.9281005859375, 7361.09716796875), (65.036331176757812, 11355.2197265625), (65.039505004882812, 227995.59375), (68.998054504394531, 6549.2255859375), (69.033905029296875, 9010.5810546875), (93.034286499023438, 98384.109375), (96.393547058105469, 7382.232421875), (98.036773681640625, 45630.57421875), (111.04441833496094, 44217.859375), (121.02890777587891, 1027265.8125), (121.039306640625, 56052.53125), (122.03211212158203, 47647.2578125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WQGWDDDVZFFDIG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.017177929,"WQGWDDDVZFFDIG-UHFFFAOYSA-N",136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.0316941,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.0316941,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,882,"AN2","WaterND",637231.1426,232957.6432,2.735394872,0.033942283,"149.0121@2.30",0.126457295,2.3]
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(121.03971099853516, 325945.8125), (122.03231811523438, 91398.875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GGNQRNBDZQJCCN-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.024844933,"GGNQRNBDZQJCCN-UHFFFAOYSA-N",34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.0316941,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,34729,"CHEBI:16971","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16971","A benzenetriol carrying hydroxy groups at positions 1, 2 and 4.","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",null,"C02814","http://www.genome.jp/dbget-bin/www_bget?C02814",null,null,"CPD-8130",126.0316941,"1,2,4-BENZENETRIOL","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H","GGNQRNBDZQJCCN-UHFFFAOYSA-N",0,1,0,10787,"http://pubchem.ncbi.nlm.nih.gov/compound/10787","chebi///wikidata///metacyc","1,2,4-BENZENETRIOL///1,2,4-Trihydroxybenzene///Benzene-1,2,4-triol///Hydroxyhydroquinone///533-73-3///Hydroxyquinol///Oxyhydroquinone///2,5-Dihydroxyphenol///4-Hydroxycatechol///1,3,4-Benzenetriol///Hydroquinone, hydroxy-///1,3,4-Trihydroxybenzene///Oxyhydrochinon///Oxyhydrochinon [German]///NSC 2818///CCRIS 2987///CHEBI:16971///GGNQRNBDZQJCCN-UHFFFAOYSA-N///EINECS 208-575-1///BRN 2042863///AI3-19361///1,4-Benzenetriol///Benzene-1,4-triol///1,4-Trihydroxybenzene///monohydroxy hydroquinone///AC1L1VXZ///WLN: QR BQ DQ///bmse000831///1,2,4-trihydroxy benzene///AC1Q78MW///ACMC-1B10C///SCHEMBL33527///2-Hydroxy-1,4-hydroquinone///2-Hydroxy-p-benzohydroquinone///KSC270C4D///UNII-173O8B04RD///173401_ALDRICH///CHEMBL3092389///CTK1H0141///NSC2818///173O8B04RD///ZINC388437///NSC-2818///ANW-31724///c0264///CT-052///ZINC00388437///AKOS015889832///AS00200///TRA0047808///AC-12373///AK164434///AN-45655///CJ-03250///KB-09993///LS-32260///OR000528///P155///SC-17701///SY004215///ZB011514///AB1008679///DB-018727///TR-018878///FT-0606254///ST51051808///8-AMINO-1-NAPHTHOL-3,6-SULPHONIC ACID///C02814///K-9683///4-06-00-07338 (Beilstein Handbook Reference)///Q-200056///2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-5-HYDROXY///InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9///HQN",null,349,"AN2","WaterND",-8846181.778,2509897.518,-3.524519115,0.01245014,"149.0121@2.79",0.06917295,2.79]
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Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.0316941,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.0316941,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,349,"AN2","WaterND",-8846181.778,2509897.518,-3.524519115,0.01245014,"149.0121@2.79",0.06917295,2.79]
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0.00054857990946]",0.000106744,"NPDACUSDTOMAMK-UHFFFAOYSA-N",82663,"CHEBI:34401","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34401",null,"C7H7Cl",{"$nulls":3},"InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",null,"C14451","http://www.genome.jp/dbget-bin/www_bget?C14451",null,null,"CPD-7697",126.0236279,"4-Chlorotoluene","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3","NPDACUSDTOMAMK-UHFFFAOYSA-N",0,1,0,7810,"http://pubchem.ncbi.nlm.nih.gov/compound/7810","chebi///metacyc","4-Chlorotoluene///1-Chloro-4-methylbenzene///106-43-4///P-CHLOROTOLUENE///p-Tolyl chloride///Benzene, 1-chloro-4-methyl-///Toluene, p-chloro-///1-Methyl-4-chlorobenzene///4-Chloro-1-methylbenzene///para-Chlorotoluene///NSC 404114///CCRIS 6000///CHEBI:34401///HSDB 1343///NPDACUSDTOMAMK-UHFFFAOYSA-N///EINECS 203-397-0///SBB040887///AI3-16045///DSSTox_CID_4814///DSSTox_RID_77540///DSSTox_GSID_24814///CAS-106-43-4///parachloro toluene///4-tolyl chloride///4-methylchlorobenzene///4-methylphenylchloride///4-methyl-chlorobenzene///4-methylphenyl chloride///PubChem19750///AC1L1PLO///AC1Q2QSP///TOLUENE,4-CHLORO///1-chloro-4-methyl-benzene///WLN: GR 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404114///CCRIS 6000///CHEBI:34401///HSDB 1343///NPDACUSDTOMAMK-UHFFFAOYSA-N///EINECS 203-397-0///SBB040887///AI3-16045///DSSTox_CID_4814///DSSTox_RID_77540///DSSTox_GSID_24814///CAS-106-43-4///parachloro toluene///4-tolyl chloride///4-methylchlorobenzene///4-methylphenylchloride///4-methyl-chlorobenzene///4-methylphenyl chloride///PubChem19750///AC1L1PLO///AC1Q2QSP///TOLUENE,4-CHLORO///1-chloro-4-methyl-benzene///WLN: GR D1///SCHEMBL12679///KSC175Q2D///47798_SUPELCO///BIDD:ER0277///UNII-Q8R236H42N///111929_ALDRICH///36697_RIEDEL///CHEMBL1797268///26550_FLUKA///36697_FLUKA///CTK0H5821///Q8R236H42N///ZINC1596323///Tox21_201408///Tox21_300346///ANW-15347",null,349,"AN2","WaterND",-8846181.778,2509897.518,-3.524519115,0.01245014,"149.0121@2.79",0.06917295,2.79]
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2069.2314453125), (148.01904296875, 16117.623046875), (148.03935241699219, 14166.330078125), (148.97749328613281, 550457.9375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HPIGCVXMBGOWTF-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.07e-05,"d":"3.07E-05"},"HPIGCVXMBGOWTF-UHFFFAOYSA-N",43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.0316941,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,43513,{"$nulls":3},"C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",{"$nulls":6},126.0316941,"ISOMALTOL","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3","HPIGCVXMBGOWTF-UHFFFAOYSA-N",0,1,0,18898,"http://pubchem.ncbi.nlm.nih.gov/compound/18898","wikidata","ISOMALTOL///3420-59-5///1-(3-Hydroxy-2-furyl)ethanone///1-(3-hydroxyfuran-2-yl)ethanone///Ethanone, 1-(3-hydroxy-2-furanyl)-///UNII-76NST80C38///iso-maltol///AC1L2D1F///SCHEMBL27812///AC1Q5G47///CTK1C3985///CTK9A5716///3-hydroxyfuran-2-yl methyl ketone///76NST80C38///Ketone, 3-hydroxy-2-furyl methyl///1-(3-Hydroxy-2-furyl)ethanone #///1-(3-hydroxyfuran-2-yl)ethan-1-one///AKOS025296178///ZINC100217569///ZINC100878831///AK321676///HE029041///HE336639///3(2H)-Furanone, 2-(1-hydroxyethylidene)-///3B1-004539///88511-92-6",null,349,"AN2","WaterND",-8846181.778,2509897.518,-3.524519115,0.01245014,"149.0121@2.79",0.06917295,2.79]
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The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.0194151,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,117219,"CHEBI:16723///CHEBI:33574","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16723///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33574","A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.///The 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase.","C5H8O3S","HMDB01553","http://www.hmdb.ca/metabolites/HMDB01553",null,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",null,"C01180","http://www.genome.jp/dbget-bin/www_bget?C01180","LMFA01060170","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA01060170","CPD-479",148.0194151,"4-Methylthio-2-oxobutanoic acid","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SXFSQZDSUWACKX-UHFFFAOYSA-N",0,1,0,473,"http://pubchem.ncbi.nlm.nih.gov/compound/473","chebi///lipidmaps///metacyc///hmdb","4-Methylthio-2-oxobutanoic acid///4-methylthio-2-oxobutanoate///2-keto-4-methylthiobutyric acid///Methylthiobutyric acid///2-oxo-4-methylthiobutanoate///KMTB///ketomethiobutyric acid///2-oxo-4-methylthiobutanoic acid///583-92-6///alpha-Oxo-gamma-methylthiobutyric acid///4-(Methylsulfanyl)-2-oxobutanoic acid///Butanoic acid, 4-(methylthio)-2-oxo-///4-methylthio-2-ketobutanoate///2-oxo-4-methylthio-butanoic acid///2-oxomethionine///alpha-Oxomethionine///alpha-Ketomethionine///KMT///2-Ketothiomethylbutyric acid///gamma-Methiol-keto-butyric acid///S-Methyl-alpha-ketobutyric acid///2-Oxo-4-thiomethylbutyric acid///4-Methylthio-2-ketobutyric acid///2-Keto-4-methylthiobutanoic acid///4-(Methylthio)-2-oxobutanoic acid///AC1Q5RHU///AC1L19BD///alpha-Keto-methiolbutyric acid///SCHEMBL126896///CHEBI:33574///CTK5A8242///HMDB01553///4-Methylthio-2-ketobutanoic acid///SXFSQZDSUWACKX-UHFFFAOYSA-N///2-oxo-4-(methylthio)butyric acid///4-(Methylthio)-2-oxobutyric acid///BDBM154571///4-Methylmercapto-2-oxobutyric acid///4-methylsulfanyl-2-oxo-butanoicacid///4-methylsulfanyl-2-oxobutanoic acid///ZINC1532883///4-(methylthio)-2-oxo-butanoic acid///AR-1I1082///Butanoic acid, 4-methylthio-2-oxo-///LMFA01060170///UNII-286060413U///4-methylsulfanyl-2-oxo-butanoic acid///AKOS006222790///Butanoic acid,4-(methylthio)-2-oxo-///Butyric acid, 4-(methylthio)-2-oxo-",null,882,"AN2","WaterND",637231.1426,232957.6432,2.735394872,0.033942283,"149.0121@2.30",0.126457295,2.3]
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[149,3.0194477,2483156.5,23.33,"('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')","[(50.635799407958984, 1400.22412109375), (56.965866088867188, 2301.358154296875), (57.198497772216797, 1498.488037109375), (65.03936767578125, 8800.912109375), (66.739723205566406, 1774.914794921875), (67.049064636230469, 1667.6710205078125), (71.930130004882812, 18962.744140625), (72.937973022460938, 12266.16796875), (73.065444946289062, 2204.6904296875), (76.944129943847656, 1573.444091796875), (78.99774169921875, 8547.380859375), (89.940681457519531, 44521.94140625), (90.948226928710938, 2069.554931640625), (91.510993957519531, 5363.19970703125), (93.034355163574219, 2645.974853515625), (97.0084228515625, 54631.37890625), (99.003929138183594, 9101.927734375), (100.51583862304688, 35621.10546875), (101.01748657226562, 2411.533203125), (105.03443145751953, 1930.0489501953125), (105.50776672363281, 11701.8173828125), (107.95104217529297, 67392.8203125), (109.52101898193359, 10290.896484375), (111.99141693115234, 3074.07958984375), (112.02349853515625, 2509.1494140625), (113.96422576904297, 9996.0048828125), (114.51321411132812, 114653.484375), (115.01483917236328, 4401.5849609375), (115.26438140869141, 1807.2672119140625), (117.01608276367188, 2691.560302734375), (120.02421569824219, 17634.31640625), (120.99674987792969, 2334.140625), (121.02902984619141, 38638.671875), (121.03791809082031, 2954.745849609375), (122.01973724365234, 36275.14453125), (123.51840209960938, 314205.375), (124.02018737792969, 31289.775390625), (125.96156311035156, 76914.6484375), (126.02106475830078, 55468.37890625), (126.52288055419922, 3730.099853515625), (128.85380554199219, 1912.2279052734375), (130.00846862792969, 18876.470703125), (130.96693420410156, 71869.5546875), (131.05056762695312, 2179.439208984375), (131.97506713867188, 2797.252685546875), (132.00418090820312, 3340.193359375), (132.5235595703125, 42671.6875), (135.02630615234375, 95705.0625), (135.52761840820312, 3685.359130859375), (138.03463745117188, 2233.19384765625), (148.01884460449219, 26016.962890625), (148.97747802734375, 123682.3359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_WQGWDDDVZFFDIG-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.8E-5,"d":"5.80E-05"},"WQGWDDDVZFFDIG-UHFFFAOYSA-N",136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.0316941,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,136231,"CHEBI:16164","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16164","A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3.","C6H6O3","HMDB13674","http://www.hmdb.ca/metabolites/HMDB13674",null,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",null,"C01108","http://www.genome.jp/dbget-bin/www_bget?C01108",null,null,"PYROGALLOL",126.0316941,"pyrogallol","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","WQGWDDDVZFFDIG-UHFFFAOYSA-N",0,1,0,1057,"http://pubchem.ncbi.nlm.nih.gov/compound/1057","chebi///wikidata///metacyc///hmdb","pyrogallol///benzene-1,2,3-triol///1,2,3-trihydroxybenzene///pyrogallic acid///87-66-1///1,2,3-benzenetriol///Fouramine Brown AP///fourrine PG///fourrine 85///Pyro///Piral///C.I. Oxidation Base 32///fouramine base ap///Benzenetriol///C.I. 76515///1,2,3-Trihydroxybenzen///Benzene, 1,2,3-trihydroxy-///2,3-Dihydroxyphenol///CI Oxidation Base 32///NSC 5035///UNII-01Y4A2QXY0///CCRIS 1940///CHEMBL307145///HSDB 794///CHEBI:16164///1,2,3-Trihydroxybenzen [Czech]///WQGWDDDVZFFDIG-UHFFFAOYSA-N///1,2,3-TRIHYDROXY-BENZENE///EINECS 201-762-9///BRN 0907431///NCGC00091507-01///CI 76515///AI3-00709///DSSTox_CID_5983///DSSTox_RID_77980///DSSTox_GSID_25983///35296-77-6///1,2,3-Trihydroxybenzen (CZECH)///2,2',2\"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]///CAS-87-66-1///GMN///PYG///Pyrogallol polymer///Pyrogallol [NF]///Pyrogallol solution///1,3-Benzenetriol///PYROP///Pyrogallol [NF X]///1,3-Trihydroxybenzen///1,3-Trihydroxybenzene",null,349,"AN2","WaterND",-8846181.778,2509897.518,-3.524519115,0.01245014,"149.0121@2.79",0.06917295,2.79]
[149,5.1944395,2376484.25,43.33,"('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', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003028869628906, 1530.635009765625), (54.226634979248047, 1393.682861328125), (55.018867492675781, 3653.244873046875), (56.965610504150391, 2073.45068359375), (61.932792663574219, 1298.149169921875), (62.037876129150391, 1491.89599609375), (65.036361694335938, 2918.84912109375), (65.039588928222656, 69950.921875), (67.935920715332031, 2684.138427734375), (71.930183410644531, 3838.663330078125), (91.054931640625, 2005.433837890625), (91.510276794433594, 2172.198486328125), (93.034309387207031, 21180.638671875), (97.008316040039062, 13194.0498046875), (98.036949157714844, 4120.12109375), (99.004005432128906, 7281.14599609375), (100.51579284667969, 25442.87890625), (104.90142059326172, 1938.00341796875), (105.03415679931641, 2964.951171875), (107.95143127441406, 2081.481689453125), (109.52094268798828, 7723.3701171875), (111.04469299316406, 9453.3564453125), (111.96858215332031, 1958.1558837890625), (114.51310729980469, 15710.177734375), (121.02903747558594, 109120.0703125), (121.03988647460938, 10342.728515625), (122.01993560791016, 14815.8916015625), (123.51834869384766, 41525.66796875), (125.96152496337891, 3664.63720703125), (126.02093505859375, 7780.62890625), (132.52339172363281, 7709.73046875), (135.02642822265625, 8727.251953125), (148.97773742675781, 3773.669921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_NOEGNKMFWQHSLB-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.008780113,"NOEGNKMFWQHSLB-UHFFFAOYSA-N",82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.0316941,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,82518,"CHEBI:412516","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:412516","A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.","C6H6O3","HMDB34355","http://www.hmdb.ca/metabolites/HMDB34355",null,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",null,"C11101","http://www.genome.jp/dbget-bin/www_bget?C11101",null,null,"CPD-11572",126.0316941,"5-HYDROXYMETHYLFURFURAL","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2","NOEGNKMFWQHSLB-UHFFFAOYSA-N",0,1,0,237332,"http://pubchem.ncbi.nlm.nih.gov/compound/237332","chebi///metacyc///hmdb","5-HYDROXYMETHYLFURFURAL///67-47-0///5-Hydroxymethyl-2-furaldehyde///5-(Hydroxymethyl)furfural///5-(hydroxymethyl)furan-2-carbaldehyde///5-(Hydroxymethyl)-2-furaldehyde///Hydroxymethylfurfural///5-(Hydroxymethyl)-2-furfural///5-Oxymethylfurfurole///5-Hydroxymethylfuraldehyde///Hydroxymethylfurfurole///5-Hydroxymethylfuran-2-aldehyde///Hydroxymethylfurfuraldehyde///Hydroxymethylfurfuralaldehyde///2-Hydroxymethyl-5-furfural///5-Hydroxymethylfurfuraldehyde///5-(Hydroxymethyl)-2-furancarbonal///5-(Hydroxymethyl)-2-furfuraldehyde///5-Hydroxymethyl-2-formylfuran///2-Furaldehyde, 5-(hydroxymethyl)-///2-Furancarboxaldehyde, 5-(hydroxymethyl)-///5-Hydroxymethyl-2-furancarboxaldehyde///HMF///5-(Hydroxymethyl)-2-furancarboxaldehyde///5-Hydroxymethyl-2-furfural///5-(Hyddroxymethyl)furfurole///5-HMF///5-HYDROXYMETHYL-FURFURAL///CHEBI:412516///5-(Hydroxymethyl)furan-2-aldehyde///5-Hydroxymethyl-2-furancarbaldehyde///NSC 40738///5-(Hydroxymethyl)furfurole///C6H6O3///CCRIS 3160///NOEGNKMFWQHSLB-UHFFFAOYSA-N///EINECS 200-654-9///MFCD00003234///5-(Hydroxymethyl)furan-2-carboxaldehyde///BRN 0110889///ST056380///DSSTox_CID_10428///DSSTox_RID_78848///DSSTox_GSID_30428///5-hydroxymethyl furfural///5-(HYDROXYMETHYL)FURFURAL,98%///CAS-67-47-0///5-formylfurfuryl alcohol///AC1L5YKE///5-hydroxy methyl furfural",null,882,"AN2","WaterND",637231.1426,232957.6432,2.735394872,0.033942283,"149.0121@2.30",0.126457295,2.3]
[149,2.0475002,2652208.75,23.33,"('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')","[(52.995021820068359, 1552.778076171875), (56.965831756591797, 7564.001953125), (57.294956207275391, 1659.6160888671875), (65.039337158203125, 8845.2197265625), (70.587677001953125, 1866.4676513671875), (71.042228698730469, 1780.37255859375), (71.930244445800781, 61441.45703125), (71.95269775390625, 3513.53125), (72.938011169433594, 22139.455078125), (78.997848510742188, 3757.249267578125), (84.960556030273438, 316110.5625), (86.039573669433594, 1877.147705078125), (88.953254699707031, 10333.04296875), (89.940643310546875, 171057.0), (90.040298461914062, 1807.0819091796875), (90.903999328613281, 9158.787109375), (90.941154479980469, 2746.22314453125), (90.948471069335938, 13206.91015625), (97.002731323242188, 2403.290771484375), (97.008445739746094, 45187.78515625), (99.003913879394531, 9586.34765625), (100.51596069335938, 2285.630126953125), (102.97093963623047, 67873.34375), (103.05492401123047, 3400.85693359375), (105.03418731689453, 7212.966796875), (107.95111083984375, 245061.734375), (108.95156860351562, 2958.036376953125), (108.9583740234375, 3442.0576171875), (111.04507446289062, 1824.2216796875), (112.75576019287109, 1636.651123046875), (112.95645141601562, 3379.59326171875), (113.964599609375, 4001.057373046875), (114.51287078857422, 4130.18896484375), (120.02426147460938, 13901.19140625), (120.98139190673828, 24355.06640625), (121.02880859375, 44724.06640625), (122.01979064941406, 36527.16015625), (123.51838684082031, 24459.578125), (124.68668365478516, 1771.355712890625), (125.51531219482422, 2448.515869140625), (125.96154022216797, 298157.5), (126.02105712890625, 2929.26806640625), (126.96162414550781, 2371.871826171875), (130.00856018066406, 13685.0849609375), (130.02833557128906, 1862.5721435546875), (130.96687316894531, 275440.96875), (131.04966735839844, 16803.419921875), (131.96830749511719, 3236.84912109375), (132.00428771972656, 9182.880859375), (132.88346862792969, 1901.5338134765625), (135.02629089355469, 11005.6572265625), (148.01858520507812, 26216.0703125), (148.03988647460938, 7716.72705078125), (148.97747802734375, 513727.65625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MFGALGYVFGDXIX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",1.71717E-4,"MFGALGYVFGDXIX-UHFFFAOYSA-N",189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.0316941,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},189875,null,null,"No description","C6H6O3",{"$nulls":3},"InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",{"$nulls":6},126.0316941,"Untitled","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3","MFGALGYVFGDXIX-UHFFFAOYSA-N",0,0,0,{"$nulls":5},349,"AN2","WaterND",-8846181.778,2509897.518,-3.524519115,0.01245014,"149.0121@2.79",0.06917295,2.79]
[149,2.921951,1415081,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.3173828125, 1341.923095703125), (59.050216674804688, 1817.63671875), (65.039520263671875, 3802.197998046875), (71.930229187011719, 20590.1875), (72.938018798828125, 11999.1162109375), (73.065757751464844, 13855.3310546875), (78.997764587402344, 8391.1904296875), (80.324058532714844, 1782.2315673828125), (88.953117370605469, 2067.223876953125), (89.940750122070312, 47606.1328125), (90.9486083984375, 3376.847900390625), (91.510490417480469, 2919.9443359375), (93.034225463867188, 4058.32470703125), (96.502716064453125, 1986.9324951171875), (97.008392333984375, 61597.796875), (97.150344848632812, 1969.4288330078125), (99.003868103027344, 9901.2294921875), (100.51583099365234, 22662.583984375), (103.31718444824219, 1905.5186767578125), (105.03414154052734, 4343.54931640625), (107.95108032226562, 77540.625), (109.52098846435547, 3612.8203125), (113.96400451660156, 4530.53271484375), (114.51318359375, 73388.9296875), (115.01474761962891, 3723.79443359375), (115.39942932128906, 1710.3017578125), (120.02426910400391, 17363.11328125), (121.02907562255859, 46331.12890625), (121.03816223144531, 2922.523193359375), (122.01994323730469, 33139.87890625), (123.51842498779297, 168684.421875), (124.02053070068359, 12377.55859375), (125.96159362792969, 83714.140625), (126.02112579345703, 34781.62890625), (130.00856018066406, 17088.189453125), (130.96694946289062, 74817.953125), (131.04922485351562, 2215.07568359375), (132.00439453125, 4076.514892578125), (132.5235595703125, 26616.921875), (135.02616882324219, 56689.76171875), (137.52882385253906, 2000.9404296875), (146.20625305175781, 1918.863037109375), (148.01889038085938, 24204.4296875), (148.03871154785156, 1892.656494140625), (148.9775390625, 140381.0625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HDJLSECJEQSPKW-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.19E-5,"d":"1.19E-05"},"HDJLSECJEQSPKW-UHFFFAOYSA-N",40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.0316941,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,40361,{"$nulls":3},"C6H6O3","HMDB29750","http://www.hmdb.ca/metabolites/HMDB29750",null,"InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",{"$nulls":6},126.0316941,"Methyl 2-furoate","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N","InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3","HDJLSECJEQSPKW-UHFFFAOYSA-N",0,1,0,11902,"http://pubchem.ncbi.nlm.nih.gov/compound/11902","hmdb","Methyl 2-furoate///Methyl furan-2-carboxylate///611-13-2///Methyl pyromucate///Methyl 2-furancarboxylate///METHYL FUROATE///2-Furancarboxylic acid, methyl ester///2-(Methoxycarbonyl)furan///Pyromucic acid methyl ester///2-FUROIC ACID, METHYL ESTER///Methyl 2-furylcarboxylate///NSC 35551///Furoic acid, methyl ester///UNII-O9A8D29YDE///2-Furoic acid methyl ester///FEMA No. 2703///CCRIS 2158///Furancarboxylic acid, methyl ester///HDJLSECJEQSPKW-UHFFFAOYSA-N///EINECS 210-254-6///furan-2-carboxylic acid methyl ester///SBB059585///BRN 0111110///AI3-23585///1334-76-5///PubChem7090///Methyl .alpha.-furoate///Furoic acid methyl ester///ACMC-1BVH2///WLN: T5OJ BVO1///AC1L1YE9///O9A8D29YDE///KSC493E6P///SCHEMBL363937///W270318_ALDRICH///furan-2-carboxylic acid methyl///129852_ALDRICH///48050_FLUKA///CTK3J3267///ZINC388192///NSC35551///2-Furancarboxylic Acid Methyl Ester///2-furan carboxylic acid methyl ester///ANW-75614///MFCD00003236///NSC-35551///STK397389///ZINC00388192///AKOS000120062///CS11606///LS-2926///MCULE-5445948487///RL04304///RP19666///TRA0032626///TRA0065124///VZ32543///AJ-20482///AK-73007///AN-21620///BC218745///BR-73007///HE000442///KB-86363///M650///ZB011347///Furan-.alpha.-carboxylic acid methyl ester///DB-003714///KB-114546///ST2413494///TR-021059///AM20100488///F0075///FT-0612467///ST50715784///M-6041///5-18-06-00103 (Beilstein Handbook Reference)///I14-1083///Q-100703///T6992931///I14-13671///I14-21911///I14-23319///UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N",null,882,"AN2","WaterND",637231.1426,232957.6432,2.735394872,0.033942283,"149.0121@2.30",0.126457295,2.3]
[149,4.4074418,1068849.75,23.33,"('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')","[(50.367324829101562, 1239.4522705078125), (53.471237182617188, 1276.7218017578125), (57.560882568359375, 1429.3631591796875), (58.062870025634766, 1656.3372802734375), (61.984542846679688, 1413.1953125), (63.126480102539062, 1370.9039306640625), (65.039321899414062, 7418.18994140625), (67.549842834472656, 1429.6759033203125), (67.935768127441406, 2682.545654296875), (71.930130004882812, 2081.1767578125), (82.467903137207031, 1712.3245849609375), (89.940635681152344, 2612.933837890625), (96.50146484375, 1645.440185546875), (97.008323669433594, 22651.908203125), (98.036895751953125, 2481.06591796875), (99.003684997558594, 1955.0325927734375), (100.51566314697266, 7691.34375), (105.03398895263672, 6983.1669921875), (107.95098114013672, 9303.19140625), (114.51322937011719, 20291.513671875), (115.01502990722656, 2331.115966796875), (120.02400970458984, 7256.80322265625), (121.02899169921875, 33020.8046875), (122.019775390625, 17208.498046875), (123.51840972900391, 55361.10546875), (125.96138763427734, 9231.6005859375), (126.02110290527344, 13874.7958984375), (130.00830078125, 3308.86328125), (130.96675109863281, 10017.4580078125), (132.00369262695312, 2075.832763671875), (132.52362060546875, 7861.91259765625), (135.02639770507812, 16641.224609375), (140.95164489746094, 2505.22607421875), (141.717529296875, 1785.180908203125), (148.01898193359375, 9535.1025390625), (148.03935241699219, 2043.591796875), (148.97735595703125, 17129.037109375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KBPBOWBQRUXMFV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.021582557,"KBPBOWBQRUXMFV-UHFFFAOYSA-N",59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.0251692,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,59822,{"$nulls":3},"C5H6N2S","HMDB33152","http://www.hmdb.ca/metabolites/HMDB33152",null,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",{"$nulls":6},126.0251692,"2-(Methylthio)pyrazine","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N","InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","KBPBOWBQRUXMFV-UHFFFAOYSA-N",0,1,0,519907,"http://pubchem.ncbi.nlm.nih.gov/compound/519907","hmdb","2-(Methylthio)pyrazine///2-Methylthiopyrazine///21948-70-9///Pyrazine, (methylthio)-///Methyl pyrazinyl sulfide///2-(Methylsulfanyl)pyrazine///(Methylthio)pyrazine///2-methylsulfanylpyrazine///Pyrazinyl methyl sulfide///2-Methylsulfanyl-pyrazine///Pyrazine, 2-(methylthio)-///UNII-R1C97E3A4F///KBPBOWBQRUXMFV-UHFFFAOYSA-N///ST51016189///ZINC00156980///2-methylthio pyrazine///PubChem8604///pyrazinylmethyl sulfide///AC1LATAZ///ACMC-1CBWJ///2-(methylmercapto)pyrazine///DSSTox_CID_27491///DSSTox_RID_82379///DSSTox_GSID_47491///KSC497E2P///CHEMBL94743///W323101_ALDRICH///R1C97E3A4F///SCHEMBL1617422///Jsp004457///CTK3J7227///ZINC156980///ACT01756///Tox21_302534///ANW-24636///CM0172///AKOS006221647///AM84779///MCULE-8176474573///TRA-0183728///NCGC00256645-01///AJ-13930///AK-41535///AN-17895///BR-41535///CJ-01567///HE000458///KB-66992///L313///ZB006497///CAS-21948-70-9///DB-045731///ST2404506///TR-010293///FT-0608839///M1821///S-1938///A815774///I09-0076///Q-100274",null,349,"AN2","WaterND",-8846181.778,2509897.518,-3.524519115,0.01245014,"149.0121@2.79",0.06917295,2.79]
[149,8.4526643,3539622,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(51.952358245849609, 1543.8878173828125), (55.018852233886719, 1474.474853515625), (64.928047180175781, 3031.858154296875), (65.039573669433594, 26219.798828125), (71.934371948242188, 1629.1715087890625), (81.070930480957031, 2532.0234375), (91.054801940917969, 1676.7120361328125), (92.132888793945312, 2598.444091796875), (93.034164428710938, 11860.013671875), (93.070526123046875, 9492.6474609375), (98.036537170410156, 3341.963623046875), (107.0860595703125, 7704.78759765625), (111.04444122314453, 7330.4755859375), (121.02902221679688, 125830.5703125), (121.03932952880859, 9635.3388671875), (121.10147094726562, 3654.24072265625), (122.03184509277344, 3557.9267578125), (123.96483612060547, 8508.572265625), (124.96841430664062, 4015.443359375), (126.43962097167969, 1739.244384765625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RIYPSXBGLXRZNJ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000415016,"RIYPSXBGLXRZNJ-UHFFFAOYSA-N",107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.0245943,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,107039,{"$nulls":3},"C3H8FO2P",{"$nulls":3},"InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",{"$nulls":6},126.0245943,"Ethyl methylphosphonofluoridate","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N","InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3","RIYPSXBGLXRZNJ-UHFFFAOYSA-N",0,1,0,160541,"http://pubchem.ncbi.nlm.nih.gov/compound/160541","wikidata","Ethyl methylphosphonofluoridate///Phoshonofluoridic acid, methyl-, ethyl ester///673-97-2///AC1L4NSX///AC1Q4OW0///Ethyl methyl phosphonofluoridate///SCHEMBL4811097///Methylethoxyfluorophosphine oxide///o-ethyl methylphosphonofluoridate///CTK5C6119///Ethyl methylphosphonofluoridoate #///RIYPSXBGLXRZNJ-UHFFFAOYSA-N///AR-1I9803///AR-1I9804///1-[fluoro(methyl)phosphoryl]oxyethane///AKOS006275979///OR325060///Phosphonofluoridic acid, methyl-, ethyl ester///Phosphonofluoridicacid, P-methyl-, ethyl ester///METHYLPHOSPHONIC ACID ETHYL ESTER FLUORIDE///Phosphonofluoridic acid, P-methyl-, ethyl ester///Methylphoshonic acid, fluoroanhydride-, ethyl ester",null,882,"AN2","WaterND",637231.1426,232957.6432,2.735394872,0.033942283,"149.0121@2.30",0.126457295,2.3]
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acid","InChI=1S/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h14-15,17,20H,2-13H2,1H3,(H,21,22)","YTQIAEGEKPKZHB-UHFFFAOYSA-N","InChI=1S/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h14-15,17,20H,2-13H2,1H3,(H,21,22)/b15-14+","YTQIAEGEKPKZHB-CCEZHUSRSA-N",0,1,0,5282968,"http://pubchem.ncbi.nlm.nih.gov/compound/5282968","lipidmaps","9-hydroxy-12-oxo-10-octadecenoic acid///AC1NR181///SCHEMBL5808249///LMFA02000171///LP032270///(E)-9-hydroxy-12-oxooctadec-10-enoic acid///(10E)-9-Hydroxy-12-oxo-10-octadecenoic acid///(10E)-9-HYDROXY-12-OXOOCTADEC-10-ENOIC ACID",null,150433,{"$nulls":3},"C18H32O4",{"$nulls":3},"InChI=1S/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h14-15,17,20H,2-13H2,1H3,(H,21,22)/b15-14+","YTQIAEGEKPKZHB-CCEZHUSRSA-N",{"$nulls":3},"LMFA02000171","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02000171",null,312.2300595,"9-hydroxy-12-oxo-10-octadecenoic 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3373.843994140625), (249.22091674804688, 43342.8359375), (259.20733642578125, 33314.33203125), (271.7193603515625, 3587.468994140625), (277.21624755859375, 238456.703125), (278.22021484375, 27333.716796875), (295.22689819335938, 241999.21875), (296.23068237304688, 34210.13671875), (312.32562255859375, 71695.53125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RGJSGXNKRWWCOQ-WXGDJGGUSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.02985859,"RGJSGXNKRWWCOQ-WXGDJGGUSA-N",106450,{"$nulls":3},"C18H32O4",{"$nulls":3},"InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6+,14-11+","RGJSGXNKRWWCOQ-WXGDJGGUSA-N",{"$nulls":3},"LMFA02000103","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02000103",null,312.2300595,"8-hydroperoxy-9,12-octadecadienoic Acid","InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)","RGJSGXNKRWWCOQ-UHFFFAOYSA-N","InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6+,14-11+","RGJSGXNKRWWCOQ-WXGDJGGUSA-N",0,1,0,5282859,"http://pubchem.ncbi.nlm.nih.gov/compound/5282859","lipidmaps","8-hydroperoxy-9,12-octadecadienoic Acid///AC1NR0YZ///LMFA02000103///(9E,12E)-8-hydroperoxyoctadeca-9,12-dienoic acid",null,106450,{"$nulls":3},"C18H32O4",{"$nulls":3},"InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6+,14-11+","RGJSGXNKRWWCOQ-WXGDJGGUSA-N",{"$nulls":3},"LMFA02000103","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02000103",null,312.2300595,"8-hydroperoxy-9,12-octadecadienoic Acid","InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)","RGJSGXNKRWWCOQ-UHFFFAOYSA-N","InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6+,14-11+","RGJSGXNKRWWCOQ-WXGDJGGUSA-N",0,1,0,5282859,"http://pubchem.ncbi.nlm.nih.gov/compound/5282859","lipidmaps","8-hydroperoxy-9,12-octadecadienoic Acid///AC1NR0YZ///LMFA02000103///(9E,12E)-8-hydroperoxyoctadeca-9,12-dienoic acid",null,4723,"AN2","WaterND",-15564.41895,3544.666443,-4.39094036,0.004613292,"313.2391@5.34",0.03817166,5.34]
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major species at pH 7.3.///An HPODE (hydroperoxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z  geometry, respectively) and the hydroperoxy group is at position 13.","C18H32O4",{"$nulls":3},"InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+","JDSRHVWSAMTSSN-BSZOFBHHSA-N",{"$nulls":6},312.2300595,"13-Hpod","InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)","JDSRHVWSAMTSSN-UHFFFAOYSA-N","InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+","JDSRHVWSAMTSSN-BSZOFBHHSA-N",0,1,0,6437847,"http://pubchem.ncbi.nlm.nih.gov/compound/6437847","chebi","13-Hpod///13-Hydroperoxy-9,11-octadecadienoic acid///(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoic acid///23017-93-8///AC1O5OIL///SCHEMBL7213339///CHEBI:91272///13-hydroperoxy-(9Z,11E)-octadecadienoic acid///13-Hydroperoxyoctadeca-cis-9,trans-11-dienoic acid///9,11-Octadecadienoic acid, 13-hydroperoxy-, (9E,11Z)-",null,53751,"CHEBI:90823///CHEBI:91272","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90823///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91272","A hydroperoxy fatty acid anion that is the conjugate base of 13-HPODE arising from deprotonation of the carboxylic acid function; major species at pH 7.3.///An HPODE (hydroperoxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z  geometry, respectively) and the hydroperoxy group is at position 13.","C18H32O4",{"$nulls":3},"InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+","JDSRHVWSAMTSSN-BSZOFBHHSA-N",{"$nulls":6},312.2300595,"13-Hpod","InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)","JDSRHVWSAMTSSN-UHFFFAOYSA-N","InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+","JDSRHVWSAMTSSN-BSZOFBHHSA-N",0,1,0,6437847,"http://pubchem.ncbi.nlm.nih.gov/compound/6437847","chebi","13-Hpod///13-Hydroperoxy-9,11-octadecadienoic acid///(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoic acid///23017-93-8///AC1O5OIL///SCHEMBL7213339///CHEBI:91272///13-hydroperoxy-(9Z,11E)-octadecadienoic acid///13-Hydroperoxyoctadeca-cis-9,trans-11-dienoic acid///9,11-Octadecadienoic acid, 13-hydroperoxy-, (9E,11Z)-",null,4723,"AN2","WaterND",-15564.41895,3544.666443,-4.39094036,0.004613292,"313.2391@5.34",0.03817166,5.34]
[313,6.4580715,2397233.5,23.33,"('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')","[(57.070732116699219, 4058.451416015625), (57.737384796142578, 2057.660400390625), (59.357646942138672, 1934.0863037109375), (65.892951965332031, 1962.9168701171875), (67.05517578125, 3140.665283203125), (67.194244384765625, 2043.2901611328125), (69.070793151855469, 2438.8271484375), (71.086585998535156, 3233.697265625), (81.070579528808594, 2869.931396484375), (91.055046081542969, 150436.84375), (94.664497375488281, 2976.328369140625), (99.619544982910156, 2504.42431640625), (147.97756958007812, 2226.41650390625), (149.01278686523438, 3987.11376953125), (149.02394104003906, 68583.6015625), (164.47538757324219, 2789.38427734375), (213.12637329101562, 2449.959716796875), (279.23208618164062, 2138.65576171875), (312.2032470703125, 2867.5126953125), (312.327880859375, 4972.4931640625), (312.36383056640625, 11112.7470703125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PLWDMWAXENHPLY-PDBSFCERSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.00477283,"PLWDMWAXENHPLY-PDBSFCERSA-N",94596,"CHEBI:57467///CHEBI:15657","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57467///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15657","Conjugate base of (11S)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function.///The 11-hydroperoxy derivative of linoleic acid having (S)-configuration.","C18H32O4",{"$nulls":3},"InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1","PLWDMWAXENHPLY-PDBSFCERSA-N",null,"C07338","http://www.genome.jp/dbget-bin/www_bget?C07338","LMFA02000115","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02000115",null,312.2300595,"11S-HpODE","InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)","PLWDMWAXENHPLY-UHFFFAOYSA-N","InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1","PLWDMWAXENHPLY-PDBSFCERSA-N",0,1,0,5281026,"http://pubchem.ncbi.nlm.nih.gov/compound/5281026","chebi///lipidmaps","11S-HpODE///11-HpODE///(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid///11S-hydroperoxy-9Z,12Z-octadecadienoic acid///(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid///(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate///AC1NQXWW///C07338///CHEBI:15657///(S)-11-Hydroperoxylinoleic acid///LMFA02000115",null,94596,"CHEBI:57467///CHEBI:15657","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57467///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15657","Conjugate base of (11S)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function.///The 11-hydroperoxy derivative of linoleic acid having (S)-configuration.","C18H32O4",{"$nulls":3},"InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1","PLWDMWAXENHPLY-PDBSFCERSA-N",null,"C07338","http://www.genome.jp/dbget-bin/www_bget?C07338","LMFA02000115","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02000115",null,312.2300595,"11S-HpODE","InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)","PLWDMWAXENHPLY-UHFFFAOYSA-N","InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1","PLWDMWAXENHPLY-PDBSFCERSA-N",0,1,0,5281026,"http://pubchem.ncbi.nlm.nih.gov/compound/5281026","chebi///lipidmaps","11S-HpODE///11-HpODE///(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid///11S-hydroperoxy-9Z,12Z-octadecadienoic acid///(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid///(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate///AC1NQXWW///C07338///CHEBI:15657///(S)-11-Hydroperoxylinoleic acid///LMFA02000115",null,4723,"AN2","WaterND",-15564.41895,3544.666443,-4.39094036,0.004613292,"313.2391@5.34",0.03817166,5.34]
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acid///9,10-dihydroxy-12,15-octadecadienoic acid///a-9,10-DiHODE///9,10-DiHODE///HMDB10221///LMFA02000045///9,10-dihydroxy-12,15-octadecadienoate///9,10-dihydroxy-12Z,15Z- octadecadienoate///9,10-dihydroxy-12Z,15Z- octadecadienoic acid///(+/-)-9,10-dihydroxy-12Z,15Z-octadecadienoate///(12Z,15Z)-9,10-Dihydroxy-12,15-octadecadienoic acid",null,102371,"CHEBI:88440","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88440",null,"C18H32O4","HMDB10221","http://www.hmdb.ca/metabolites/HMDB10221",null,"InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,16-17,19-20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)/b4-3-,10-7-","QRHSEDZBZMZPOA-ZJSQCTGTSA-N",{"$nulls":3},"LMFA02000045","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02000045","CPD-13094",312.2300595,"alpha-9,10-DiHODE","InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,16-17,19-20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)","QRHSEDZBZMZPOA-UHFFFAOYSA-N","InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,16-17,19-20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)/b4-3-,10-7-","QRHSEDZBZMZPOA-ZJSQCTGTSA-N",0,1,0,16061066,"http://pubchem.ncbi.nlm.nih.gov/compound/16061066","chebi///lipidmaps///metacyc///hmdb","alpha-9,10-DiHODE///(+/-)-9,10-dihydroxy-12Z,15Z-octadecadienoic acid///9,10-dihydroxy-12,15-octadecadienoic acid///a-9,10-DiHODE///9,10-DiHODE///HMDB10221///LMFA02000045///9,10-dihydroxy-12,15-octadecadienoate///9,10-dihydroxy-12Z,15Z- octadecadienoate///9,10-dihydroxy-12Z,15Z- octadecadienoic acid///(+/-)-9,10-dihydroxy-12Z,15Z-octadecadienoate///(12Z,15Z)-9,10-Dihydroxy-12,15-octadecadienoic acid",null,4723,"AN2","WaterND",-15564.41895,3544.666443,-4.39094036,0.004613292,"313.2391@5.34",0.03817166,5.34]
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[313,6.457816,4851844,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(57.070854187011719, 3769.0234375), (65.039398193359375, 3218.191162109375), (67.055099487304688, 2724.721923828125), (69.070854187011719, 3014.494873046875), (81.070701599121094, 3684.467529296875), (82.294914245605469, 2412.9091796875), (84.9603271484375, 8801.9189453125), (86.232261657714844, 1900.3653564453125), (91.055084228515625, 144081.375), (92.058517456054688, 3152.642578125), (94.682891845703125, 2143.73583984375), (95.086448669433594, 2728.690185546875), (117.64644622802734, 2364.560546875), (129.05250549316406, 2003.3475341796875), (148.15873718261719, 2217.129150390625), (149.02400207519531, 42807.1640625), (163.55705261230469, 2275.3486328125), (207.81353759765625, 2804.298095703125), (248.89984130859375, 2288.68408203125), (312.36349487304688, 2363.601806640625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RGJSGXNKRWWCOQ-QMEIEYGNSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",3.141909E-3,"RGJSGXNKRWWCOQ-QMEIEYGNSA-N",106458,"CHEBI:58659///CHEBI:34485","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58659///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34485","The 8(R)-isomer of HPODE.///A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 8(R)-HPODE. The major species at pH 7.3.","C18H32O4","HMDB04706","http://www.hmdb.ca/metabolites/HMDB04706",null,"InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6-,14-11-/t17-/m0/s1","RGJSGXNKRWWCOQ-QMEIEYGNSA-N",null,"C14831","http://www.genome.jp/dbget-bin/www_bget?C14831","LMFA02000113","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02000113","CPD-13762",312.2300595,"8-Hpode","InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)","RGJSGXNKRWWCOQ-UHFFFAOYSA-N","InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6-,14-11-/t17-/m0/s1","RGJSGXNKRWWCOQ-QMEIEYGNSA-N",0,1,0,6438758,"http://pubchem.ncbi.nlm.nih.gov/compound/6438758","chebi///lipidmaps///metacyc///hmdb","8-Hpode///8(R)-HPODE///8-Hydroperoxylinoleic acid///8R-HpODE///(9Z,12Z)-(8R)-8-Hydroperoxyoctadeca-9,12-dienoic acid///8R-hydroperoxy-9Z,12Z-octadecadienoic acid///(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoic acid///(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoate///143343-95-7///AC1O5QAD///8(R)-Hydroperoxylinoleic acid///CHEBI:34485///HMDB04706///(8R)-8-hydroperoxylinoleic acid///LMFA02000113///8R-hydroperoxy-9Z,12Z-octadecadienoate///LP029080///C14831///(R-(Z,Z))-8-hydroperoxy-9,12-Octadecadienoate///(R-(Z,Z))-8-hydroperoxy-9,12-Octadecadienoic acid///(9Z,12Z)-(8R)-8-Hydroperoxyoctadeca-9,12-dienoate///9,12-Octadecadienoic acid, 8-hydroperoxy-, (R-(Z,Z))-",null,106458,"CHEBI:58659///CHEBI:34485","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58659///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34485","The 8(R)-isomer of HPODE.///A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 8(R)-HPODE. The major species at pH 7.3.","C18H32O4","HMDB04706","http://www.hmdb.ca/metabolites/HMDB04706",null,"InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6-,14-11-/t17-/m0/s1","RGJSGXNKRWWCOQ-QMEIEYGNSA-N",null,"C14831","http://www.genome.jp/dbget-bin/www_bget?C14831","LMFA02000113","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02000113","CPD-13762",312.2300595,"8-Hpode","InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)","RGJSGXNKRWWCOQ-UHFFFAOYSA-N","InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6-,14-11-/t17-/m0/s1","RGJSGXNKRWWCOQ-QMEIEYGNSA-N",0,1,0,6438758,"http://pubchem.ncbi.nlm.nih.gov/compound/6438758","chebi///lipidmaps///metacyc///hmdb","8-Hpode///8(R)-HPODE///8-Hydroperoxylinoleic acid///8R-HpODE///(9Z,12Z)-(8R)-8-Hydroperoxyoctadeca-9,12-dienoic acid///8R-hydroperoxy-9Z,12Z-octadecadienoic acid///(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoic acid///(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoate///143343-95-7///AC1O5QAD///8(R)-Hydroperoxylinoleic acid///CHEBI:34485///HMDB04706///(8R)-8-hydroperoxylinoleic acid///LMFA02000113///8R-hydroperoxy-9Z,12Z-octadecadienoate///LP029080///C14831///(R-(Z,Z))-8-hydroperoxy-9,12-Octadecadienoate///(R-(Z,Z))-8-hydroperoxy-9,12-Octadecadienoic acid///(9Z,12Z)-(8R)-8-Hydroperoxyoctadeca-9,12-dienoate///9,12-Octadecadienoic acid, 8-hydroperoxy-, (R-(Z,Z))-",null,4723,"AN2","WaterND",-15564.41895,3544.666443,-4.39094036,0.004613292,"313.2391@5.34",0.03817166,5.34]
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acid","InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16,19H,2-7,9-10,12-15H2,1H3,(H,21,22)","FRHVCDKYCGTKJM-UHFFFAOYSA-N","InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16,19H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8+","FRHVCDKYCGTKJM-DHZHZOJOSA-N",0,1,0,5283010,"http://pubchem.ncbi.nlm.nih.gov/compound/5283010","lipidmaps","12-oxo-13-hydroxy-9-octadecenoic acid///AC1NR1BJ///LMFA02000250///(E)-13-hydroxy-12-oxooctadec-9-enoic acid",null,31105,{"$nulls":3},"C18H32O4",{"$nulls":3},"InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16,19H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8+","FRHVCDKYCGTKJM-DHZHZOJOSA-N",{"$nulls":3},"LMFA02000250","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA02000250",null,312.2300595,"12-oxo-13-hydroxy-9-octadecenoic acid","InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16,19H,2-7,9-10,12-15H2,1H3,(H,21,22)","FRHVCDKYCGTKJM-UHFFFAOYSA-N","InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16,19H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8+","FRHVCDKYCGTKJM-DHZHZOJOSA-N",0,1,0,5283010,"http://pubchem.ncbi.nlm.nih.gov/compound/5283010","lipidmaps","12-oxo-13-hydroxy-9-octadecenoic acid///AC1NR1BJ///LMFA02000250///(E)-13-hydroxy-12-oxooctadec-9-enoic acid",null,4723,"AN2","WaterND",-15564.41895,3544.666443,-4.39094036,0.004613292,"313.2391@5.34",0.03817166,5.34]
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description","C14H16O5",{"$nulls":3},"InChI=1S/C14H16O5/c1-4-5-6-7-9(15)10-11(16)8(2)12(17)14(3,19)13(10)18/h4-7,15,17,19H,1-3H3/b5-4+,7-6+,10-9+/t14-/m1/s1","REQRRQKXUWRLQY-KGAWMYLDSA-N",{"$nulls":6},264.0997736,"Untitled","InChI=1S/C14H16O5/c1-4-5-6-7-9(15)10-11(16)8(2)12(17)14(3,19)13(10)18/h4-7,15,17,19H,1-3H3","REQRRQKXUWRLQY-UHFFFAOYSA-N","InChI=1S/C14H16O5/c1-4-5-6-7-9(15)10-11(16)8(2)12(17)14(3,19)13(10)18/h4-7,15,17,19H,1-3H3/b5-4+,7-6+,10-9+/t14-/m1/s1","REQRRQKXUWRLQY-KGAWMYLDSA-N",0,0,0,{"$nulls":5},5620,"AN2","WaterND",-45978.61963,18576.99901,-2.47502945,0.04812844,"287.0933@3.20",0.158235538,3.2]
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methanesulfonate///(S)-2-Ethoxy-2,3-dihydro-3,3-dimethyl-5-benzofuranol methanesulfonate///[(2S)-2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl] methanesulfonate",null,50567,"CHEBI:83769","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83769","The (S)-enantiomer of  2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate.","C13H18O5S",{"$nulls":3},"InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3/t12-/m0/s1","IRCMYGHHKLLGHV-LBPRGKRZSA-N",{"$nulls":6},286.0874947,"AC1OM351","InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3","IRCMYGHHKLLGHV-UHFFFAOYSA-N","InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3/t12-/m0/s1","IRCMYGHHKLLGHV-LBPRGKRZSA-N",0,1,0,7439657,"http://pubchem.ncbi.nlm.nih.gov/compound/7439657","chebi","AC1OM351///SCHEMBL5475440///CHEBI:83769///ZINC4978432///ZINC04978432///UNII-3051U1Z8KV component IRCMYGHHKLLGHV-LBPRGKRZSA-N///(2S)-2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate///(S)-2-Ethoxy-2,3-dihydro-3,3-dimethyl-5-benzofuranol methanesulfonate///[(2S)-2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl] methanesulfonate",null,5620,"AN2","WaterND",-45978.61963,18576.99901,-2.47502945,0.04812844,"287.0933@3.20",0.158235538,3.2]
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0.00054857990946]",{"v":1.06E-6,"d":"1.06E-06"},"WQCJOKYOIJVEFN-UHFFFAOYSA-N",136202,{"$nulls":3},"C16H14O5","HMDB31620","http://www.hmdb.ca/metabolites/HMDB31620",null,"InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3","WQCJOKYOIJVEFN-UHFFFAOYSA-N",{"$nulls":3},"LMPK12050462","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050462",null,286.0841235,"Vestitone","InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3","WQCJOKYOIJVEFN-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3","WQCJOKYOIJVEFN-UHFFFAOYSA-N",0,1,0,171769,"http://pubchem.ncbi.nlm.nih.gov/compound/171769","lipidmaps///hmdb","Vestitone///66211-83-4///(3R,3S)-vestitone///AC1L585J///CHEMBL1087009///LMPK12050462///HE376776///7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one///7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-",null,136202,{"$nulls":3},"C16H14O5","HMDB31620","http://www.hmdb.ca/metabolites/HMDB31620",null,"InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3","WQCJOKYOIJVEFN-UHFFFAOYSA-N",{"$nulls":3},"LMPK12050462","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12050462",null,286.0841235,"Vestitone","InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3","WQCJOKYOIJVEFN-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3","WQCJOKYOIJVEFN-UHFFFAOYSA-N",0,1,0,171769,"http://pubchem.ncbi.nlm.nih.gov/compound/171769","lipidmaps///hmdb","Vestitone///66211-83-4///(3R,3S)-vestitone///AC1L585J///CHEMBL1087009///LMPK12050462///HE376776///7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one///7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one///4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-",null,5620,"AN2","WaterND",-45978.61963,18576.99901,-2.47502945,0.04812844,"287.0933@3.20",0.158235538,3.2]
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(273.09860229492188, 3727.87451171875), (286.21234130859375, 5735.419921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QTAGQHZOLRFCBU-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.003356035,"QTAGQHZOLRFCBU-UHFFFAOYSA-N",102924,{"$nulls":3},"C16H14O5","HMDB30622","http://www.hmdb.ca/metabolites/HMDB30622",null,"InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3","QTAGQHZOLRFCBU-UHFFFAOYSA-N",{"$nulls":6},286.0841235,"Oxypeucedanin","InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3","QTAGQHZOLRFCBU-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3","QTAGQHZOLRFCBU-UHFFFAOYSA-N",0,1,0,160544,"http://pubchem.ncbi.nlm.nih.gov/compound/160544","hmdb","Oxypeucedanin///(RS)-Oxypeucedanin///5-Epoxyisopentenyloxypsoralene///4-(3,3-Dimethyl-oxiranylmethoxy)-furo[3,2-g]chromen-7-one///4-[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one///Oxypeucadanin///4-((3,3-Dimethyloxiran-2-yl)methoxy)-7H-furo[3,2-g]chromen-7-one///4-[(3,3-dimethyloxiran-2-yl)methoxy]-7H-furo[3,2-g]chromen-7-one///(R)-Oxypeucedanin///28919-33-7///(+-)-Oxypeucedanin///AC1L4NT6///AC1Q69MU///MLS000856077///CHEMBL1510267///CTK5D8592///7H-Furo[3,2-g][1]benzopyran-7-one, 4-((3,3-dimethyloxiranyl)methoxy)-, (S-)-///QTAGQHZOLRFCBU-UHFFFAOYSA-N///HMS2676A10///AR-1F6014///AR-1F6015///AKOS000276826///NCGC00245178-01///AN-47427///BAS 00704754///PL000476///PL068499///SMR000282822///FT-0689396///AB00580068-06///5-[(3,3-dimethyloxiran-2-yl)methoxy]-2H-furo[3,2-g]chromen-2-one///7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,3-dimethyloxiranyl)methoxy)-///7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3,3-dimethyl-2-oxiranyl)methoxy]-///7H-Furo[3,2-g][1]benzopyran-7-one,4-[(3,3-dimethyl-2-oxiranyl)methoxy]-///16431-55-3",null,102924,{"$nulls":3},"C16H14O5","HMDB30622","http://www.hmdb.ca/metabolites/HMDB30622",null,"InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3","QTAGQHZOLRFCBU-UHFFFAOYSA-N",{"$nulls":6},286.0841235,"Oxypeucedanin","InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3","QTAGQHZOLRFCBU-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3","QTAGQHZOLRFCBU-UHFFFAOYSA-N",0,1,0,160544,"http://pubchem.ncbi.nlm.nih.gov/compound/160544","hmdb","Oxypeucedanin///(RS)-Oxypeucedanin///5-Epoxyisopentenyloxypsoralene///4-(3,3-Dimethyl-oxiranylmethoxy)-furo[3,2-g]chromen-7-one///4-[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one///Oxypeucadanin///4-((3,3-Dimethyloxiran-2-yl)methoxy)-7H-furo[3,2-g]chromen-7-one///4-[(3,3-dimethyloxiran-2-yl)methoxy]-7H-furo[3,2-g]chromen-7-one///(R)-Oxypeucedanin///28919-33-7///(+-)-Oxypeucedanin///AC1L4NT6///AC1Q69MU///MLS000856077///CHEMBL1510267///CTK5D8592///7H-Furo[3,2-g][1]benzopyran-7-one, 4-((3,3-dimethyloxiranyl)methoxy)-, (S-)-///QTAGQHZOLRFCBU-UHFFFAOYSA-N///HMS2676A10///AR-1F6014///AR-1F6015///AKOS000276826///NCGC00245178-01///AN-47427///BAS 00704754///PL000476///PL068499///SMR000282822///FT-0689396///AB00580068-06///5-[(3,3-dimethyloxiran-2-yl)methoxy]-2H-furo[3,2-g]chromen-2-one///7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,3-dimethyloxiranyl)methoxy)-///7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3,3-dimethyl-2-oxiranyl)methoxy]-///7H-Furo[3,2-g][1]benzopyran-7-one,4-[(3,3-dimethyl-2-oxiranyl)methoxy]-///16431-55-3",null,5620,"AN2","WaterND",-45978.61963,18576.99901,-2.47502945,0.04812844,"287.0933@3.20",0.158235538,3.2]
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0.00054857990946]",0.00160492,"HTDOJXWQGHYADR-UHFFFAOYSA-N",44451,"CHEBI:105103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:105103",null,"C14H11N3OS",{"$nulls":3},"InChI=1S/C14H11N3OS/c18-14-10-5-1-2-6-11(10)16-12(17-14)9-19-13-7-3-4-8-15-13/h1-8H,9H2,(H,16,17,18)","HTDOJXWQGHYADR-UHFFFAOYSA-N",{"$nulls":6},269.062283,"AC1MD0KQ","InChI=1S/C14H11N3OS/c18-14-10-5-1-2-6-11(10)16-12(17-14)9-19-13-7-3-4-8-15-13/h1-8H,9H2,(H,16,17,18)","HTDOJXWQGHYADR-UHFFFAOYSA-N","InChI=1S/C14H11N3OS/c18-14-10-5-1-2-6-11(10)16-12(17-14)9-19-13-7-3-4-8-15-13/h1-8H,9H2,(H,16,17,18)","HTDOJXWQGHYADR-UHFFFAOYSA-N",0,1,0,2803827,"http://pubchem.ncbi.nlm.nih.gov/compound/2803827","chebi","AC1MD0KQ///Maybridge3_000727///Oprea1_053809///MLS000685004///CHEMBL1378790///STOCK6S-27979///CTK8A0766///HMS1433B01///HMS2616H20///CCG-47812///STK263127///STK856072///ZINC18244510///AKOS001365639///AKOS002315939///AKOS005631775///CD03537///MCULE-5374117564///IDI1_012114///SMR000324959///2-[(2-pyridylthio)methyl]quinazolin-4-ol///ST50762517///2-(2-pyridylthiomethyl)hydroquinazolin-4-one///2-[(pyridin-2-ylsulfanyl)methyl]quinazolin-4-ol///2-(pyridin-2-ylsulfanylmethyl)-1H-quinazolin-4-one///SR-01000637405-1///T5826578///4-HYDROXY-2-(2-PYRIDYLTHIOMETHYL)QUINAZOLINE///2-[(pyridin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one///F2551-0023",null,44451,"CHEBI:105103","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:105103",null,"C14H11N3OS",{"$nulls":3},"InChI=1S/C14H11N3OS/c18-14-10-5-1-2-6-11(10)16-12(17-14)9-19-13-7-3-4-8-15-13/h1-8H,9H2,(H,16,17,18)","HTDOJXWQGHYADR-UHFFFAOYSA-N",{"$nulls":6},269.062283,"AC1MD0KQ","InChI=1S/C14H11N3OS/c18-14-10-5-1-2-6-11(10)16-12(17-14)9-19-13-7-3-4-8-15-13/h1-8H,9H2,(H,16,17,18)","HTDOJXWQGHYADR-UHFFFAOYSA-N","InChI=1S/C14H11N3OS/c18-14-10-5-1-2-6-11(10)16-12(17-14)9-19-13-7-3-4-8-15-13/h1-8H,9H2,(H,16,17,18)","HTDOJXWQGHYADR-UHFFFAOYSA-N",0,1,0,2803827,"http://pubchem.ncbi.nlm.nih.gov/compound/2803827","chebi","AC1MD0KQ///Maybridge3_000727///Oprea1_053809///MLS000685004///CHEMBL1378790///STOCK6S-27979///CTK8A0766///HMS1433B01///HMS2616H20///CCG-47812///STK263127///STK856072///ZINC18244510///AKOS001365639///AKOS002315939///AKOS005631775///CD03537///MCULE-5374117564///IDI1_012114///SMR000324959///2-[(2-pyridylthio)methyl]quinazolin-4-ol///ST50762517///2-(2-pyridylthiomethyl)hydroquinazolin-4-one///2-[(pyridin-2-ylsulfanyl)methyl]quinazolin-4-ol///2-(pyridin-2-ylsulfanylmethyl)-1H-quinazolin-4-one///SR-01000637405-1///T5826578///4-HYDROXY-2-(2-PYRIDYLTHIOMETHYL)QUINAZOLINE///2-[(pyridin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one///F2551-0023",null,5620,"AN2","WaterND",-45978.61963,18576.99901,-2.47502945,0.04812844,"287.0933@3.20",0.158235538,3.2]
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major species at pH 7.3.","C16H14O5",{"$nulls":3},"InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3","DMOSJPZKOKLUKK-UHFFFAOYSA-N",{"$nulls":3},"LMPK12120397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12120397",null,286.0841235,"2'-O-Methyllicodione","InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3","DMOSJPZKOKLUKK-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3","DMOSJPZKOKLUKK-UHFFFAOYSA-N",0,1,0,439850,"http://pubchem.ncbi.nlm.nih.gov/compound/439850","chebi///lipidmaps","2'-O-Methyllicodione///Licodione 2'-methyl ether///1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione///C02922///AC1L985Z///SCHEMBL2935006///CHEBI:15789///LMPK12120397///1-(4-Hydroxy-2-methoxy-phenyl)-3-(4-hydroxy-phenyl)-propane-1,3-dione///1-(4-hydroxy-2-methoxy-phenyl)-3-(4-hydroxyphenyl)propane-1,3-dione",null,23407,"CHEBI:77642///CHEBI:15789","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77642///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15789","A beta-diketone that is licodione in which the hydroxy group at position 2 of the 2,4-dihyroxyphenyl moiety has been converted to the its methyl ether.///A phenolate anion that is the conjugate base of 2'-O-methyllicodione, obtained by deprotonation of the phenolic hydroxy group at position 4; major species at pH 7.3.","C16H14O5",{"$nulls":3},"InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3","DMOSJPZKOKLUKK-UHFFFAOYSA-N",{"$nulls":3},"LMPK12120397","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12120397",null,286.0841235,"2'-O-Methyllicodione","InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3","DMOSJPZKOKLUKK-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3","DMOSJPZKOKLUKK-UHFFFAOYSA-N",0,1,0,439850,"http://pubchem.ncbi.nlm.nih.gov/compound/439850","chebi///lipidmaps","2'-O-Methyllicodione///Licodione 2'-methyl ether///1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione///C02922///AC1L985Z///SCHEMBL2935006///CHEBI:15789///LMPK12120397///1-(4-Hydroxy-2-methoxy-phenyl)-3-(4-hydroxy-phenyl)-propane-1,3-dione///1-(4-hydroxy-2-methoxy-phenyl)-3-(4-hydroxyphenyl)propane-1,3-dione",null,5620,"AN2","WaterND",-45978.61963,18576.99901,-2.47502945,0.04812844,"287.0933@3.20",0.158235538,3.2]
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4029.651611328125), (117.06978607177734, 6544.41552734375), (119.04948425292969, 720703.5), (120.05263519287109, 37881.71875), (121.02897644042969, 29602.498046875), (122.03652191162109, 5332.45947265625), (123.04436492919922, 456311.71875), (124.04749298095703, 19993.2578125), (125.06003570556641, 20761.505859375), (128.03401184082031, 5142.7177734375), (130.06559753417969, 7433.3388671875), (133.06484985351562, 38828.91015625), (135.04495239257812, 4089.89892578125), (137.05976867675781, 136367.234375), (138.06301879882812, 4876.748046875), (139.03890991210938, 14942.3212890625), (141.05424499511719, 8370.30078125), (143.07334899902344, 6099.501953125), (144.08091735839844, 177209.640625), (145.09730529785156, 33863.91015625), (147.04423522949219, 68600.8515625), (147.08042907714844, 5149.21484375), (150.03141784667969, 6318.5654296875), (151.03950500488281, 4391.392578125), (153.05473327636719, 45549.62890625), (153.06808471679688, 6801.37109375), (157.06503295898438, 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20313.365234375), (130.02981567382812, 5815.92724609375), (138.84368896484375, 4435.384765625), (140.04994201660156, 8419.0673828125), (146.05987548828125, 3399.661865234375), (148.89932250976562, 4642.95263671875), (156.045654296875, 26845.857421875), (186.96826171875, 6542.8896484375), (204.08161926269531, 175492.734375), (205.08305358886719, 4300.15576171875), (213.04026794433594, 3691.64208984375), (216.06806945800781, 5968.60302734375), (229.07717895507812, 38570.75), (230.08454895019531, 98807.765625), (231.09248352050781, 150898.265625), (232.07647705078125, 17523.171875), (241.07691955566406, 6992.10302734375), (242.08439636230469, 6333.64501953125), (257.07113647460938, 7641.53857421875), (258.07962036132812, 274901.96875), (259.08740234375, 767500.375), (260.0914306640625, 79018.765625), (286.07415771484375, 90781.953125), (286.3109130859375, 5301.03369140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QTAGQHZOLRFCBU-ZDUSSCGKSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.110972444,"QTAGQHZOLRFCBU-ZDUSSCGKSA-N",102905,"CHEBI:69830","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69830","A furanocoumarin that is 7H-furo[3,2-g][1]benzopyran-7-one substituted by a [(2S)-3,3-dimethyloxiran-2-yl]methoxy group at position 4.","C16H14O5",{"$nulls":3},"InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m0/s1","QTAGQHZOLRFCBU-ZDUSSCGKSA-N",{"$nulls":6},286.0841235,"Oxypeucedanin","InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3","QTAGQHZOLRFCBU-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m0/s1","QTAGQHZOLRFCBU-ZDUSSCGKSA-N",0,1,0,33306,"http://pubchem.ncbi.nlm.nih.gov/compound/33306","chebi","Oxypeucedanin///Oxypseucedanin///CCRIS 5725///CHEBI:69830///26091-73-6///4-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one///4-{[(2S)-3,3-dimethyloxiran-2-yl]methoxy}-7H-furo[3,2-g]chromen-7-one///7H-FURO(3,2-g)(1)BENZOPYRAN-7-ONE, 4-(2,3-EPOXY-3-METHYLBUTOXY)-, (S)-(-)-///(?)-Oxypeucedanine///AC1L1PCQ///CHEMBL510120///7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,3-dimethyloxiranyl)methoxy)-, (S-)-///ZINC518644///BDBM50361376///ZINC00518644///LS-70720///PL052313///ZB014275///C09282///4-{[(2S)-3,3-dimethyloxiran-2-yl]methoxy}-7H-furo[3,2-g][1]benzopyran-7-one///7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,3-dimethyloxiranyl)methoxy)-, (S-)- (9CI)",null,102905,"CHEBI:69830","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69830","A furanocoumarin that is 7H-furo[3,2-g][1]benzopyran-7-one substituted by a [(2S)-3,3-dimethyloxiran-2-yl]methoxy group at position 4.","C16H14O5",{"$nulls":3},"InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m0/s1","QTAGQHZOLRFCBU-ZDUSSCGKSA-N",{"$nulls":6},286.0841235,"Oxypeucedanin","InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3","QTAGQHZOLRFCBU-UHFFFAOYSA-N","InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m0/s1","QTAGQHZOLRFCBU-ZDUSSCGKSA-N",0,1,0,33306,"http://pubchem.ncbi.nlm.nih.gov/compound/33306","chebi","Oxypeucedanin///Oxypseucedanin///CCRIS 5725///CHEBI:69830///26091-73-6///4-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one///4-{[(2S)-3,3-dimethyloxiran-2-yl]methoxy}-7H-furo[3,2-g]chromen-7-one///7H-FURO(3,2-g)(1)BENZOPYRAN-7-ONE, 4-(2,3-EPOXY-3-METHYLBUTOXY)-, (S)-(-)-///(?)-Oxypeucedanine///AC1L1PCQ///CHEMBL510120///7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,3-dimethyloxiranyl)methoxy)-, (S-)-///ZINC518644///BDBM50361376///ZINC00518644///LS-70720///PL052313///ZB014275///C09282///4-{[(2S)-3,3-dimethyloxiran-2-yl]methoxy}-7H-furo[3,2-g][1]benzopyran-7-one///7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,3-dimethyloxiranyl)methoxy)-, (S-)- (9CI)",null,5620,"AN2","WaterND",-45978.61963,18576.99901,-2.47502945,0.04812844,"287.0933@3.20",0.158235538,3.2]
[365,5.442993,10222163,43.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(54.443283081054688, 4106.50146484375), (55.055343627929688, 4177.69677734375), (85.068527221679688, 4051.3740234375), (91.054824829101562, 5132.1611328125), (125.72457122802734, 4595.943359375), (132.7457275390625, 4165.626953125), (159.02122497558594, 4670.8095703125), (333.20242309570312, 4164.52880859375), (345.05084228515625, 3978.51318359375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MFTGIGRQMUHIHT-VHNZOKHGSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.02049102,"MFTGIGRQMUHIHT-VHNZOKHGSA-N",170007,null,null,"No description","C21H32O5",{"$nulls":3},"InChI=1S/C21H32O5/c1-7-18-16(5)10-14(3)8-13(2)9-15(4)11-19(23)21(25,12-22)17(6)20(24)26-18/h9-10,13,17-18,22,25H,3,7-8,11-12H2,1-2,4-6H3/b15-9+,16-10+/t13-,17-,18+,21?/m0/s1","MFTGIGRQMUHIHT-VHNZOKHGSA-N",{"$nulls":6},364.2249741,"Untitled","InChI=1S/C21H32O5/c1-7-18-16(5)10-14(3)8-13(2)9-15(4)11-19(23)21(25,12-22)17(6)20(24)26-18/h9-10,13,17-18,22,25H,3,7-8,11-12H2,1-2,4-6H3","MFTGIGRQMUHIHT-UHFFFAOYSA-N","InChI=1S/C21H32O5/c1-7-18-16(5)10-14(3)8-13(2)9-15(4)11-19(23)21(25,12-22)17(6)20(24)26-18/h9-10,13,17-18,22,25H,3,7-8,11-12H2,1-2,4-6H3/b15-9+,16-10+/t13-,17-,18+,21?/m0/s1","MFTGIGRQMUHIHT-VHNZOKHGSA-N",0,0,0,{"$nulls":5},170007,null,null,"No description","C21H32O5",{"$nulls":3},"InChI=1S/C21H32O5/c1-7-18-16(5)10-14(3)8-13(2)9-15(4)11-19(23)21(25,12-22)17(6)20(24)26-18/h9-10,13,17-18,22,25H,3,7-8,11-12H2,1-2,4-6H3/b15-9+,16-10+/t13-,17-,18+,21?/m0/s1","MFTGIGRQMUHIHT-VHNZOKHGSA-N",{"$nulls":6},364.2249741,"Untitled","InChI=1S/C21H32O5/c1-7-18-16(5)10-14(3)8-13(2)9-15(4)11-19(23)21(25,12-22)17(6)20(24)26-18/h9-10,13,17-18,22,25H,3,7-8,11-12H2,1-2,4-6H3","MFTGIGRQMUHIHT-UHFFFAOYSA-N","InChI=1S/C21H32O5/c1-7-18-16(5)10-14(3)8-13(2)9-15(4)11-19(23)21(25,12-22)17(6)20(24)26-18/h9-10,13,17-18,22,25H,3,7-8,11-12H2,1-2,4-6H3/b15-9+,16-10+/t13-,17-,18+,21?/m0/s1","MFTGIGRQMUHIHT-VHNZOKHGSA-N",0,0,0,{"$nulls":5},3181,"AN2","WaterND",-890155.0605,353820.8047,-2.515835837,0.045542596,"365.2179@2.24",0.15257793,2.24]
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-2.01510150677, 0.00054857990946]",0.00025741,"XMSXQFUHVRWGNA-UHFFFAOYSA-N",142069,{"$nulls":3},"C10H30O5Si5",{"$nulls":3},"InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","XMSXQFUHVRWGNA-UHFFFAOYSA-N",{"$nulls":6},370.0939567,"DECAMETHYLCYCLOPENTASILOXANE","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","XMSXQFUHVRWGNA-UHFFFAOYSA-N",0,1,0,10913,"http://pubchem.ncbi.nlm.nih.gov/compound/10913","wikidata","DECAMETHYLCYCLOPENTASILOXANE///541-02-6///Cyclopentasiloxane, decamethyl-///Dimethylsiloxane pentamer///Dow corning 345 fluid///NUC silicone VS 7158///Dow corning 345///Cyclic dimethylsiloxane pentamer///Silicon SF 1202///Union carbide 7158 silicone fluid///Dekamethylcyklopentasiloxan///UNII-0THT5PCI0R///KF 995///VS 7158///CCRIS 1328///HSDB 5683///Dekamethylcyklopentasiloxan [Czech]///EINECS 208-764-9///SF 1202///BRN 1800166///2,2,4,4,6,6,8,8,10,10-Decamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecane///Cyclopentasiloxane, 2,2,4,4,6,6,8,8,10,10-decamethyl-///Cyclopentamethicone///Pentacyclomethicone///Silicon Plus |A///Silbione V 5///Botanisil CP 33///D5 Cyclic pentamer///Mirasil CM 5///Execol D 5///CYCLOMETHICONE///Volasil 245///volasil(tm) 245///Dow Corning 345EU///Silicone SF 1202///DC 345 Fluid///dimethylcyclopentasiloxane///Silbione 70045V5///Xiameter PMX 0245///Cyclopentadimethylsiloxane///Decamethylcylopentasiloxane///Dow Corning 245 Fluid///0THT5PCI0R///DSSTox_CID_7184///ACMC-209ld1///Dow Corning 2-5252C///AC1L1W7T///Cyclo-decamethylpentasiloxane///Decamethyl-cyclopentasiloxane///DSSTox_RID_78338",null,142069,{"$nulls":3},"C10H30O5Si5",{"$nulls":3},"InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","XMSXQFUHVRWGNA-UHFFFAOYSA-N",{"$nulls":6},370.0939567,"DECAMETHYLCYCLOPENTASILOXANE","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","XMSXQFUHVRWGNA-UHFFFAOYSA-N",0,1,0,10913,"http://pubchem.ncbi.nlm.nih.gov/compound/10913","wikidata","DECAMETHYLCYCLOPENTASILOXANE///541-02-6///Cyclopentasiloxane, decamethyl-///Dimethylsiloxane pentamer///Dow corning 345 fluid///NUC silicone VS 7158///Dow corning 345///Cyclic dimethylsiloxane pentamer///Silicon SF 1202///Union carbide 7158 silicone fluid///Dekamethylcyklopentasiloxan///UNII-0THT5PCI0R///KF 995///VS 7158///CCRIS 1328///HSDB 5683///Dekamethylcyklopentasiloxan [Czech]///EINECS 208-764-9///SF 1202///BRN 1800166///2,2,4,4,6,6,8,8,10,10-Decamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecane///Cyclopentasiloxane, 2,2,4,4,6,6,8,8,10,10-decamethyl-///Cyclopentamethicone///Pentacyclomethicone///Silicon Plus |A///Silbione V 5///Botanisil CP 33///D5 Cyclic pentamer///Mirasil CM 5///Execol D 5///CYCLOMETHICONE///Volasil 245///volasil(tm) 245///Dow Corning 345EU///Silicone SF 1202///DC 345 Fluid///dimethylcyclopentasiloxane///Silbione 70045V5///Xiameter PMX 0245///Cyclopentadimethylsiloxane///Decamethylcylopentasiloxane///Dow Corning 245 Fluid///0THT5PCI0R///DSSTox_CID_7184///ACMC-209ld1///Dow Corning 2-5252C///AC1L1W7T///Cyclo-decamethylpentasiloxane///Decamethyl-cyclopentasiloxane///DSSTox_RID_78338",null,898,"AN2","WaterND",2067033.165,809979.0697,2.551958739,0.043375975,"371.1161@4.47",0.148159969,4.47]
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3086.9345703125), (206.07278442382812, 2874.051513671875), (207.06494140625, 20279.8359375), (208.06927490234375, 5113.50048828125), (217.08723449707031, 2823.6962890625), (218.07379150390625, 3871.049560546875), (223.07453918457031, 4101.25537109375), (233.08001708984375, 5307.9873046875), (234.068359375, 3936.59423828125), (235.07373046875, 4067.142578125), (237.09272766113281, 2642.197998046875), (251.07086181640625, 3127.105224609375), (268.5592041015625, 2693.2109375), (281.07925415039062, 3284.52685546875), (307.09722900390625, 3851.048828125), (309.111328125, 3574.775146484375), (325.10516357421875, 8392.626953125), (338.11056518554688, 16802.48046875), (339.11843872070312, 3935.23681640625), (341.10275268554688, 5493.0927734375), (344.57666015625, 2941.264404296875), (353.140869140625, 3050.440673828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_PYEDKAHYOPGAKC-PDXJJUDESA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.003218712,"PYEDKAHYOPGAKC-PDXJJUDESA-N",97770,"CHEBI:65611","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65611","A bridged organic heteropentacyclic compund that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by hydroxy groups at positions 4 and 7, a methoxy group at position 9 and a methyl group at position 2 (the 2S,4R,6S stereoisomer).  It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity.","C20H18O7",{"$nulls":3},"InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3/t9-,13+,20+/m1/s1","PYEDKAHYOPGAKC-PDXJJUDESA-N",{"$nulls":6},370.1052529,"Chaetoxanthone A","InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3","PYEDKAHYOPGAKC-UHFFFAOYSA-N","InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3/t9-,13+,20+/m1/s1","PYEDKAHYOPGAKC-PDXJJUDESA-N",0,1,0,44586905,"http://pubchem.ncbi.nlm.nih.gov/compound/44586905","chebi","Chaetoxanthone A///CHEBI:65611///(2S,4R,6S)-4,7-dihydroxy-9-methoxy-2-methyl-3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one///CHEMBL501998",null,97770,"CHEBI:65611","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65611","A bridged organic heteropentacyclic compund that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by hydroxy groups at positions 4 and 7, a methoxy group at position 9 and a methyl group at position 2 (the 2S,4R,6S stereoisomer).  It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity.","C20H18O7",{"$nulls":3},"InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3/t9-,13+,20+/m1/s1","PYEDKAHYOPGAKC-PDXJJUDESA-N",{"$nulls":6},370.1052529,"Chaetoxanthone A","InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3","PYEDKAHYOPGAKC-UHFFFAOYSA-N","InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3/t9-,13+,20+/m1/s1","PYEDKAHYOPGAKC-PDXJJUDESA-N",0,1,0,44586905,"http://pubchem.ncbi.nlm.nih.gov/compound/44586905","chebi","Chaetoxanthone A///CHEBI:65611///(2S,4R,6S)-4,7-dihydroxy-9-methoxy-2-methyl-3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one///CHEMBL501998",null,898,"AN2","WaterND",2067033.165,809979.0697,2.551958739,0.043375975,"371.1161@4.47",0.148159969,4.47]
[371,5.3193051,2979321,43.33,"('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')","[(53.039520263671875, 4428.9833984375), (54.388656616210938, 1921.8277587890625), (55.01873779296875, 4151.142578125), (55.054977416992188, 2965.487060546875), (60.045341491699219, 2285.865966796875), (65.039482116699219, 45740.1875), (67.055046081542969, 11398.4404296875), (67.964775085449219, 2193.392578125), (68.449295043945312, 2764.088134765625), (69.034225463867188, 3940.713134765625), (79.05487060546875, 9888.9638671875), (79.796897888183594, 2630.01220703125), (81.07086181640625, 3980.568603515625), (82.042091369628906, 5117.72021484375), (85.029106140136719, 16730.677734375), (91.054916381835938, 260236.78125), (92.057975769042969, 9532.712890625), (93.0343017578125, 2331.98583984375), (93.070587158203125, 3912.88330078125), (95.049636840820312, 4990.9541015625), (97.065322875976562, 3482.0458984375), (103.05467224121094, 5768.93115234375), (105.0704345703125, 3744.35791015625), (107.04969787597656, 20806.626953125), (108.02075958251953, 3020.96337890625), (110.03662109375, 13323.6875), (111.04434204101562, 5208.18212890625), (115.05473327636719, 5395.9560546875), (115.97745513916016, 2566.543701171875), (117.07009887695312, 3718.12646484375), (119.04954528808594, 543046.0625), (120.05291748046875, 21969.08203125), (121.02874755859375, 13754.0869140625), (125.05992889404297, 4176.89013671875), (131.04977416992188, 10252.556640625), (133.06523132324219, 12675.4619140625), (137.059814453125, 3853.63671875), (138.03105163574219, 3244.110595703125), (142.0264892578125, 15307.1396484375), (145.06517028808594, 12649.8134765625), (147.04426574707031, 1013932.1875), (148.04750061035156, 62399.6328125), (151.0755615234375, 2930.529052734375), (155.06025695800781, 2596.631103515625), (161.06016540527344, 5834.8486328125), (167.07127380371094, 17423.1953125), (171.04243469238281, 2781.5048828125), (171.06553649902344, 9858.28515625), (177.05482482910156, 3270.931396484375), (179.0699462890625, 3654.72119140625), (181.04975891113281, 158082.109375), (181.06576538085938, 6010.72705078125), (182.05332946777344, 13736.4189453125), (189.05516052246094, 5802.68798828125), (195.07992553710938, 3100.0947265625), (207.06568908691406, 14615.392578125), (218.07281494140625, 2689.3779296875), (219.08164978027344, 2974.431884765625), (233.08168029785156, 10759.5849609375), (234.06695556640625, 2878.198974609375), (247.07795715332031, 3194.53076171875), (265.08706665039062, 3764.449462890625), (325.10760498046875, 10428.4072265625), (339.12210083007812, 3486.34716796875), (341.10247802734375, 3674.65234375), (370.26034545898438, 5510.435546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AUFUWRKPQLGTGF-FMKGYKFTSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",5.34126E-4,"AUFUWRKPQLGTGF-FMKGYKFTSA-N",5686,"CHEBI:90914","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90914","An acetate ester that is uracil in which the three hydroxy hydrogens are replaced by acetate group. A prodrug for uridine, it is used for the treatment of hereditary orotic aciduria  and for management of fluorouracil toxicity.","C15H18N2O9",{"$nulls":3},"InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1","AUFUWRKPQLGTGF-FMKGYKFTSA-N",{"$nulls":6},370.1012302,"2',3',5'-Tri-O-acetyluridine","InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)","AUFUWRKPQLGTGF-UHFFFAOYSA-N","InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1","AUFUWRKPQLGTGF-FMKGYKFTSA-N",0,1,0,20058,"http://pubchem.ncbi.nlm.nih.gov/compound/20058","chebi///wikidata","2',3',5'-Tri-O-acetyluridine///Uridine triacetate///4105-38-8///Xuriden///Triacetyluridine///Vistonuridine///Uridine 2',3',5'-triacetate///Tri-O-acetyluridine///PN401///UNII-2WP61F175M///(2R,3R,4R,5R)-2-(ACETOXYMETHYL)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-3,4-DIYL DIACETATE///2WP61F175M///MFCD00023795///PN 401///RG 2133///2 ,3 ,5 -Triacetyluridine///Vistogard///Xuriden (TN)///PubChem14176///AC1L2FGB///KSC495Q6D///MLS006009982///SCHEMBL871011///URI007///CHEMBL2107381///Uridine triacetate (USAN/INN)///Uridine triacetate [USAN:INN]///CHEBI:90914///CTK3J5861///AUFUWRKPQLGTGF-FMKGYKFTSA-N///ZINC3843198///EINECS 223-881-5///AN-158///ANW-29551///ZINC03843198///AKOS015964563///CS21783///DB09144///AK-73070///NU000494///SMR004701034///SY004945///FT-0081134///FT-0601306///D09985///J-700012///[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate///[(2R,3R,4R,5R)-3,4-diacetoxy-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methyl acetate///293738-13-3",null,5686,"CHEBI:90914","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90914","An acetate ester that is uracil in which the three hydroxy hydrogens are replaced by acetate group. A prodrug for uridine, it is used for the treatment of hereditary orotic aciduria  and for management of fluorouracil toxicity.","C15H18N2O9",{"$nulls":3},"InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1","AUFUWRKPQLGTGF-FMKGYKFTSA-N",{"$nulls":6},370.1012302,"2',3',5'-Tri-O-acetyluridine","InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)","AUFUWRKPQLGTGF-UHFFFAOYSA-N","InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1","AUFUWRKPQLGTGF-FMKGYKFTSA-N",0,1,0,20058,"http://pubchem.ncbi.nlm.nih.gov/compound/20058","chebi///wikidata","2',3',5'-Tri-O-acetyluridine///Uridine triacetate///4105-38-8///Xuriden///Triacetyluridine///Vistonuridine///Uridine 2',3',5'-triacetate///Tri-O-acetyluridine///PN401///UNII-2WP61F175M///(2R,3R,4R,5R)-2-(ACETOXYMETHYL)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-3,4-DIYL DIACETATE///2WP61F175M///MFCD00023795///PN 401///RG 2133///2 ,3 ,5 -Triacetyluridine///Vistogard///Xuriden (TN)///PubChem14176///AC1L2FGB///KSC495Q6D///MLS006009982///SCHEMBL871011///URI007///CHEMBL2107381///Uridine triacetate (USAN/INN)///Uridine triacetate [USAN:INN]///CHEBI:90914///CTK3J5861///AUFUWRKPQLGTGF-FMKGYKFTSA-N///ZINC3843198///EINECS 223-881-5///AN-158///ANW-29551///ZINC03843198///AKOS015964563///CS21783///DB09144///AK-73070///NU000494///SMR004701034///SY004945///FT-0081134///FT-0601306///D09985///J-700012///[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate///[(2R,3R,4R,5R)-3,4-diacetoxy-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methyl acetate///293738-13-3",null,898,"AN2","WaterND",2067033.165,809979.0697,2.551958739,0.043375975,"371.1161@4.47",0.148159969,4.47]
[371,5.5247989,5480917,43.33,"('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')","[(50.016391754150391, 2686.89111328125), (51.024028778076172, 3973.357666015625), (51.431468963623047, 2482.334228515625), (53.003173828125, 5562.0390625), (53.039527893066406, 4313.7236328125), (55.018817901611328, 6993.86181640625), (55.379737854003906, 3060.15771484375), (59.061016082763672, 5081.36865234375), (63.024028778076172, 4349.88427734375), (63.805068969726562, 3812.045166015625), (65.039451599121094, 129004.40625), (67.055046081542969, 32229.52734375), (69.034255981445312, 14187.703125), (69.070709228515625, 2955.539306640625), (77.039993286132812, 3206.5546875), (79.054771423339844, 5774.34521484375), (81.070549011230469, 4148.59228515625), (82.006065368652344, 5130.18310546875), (82.042076110839844, 32811.80078125), (85.029060363769531, 52213.47265625), (91.054847717285156, 625128.875), (92.057929992675781, 21781.248046875), (93.034202575683594, 13138.458984375), (95.049888610839844, 4908.63525390625), (95.086090087890625, 4096.85205078125), (97.028968811035156, 6129.02490234375), (97.065292358398438, 17835.0234375), (103.05461120605469, 3384.25537109375), (105.07054138183594, 4754.34130859375), (107.04957580566406, 6406.6748046875), (108.02101135253906, 12223.9521484375), (108.515869140625, 2877.21435546875), (110.03675842285156, 37284.7421875), (111.04451751708984, 16554.466796875), (114.03256225585938, 3226.832275390625), (119.04945373535156, 1302126.125), (120.05261993408203, 55935.75390625), (121.02910614013672, 5617.99658203125), (123.00792694091797, 6249.32763671875), (125.05952453613281, 22949.732421875), (131.04948425292969, 4482.00537109375), (133.02857971191406, 13859.5615234375), (133.06510925292969, 3231.452392578125), (135.04548645019531, 2713.408935546875), (137.02334594726562, 3516.8427734375), (137.05982971191406, 6072.68408203125), (138.03167724609375, 23560.083984375), (138.68028259277344, 3319.02099609375), (142.02651977539062, 36108.515625), (145.06483459472656, 3852.6884765625), (147.04415893554688, 2272976.75), (148.04747009277344, 131818.5625), (164.0462646484375, 3156.963134765625), (165.05426025390625, 3557.66064453125), (167.07070922851562, 4997.88037109375), (171.06550598144531, 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[371,5.5448947,1934452,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.379878997802734, 2116.635009765625), (55.746192932128906, 2367.82861328125), (65.039764404296875, 2202.527587890625), (67.055351257324219, 2970.040771484375), (91.054954528808594, 16816.3046875), (98.366241455078125, 2559.968505859375), (101.0606689453125, 2400.197265625), (119.04969024658203, 92099.6484375), (120.05265045166016, 2475.71484375), (129.0555419921875, 4484.5595703125), (147.04450988769531, 861323.9375), (148.04782104492188, 29693.73828125), (179.87371826171875, 2499.428466796875), (181.05015563964844, 175569.71875), (182.05384826660156, 5410.91796875), (184.13566589355469, 2622.573486328125), (189.05447387695312, 2785.44970703125), (207.06591796875, 5297.1318359375), (213.01837158203125, 2752.570068359375), (268.26406860351562, 37335.609375), (331.09698486328125, 2823.45849609375), (339.27386474609375, 2486.10546875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FCSKOFQQCWLGMV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000306245,"FCSKOFQQCWLGMV-UHFFFAOYSA-N",27433,"CHEBI:47727","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:47727","An isoxazole compound having a metyl substituent at the 3-position and a 5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl substituent at the 5-position.","C18H21ClN2O3",{"$nulls":3},"InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3","FCSKOFQQCWLGMV-UHFFFAOYSA-N",null,"C06489","http://www.genome.jp/dbget-bin/www_bget?C06489",{"$nulls":3},348.1240702,"Compound VII","InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3","FCSKOFQQCWLGMV-UHFFFAOYSA-N","InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3","FCSKOFQQCWLGMV-UHFFFAOYSA-N",0,1,0,1788,"http://pubchem.ncbi.nlm.nih.gov/compound/1788","chebi","Compound VII///Win 53338///Win-53338///5-(5-(6-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methylisoxazole///CHEBI:47727///5-(5-(6-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole///5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole///Isoxazole, 5-(5-(2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl-///Isoxazole, 5-[5-[2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy]pentyl]-3-methyl-///AC1L1C8L///CHEMBL6444///AC1Q3Q96///SCHEMBL9666735///CTK8D4560///AR-1G5365///DB08719///LP124515///C06489///5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole///5-[5-[2-chloro-4-(4,5-dihydrooxazol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole",null,27433,"CHEBI:47727","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:47727","An isoxazole compound having a metyl substituent at the 3-position and a 5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl substituent at the 5-position.","C18H21ClN2O3",{"$nulls":3},"InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3","FCSKOFQQCWLGMV-UHFFFAOYSA-N",null,"C06489","http://www.genome.jp/dbget-bin/www_bget?C06489",{"$nulls":3},348.1240702,"Compound VII","InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3","FCSKOFQQCWLGMV-UHFFFAOYSA-N","InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3","FCSKOFQQCWLGMV-UHFFFAOYSA-N",0,1,0,1788,"http://pubchem.ncbi.nlm.nih.gov/compound/1788","chebi","Compound VII///Win 53338///Win-53338///5-(5-(6-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methylisoxazole///CHEBI:47727///5-(5-(6-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole///5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole///Isoxazole, 5-(5-(2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl-///Isoxazole, 5-[5-[2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy]pentyl]-3-methyl-///AC1L1C8L///CHEMBL6444///AC1Q3Q96///SCHEMBL9666735///CTK8D4560///AR-1G5365///DB08719///LP124515///C06489///5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole///5-[5-[2-chloro-4-(4,5-dihydrooxazol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole",null,898,"AN2","WaterND",2067033.165,809979.0697,2.551958739,0.043375975,"371.1161@4.47",0.148159969,4.47]
[371,5.5741156,2327243.5,23.33,"('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')","[(53.253921508789062, 2995.2744140625), (59.059131622314453, 2438.968994140625), (59.061470031738281, 40410.25390625), (60.045307159423828, 2905.390625), (63.931655883789062, 2079.396240234375), (65.039520263671875, 3314.537841796875), (67.055389404296875, 3192.65869140625), (91.055030822753906, 21414.443359375), (93.413597106933594, 2547.459228515625), (100.11271667480469, 5506.3388671875), (105.13067626953125, 2127.55859375), (111.04492950439453, 2912.237060546875), (119.04143524169922, 3865.82373046875), (119.04979705810547, 85379.8359375), (129.05534362792969, 2397.454345703125), (133.06553649902344, 3325.056884765625), (147.04450988769531, 959058.625), (148.048095703125, 29034.763671875), (160.48335266113281, 2349.677978515625), (164.04647827148438, 2488.69921875), (167.07058715820312, 3205.8310546875), (171.06712341308594, 2779.02880859375), (179.07023620605469, 3330.459716796875), (181.05007934570312, 174779.6875), (182.05326843261719, 4198.19482421875), (189.05549621582031, 4304.95458984375), (207.06599426269531, 15014.091796875), (233.08186340332031, 17025.6640625), (268.26416015625, 105315.625), (269.26580810546875, 3630.505615234375), (270.360595703125, 2851.32861328125), (277.07125854492188, 2992.726806640625), (293.21206665039062, 5910.1767578125), (325.1090087890625, 3599.348876953125), (341.10110473632812, 4493.359375), (353.1015625, 3396.740234375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_TUVCWJQQGGETHL-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000674019,"TUVCWJQQGGETHL-UHFFFAOYSA-N",118083,"CHEBI:90524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90524","An organic heterotricyclic compound that is pyrido[3',2':4,5]furo[3,2-d]pyrimidine substituted at positions 2 and 4 by 3-hydroxyphenyl and morpholin-4-yl groups respectively. A dual-kinase inhibitor with anti-cancer properties.","C19H16N4O3",{"$nulls":3},"InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2","TUVCWJQQGGETHL-UHFFFAOYSA-N",{"$nulls":6},348.1222404,"PI-103","InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2","TUVCWJQQGGETHL-UHFFFAOYSA-N","InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2","TUVCWJQQGGETHL-UHFFFAOYSA-N",0,1,0,9884685,"http://pubchem.ncbi.nlm.nih.gov/compound/9884685","chebi","PI-103///371935-74-9///3-(4-morpholinopyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl)phenol///PI103///PI 103///UNII-YQX02F616F///CHEBI:90524///PIK-103///IN1151///3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin-2-yl)phenol///3-(4-(4-Morpholinyl)pyrido[3&prime;,2&prime;:4,5]furo[3,2-d]pyrimidin-2-yl)phenol///3-(4-Morpholin-4-Ylpyrido[3',2':4,5]furo[3,2-D]pyrimidin-2-Yl)phenol///Phenol, 3-(4-(4-morpholinyl)pyrido(3',2':4,5)furo(3,2-d)pyrimidin-2-yl)-///Phenol, 3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]-///3-[6-(MORPHOLIN-4-YL)-8-OXA-3,5,10-TRIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),3,5,10,12-HEXAEN-4-YL]PHENOL///X6K///S1038_Selleck///Kinome_3597///2x6k///cc-5///mTOR Inhibitor, PI103///MLS006010988///SCHEMBL258242///CHEMBL573339///GTPL5701///YQX02F616F///BDBM25045///cid_9884685///CTK8F1083///PIK 103///QCR-256///SYN1065///4l23///pyridofuropyrimidine derivative, 2///BCPP000107///HMS3229C15///HMS3244E11///HMS3244E12///HMS3244F11///HMS3650M10///ZINC3963016///RS0078///ZINC03963016///AKOS024462563///CCG-101301///compound 2 [PMID: 17601739]///CS-0127///PI-103-Supplied by Selleck Chemicals///NCGC00187906-01///NCGC00187906-02",null,118083,"CHEBI:90524","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90524","An organic heterotricyclic compound that is pyrido[3',2':4,5]furo[3,2-d]pyrimidine substituted at positions 2 and 4 by 3-hydroxyphenyl and morpholin-4-yl groups respectively. A dual-kinase inhibitor with anti-cancer properties.","C19H16N4O3",{"$nulls":3},"InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2","TUVCWJQQGGETHL-UHFFFAOYSA-N",{"$nulls":6},348.1222404,"PI-103","InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2","TUVCWJQQGGETHL-UHFFFAOYSA-N","InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2","TUVCWJQQGGETHL-UHFFFAOYSA-N",0,1,0,9884685,"http://pubchem.ncbi.nlm.nih.gov/compound/9884685","chebi","PI-103///371935-74-9///3-(4-morpholinopyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl)phenol///PI103///PI 103///UNII-YQX02F616F///CHEBI:90524///PIK-103///IN1151///3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin-2-yl)phenol///3-(4-(4-Morpholinyl)pyrido[3&prime;,2&prime;:4,5]furo[3,2-d]pyrimidin-2-yl)phenol///3-(4-Morpholin-4-Ylpyrido[3',2':4,5]furo[3,2-D]pyrimidin-2-Yl)phenol///Phenol, 3-(4-(4-morpholinyl)pyrido(3',2':4,5)furo(3,2-d)pyrimidin-2-yl)-///Phenol, 3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]-///3-[6-(MORPHOLIN-4-YL)-8-OXA-3,5,10-TRIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),3,5,10,12-HEXAEN-4-YL]PHENOL///X6K///S1038_Selleck///Kinome_3597///2x6k///cc-5///mTOR Inhibitor, PI103///MLS006010988///SCHEMBL258242///CHEMBL573339///GTPL5701///YQX02F616F///BDBM25045///cid_9884685///CTK8F1083///PIK 103///QCR-256///SYN1065///4l23///pyridofuropyrimidine derivative, 2///BCPP000107///HMS3229C15///HMS3244E11///HMS3244E12///HMS3244F11///HMS3650M10///ZINC3963016///RS0078///ZINC03963016///AKOS024462563///CCG-101301///compound 2 [PMID: 17601739]///CS-0127///PI-103-Supplied by Selleck Chemicals///NCGC00187906-01///NCGC00187906-02",null,898,"AN2","WaterND",2067033.165,809979.0697,2.551958739,0.043375975,"371.1161@4.47",0.148159969,4.47]
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group of N-isopropylurea.","C16H20N4O3S","HMDB14359","http://www.hmdb.ca/metabolites/HMDB14359",null,"InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)","NGBFQHCMQULJNZ-UHFFFAOYSA-N",{"$nulls":6},348.1256115,"Torasemide","InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)","NGBFQHCMQULJNZ-UHFFFAOYSA-N","InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)","NGBFQHCMQULJNZ-UHFFFAOYSA-N",0,1,0,41781,"http://pubchem.ncbi.nlm.nih.gov/compound/41781","chebi///wikidata///gnps///hmdb","Torasemide///TORSEMIDE///Demadex///56211-40-6///Luprac///Torasemida///Torasemidum///Torasemidum [INN-Latin]///Torasemida [INN-Spanish]///Dilutol///Presoril///Toradiur///Torocard///Sutril///Torrem///Torem///Unat///Torasemide N///UNII-W31X2H97FB///Demadex, Torsemide///Torsemide (USP)///Demadex (TN)///Torsemide [USAN]///AC-4464///Luprac (TN)///CCRIS 6736///MLS001165687///BM-02015///S1698_Selleck///C16H20N4O3S///JDL 464///Spectrum_001776///1-Isopropyl-3-((4-m-toluidino-3-pyridyl)sulfonyl)urea///Torasemide (JAN/INN)///AC1Q6UVM///Prestwick0_001030///Prestwick1_001030///Prestwick2_001030///Prestwick3_001030///Spectrum2_001142///Spectrum3_001832///Spectrum4_000290///Spectrum5_001699///AC4464///AC 4464///KS-1123///BRN 0498515///CHEMBL1148///NCGC00016879-01///BM 02015",null,80302,"CHEBI:9637","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9637","An N-sulfonylurea obtained by formal condensation of [(3-methylphenyl)amino]pyridine-3-sulfonic acid with the free amino group of 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It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity.","C20H18O7",{"$nulls":3},"InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3/t9-,13+,20+/m1/s1","PYEDKAHYOPGAKC-PDXJJUDESA-N",{"$nulls":6},370.1052529,"Chaetoxanthone A","InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3","PYEDKAHYOPGAKC-UHFFFAOYSA-N","InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3/t9-,13+,20+/m1/s1","PYEDKAHYOPGAKC-PDXJJUDESA-N",0,1,0,44586905,"http://pubchem.ncbi.nlm.nih.gov/compound/44586905","chebi","Chaetoxanthone A///CHEBI:65611///(2S,4R,6S)-4,7-dihydroxy-9-methoxy-2-methyl-3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one///CHEMBL501998",null,97770,"CHEBI:65611","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65611","A bridged organic heteropentacyclic compund that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by hydroxy groups at positions 4 and 7, a methoxy group at position 9 and a methyl group at position 2 (the 2S,4R,6S stereoisomer).  It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity.","C20H18O7",{"$nulls":3},"InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3/t9-,13+,20+/m1/s1","PYEDKAHYOPGAKC-PDXJJUDESA-N",{"$nulls":6},370.1052529,"Chaetoxanthone A","InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3","PYEDKAHYOPGAKC-UHFFFAOYSA-N","InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3/t9-,13+,20+/m1/s1","PYEDKAHYOPGAKC-PDXJJUDESA-N",0,1,0,44586905,"http://pubchem.ncbi.nlm.nih.gov/compound/44586905","chebi","Chaetoxanthone A///CHEBI:65611///(2S,4R,6S)-4,7-dihydroxy-9-methoxy-2-methyl-3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one///CHEMBL501998",null,898,"AN2","WaterND",2067033.165,809979.0697,2.551958739,0.043375975,"371.1161@4.47",0.148159969,4.47]
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description","C18H20O7",{"$nulls":3},"InChI=1S/C18H20O7/c1-8-5-12(20)11(7-19)13(6-8)25-17-9(2)14(18(23)24-4)15(21)10(3)16(17)22/h5-6,19-22H,7H2,1-4H3","YXFYVKDXNWPWNE-UHFFFAOYSA-N",{"$nulls":6},348.120903,"Untitled","InChI=1S/C18H20O7/c1-8-5-12(20)11(7-19)13(6-8)25-17-9(2)14(18(23)24-4)15(21)10(3)16(17)22/h5-6,19-22H,7H2,1-4H3","YXFYVKDXNWPWNE-UHFFFAOYSA-N","InChI=1S/C18H20O7/c1-8-5-12(20)11(7-19)13(6-8)25-17-9(2)14(18(23)24-4)15(21)10(3)16(17)22/h5-6,19-22H,7H2,1-4H3","YXFYVKDXNWPWNE-UHFFFAOYSA-N",0,0,0,{"$nulls":5},898,"AN2","WaterND",2067033.165,809979.0697,2.551958739,0.043375975,"371.1161@4.47",0.148159969,4.47]
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It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity.","C20H18O7",{"$nulls":3},"InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3/t9-,13+,20+/m1/s1","PYEDKAHYOPGAKC-PDXJJUDESA-N",{"$nulls":6},370.1052529,"Chaetoxanthone A","InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3","PYEDKAHYOPGAKC-UHFFFAOYSA-N","InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3/t9-,13+,20+/m1/s1","PYEDKAHYOPGAKC-PDXJJUDESA-N",0,1,0,44586905,"http://pubchem.ncbi.nlm.nih.gov/compound/44586905","chebi","Chaetoxanthone A///CHEBI:65611///(2S,4R,6S)-4,7-dihydroxy-9-methoxy-2-methyl-3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one///CHEMBL501998",null,97770,"CHEBI:65611","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65611","A bridged organic heteropentacyclic compund that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by hydroxy groups at positions 4 and 7, a methoxy group at position 9 and a methyl group at position 2 (the 2S,4R,6S stereoisomer).  It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity.","C20H18O7",{"$nulls":3},"InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3/t9-,13+,20+/m1/s1","PYEDKAHYOPGAKC-PDXJJUDESA-N",{"$nulls":6},370.1052529,"Chaetoxanthone A","InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3","PYEDKAHYOPGAKC-UHFFFAOYSA-N","InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3/t9-,13+,20+/m1/s1","PYEDKAHYOPGAKC-PDXJJUDESA-N",0,1,0,44586905,"http://pubchem.ncbi.nlm.nih.gov/compound/44586905","chebi","Chaetoxanthone A///CHEBI:65611///(2S,4R,6S)-4,7-dihydroxy-9-methoxy-2-methyl-3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one///CHEMBL501998",null,898,"AN2","WaterND",2067033.165,809979.0697,2.551958739,0.043375975,"371.1161@4.47",0.148159969,4.47]
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4814.53564453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DXQOQMCLWWADMU-ACZMJKKPSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",4.850521E-3,"DXQOQMCLWWADMU-ACZMJKKPSA-N",26107,"CHEBI:73448","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73448","A tripeptide composed of L-aspartic acid, L-glutamine and L-serine joined in sequence by peptide linkages.","C12H20N4O8",{"$nulls":3},"InChI=1S/C12H20N4O8/c13-5(3-9(19)20)10(21)15-6(1-2-8(14)18)11(22)16-7(4-17)12(23)24/h5-7,17H,1-4,13H2,(H2,14,18)(H,15,21)(H,16,22)(H,19,20)(H,23,24)/t5-,6-,7-/m0/s1","DXQOQMCLWWADMU-ACZMJKKPSA-N",{"$nulls":6},348.1281136,"L-Asp-L-Gln-L-Ser","InChI=1S/C12H20N4O8/c13-5(3-9(19)20)10(21)15-6(1-2-8(14)18)11(22)16-7(4-17)12(23)24/h5-7,17H,1-4,13H2,(H2,14,18)(H,15,21)(H,16,22)(H,19,20)(H,23,24)","DXQOQMCLWWADMU-UHFFFAOYSA-N","InChI=1S/C12H20N4O8/c13-5(3-9(19)20)10(21)15-6(1-2-8(14)18)11(22)16-7(4-17)12(23)24/h5-7,17H,1-4,13H2,(H2,14,18)(H,15,21)(H,16,22)(H,19,20)(H,23,24)/t5-,6-,7-/m0/s1","DXQOQMCLWWADMU-ACZMJKKPSA-N",0,1,0,71464688,"http://pubchem.ncbi.nlm.nih.gov/compound/71464688","chebi","L-Asp-L-Gln-L-Ser///D-Q-S///CHEBI:73448///DQS",null,26107,"CHEBI:73448","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73448","A tripeptide composed of L-aspartic acid, L-glutamine and L-serine joined in sequence by peptide linkages.","C12H20N4O8",{"$nulls":3},"InChI=1S/C12H20N4O8/c13-5(3-9(19)20)10(21)15-6(1-2-8(14)18)11(22)16-7(4-17)12(23)24/h5-7,17H,1-4,13H2,(H2,14,18)(H,15,21)(H,16,22)(H,19,20)(H,23,24)/t5-,6-,7-/m0/s1","DXQOQMCLWWADMU-ACZMJKKPSA-N",{"$nulls":6},348.1281136,"L-Asp-L-Gln-L-Ser","InChI=1S/C12H20N4O8/c13-5(3-9(19)20)10(21)15-6(1-2-8(14)18)11(22)16-7(4-17)12(23)24/h5-7,17H,1-4,13H2,(H2,14,18)(H,15,21)(H,16,22)(H,19,20)(H,23,24)","DXQOQMCLWWADMU-UHFFFAOYSA-N","InChI=1S/C12H20N4O8/c13-5(3-9(19)20)10(21)15-6(1-2-8(14)18)11(22)16-7(4-17)12(23)24/h5-7,17H,1-4,13H2,(H2,14,18)(H,15,21)(H,16,22)(H,19,20)(H,23,24)/t5-,6-,7-/m0/s1","DXQOQMCLWWADMU-ACZMJKKPSA-N",0,1,0,71464688,"http://pubchem.ncbi.nlm.nih.gov/compound/71464688","chebi","L-Asp-L-Gln-L-Ser///D-Q-S///CHEBI:73448///DQS",null,898,"AN2","WaterND",2067033.165,809979.0697,2.551958739,0.043375975,"371.1161@4.47",0.148159969,4.47]
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2720.66650390625), (339.12167358398438, 11391.1875), (340.09292602539062, 3029.801513671875), (341.10202026367188, 128511.28125), (341.1395263671875, 90478.765625), (342.10653686523438, 12055.890625), (342.1429443359375, 4869.4658203125), (343.11895751953125, 4641.92919921875), (353.10165405273438, 39582.7890625), (353.13946533203125, 52375.0703125), (354.10702514648438, 3538.722900390625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OCLCLRXKNJCOJD-UMMCILCDSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000503596,"OCLCLRXKNJCOJD-UMMCILCDSA-N",85815,"CHEBI:29114///CHEBI:58614///CHEBI:59546///CHEBI:59545","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29114///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58614///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59546///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59545","Dianion of 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine.///The dianion formed by removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate.///5-O-Phosphono-beta-D-ribofuranose in which the hydroxy group at position 1 is substituted by the 6-amino group of 2,5,6-triaminopyrimidin-4(3H)-one.","C9H16N5O8P",{"$nulls":3},"InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1","OCLCLRXKNJCOJD-UMMCILCDSA-N",null,"C01304","http://www.genome.jp/dbget-bin/www_bget?C01304",null,null,"DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR",353.0736491,"2,5-diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one","InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)","OCLCLRXKNJCOJD-UHFFFAOYSA-N","InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1","OCLCLRXKNJCOJD-UMMCILCDSA-N",0,1,0,439480,"http://pubchem.ncbi.nlm.nih.gov/compound/439480","chebi///metacyc","2,5-diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one///N-(2,5-diamino-6-hydroxypyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine///1-deoxy-1-[(2,5-diamino-6-hydroxypyrimidin-3-yl)amino]-beta-D-ribofuranose 5-(dihydrogen phosphate)///2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate///C01304///AC1L97FE///CHEBI:29114///CHEBI:59546///2,5-Diamino-6-(5'-phosphoribosylamino)-4-pyrimidineone///2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine///2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate///2,5-diamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-phosphate///2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-monophosphate///2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate///N-(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine///[(2R,3S,4R,5R)-5-[(2,5-diamino-4-oxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",null,85815,"CHEBI:29114///CHEBI:58614///CHEBI:59546///CHEBI:59545","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29114///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58614///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59546///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59545","Dianion of 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine.///The dianion formed by removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate.///5-O-Phosphono-beta-D-ribofuranose in which the hydroxy group at position 1 is substituted by the 6-amino group of 2,5,6-triaminopyrimidin-4(3H)-one.","C9H16N5O8P",{"$nulls":3},"InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1","OCLCLRXKNJCOJD-UMMCILCDSA-N",null,"C01304","http://www.genome.jp/dbget-bin/www_bget?C01304",null,null,"DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR",353.0736491,"2,5-diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one","InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)","OCLCLRXKNJCOJD-UHFFFAOYSA-N","InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1","OCLCLRXKNJCOJD-UMMCILCDSA-N",0,1,0,439480,"http://pubchem.ncbi.nlm.nih.gov/compound/439480","chebi///metacyc","2,5-diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one///N-(2,5-diamino-6-hydroxypyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine///1-deoxy-1-[(2,5-diamino-6-hydroxypyrimidin-3-yl)amino]-beta-D-ribofuranose 5-(dihydrogen phosphate)///2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate///C01304///AC1L97FE///CHEBI:29114///CHEBI:59546///2,5-Diamino-6-(5'-phosphoribosylamino)-4-pyrimidineone///2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine///2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate///2,5-diamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-phosphate///2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-monophosphate///2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate///N-(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine///[(2R,3S,4R,5R)-5-[(2,5-diamino-4-oxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",null,898,"AN2","WaterND",2067033.165,809979.0697,2.551958739,0.043375975,"371.1161@4.47",0.148159969,4.47]
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sanguineispicum.","C20H18O7",{"$nulls":3},"InChI=1S/C20H18O7/c21-19(12-2-4-16-18(7-12)27-10-25-16)14-8-23-20(22)13(14)5-11-1-3-15-17(6-11)26-9-24-15/h1-4,6-7,13-14,19,21H,5,8-10H2/t13-,14+,19-/m1/s1","NHMODCAASJDQKF-BIENJYKASA-N",{"$nulls":6},370.1052529,"CHEBI:70489","InChI=1S/C20H18O7/c21-19(12-2-4-16-18(7-12)27-10-25-16)14-8-23-20(22)13(14)5-11-1-3-15-17(6-11)26-9-24-15/h1-4,6-7,13-14,19,21H,5,8-10H2","NHMODCAASJDQKF-UHFFFAOYSA-N","InChI=1S/C20H18O7/c21-19(12-2-4-16-18(7-12)27-10-25-16)14-8-23-20(22)13(14)5-11-1-3-15-17(6-11)26-9-24-15/h1-4,6-7,13-14,19,21H,5,8-10H2/t13-,14+,19-/m1/s1","NHMODCAASJDQKF-BIENJYKASA-N",0,1,0,15168376,"http://pubchem.ncbi.nlm.nih.gov/compound/15168376","chebi","CHEBI:70489///(7'S)-Parabenzlactone///CHEMBL1641903///(3R,4R)-3-(1,3-Benzodioxole-5-ylmethyl)-4-[(S)-(1,3-benzodioxole-5-yl)hydroxymethyl]tetrahydrofuran-2-one///(3R,4R)-4-[(S)-(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]-3-[(2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one",null,80740,"CHEBI:70489","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70489","A lignan isolated from the leaves Piper 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(269.26742553710938, 16083.2265625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_FCSKOFQQCWLGMV-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000320906,"FCSKOFQQCWLGMV-UHFFFAOYSA-N",27433,"CHEBI:47727","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:47727","An isoxazole compound having a metyl substituent at the 3-position and a 5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl substituent at the 5-position.","C18H21ClN2O3",{"$nulls":3},"InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3","FCSKOFQQCWLGMV-UHFFFAOYSA-N",null,"C06489","http://www.genome.jp/dbget-bin/www_bget?C06489",{"$nulls":3},348.1240702,"Compound VII","InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3","FCSKOFQQCWLGMV-UHFFFAOYSA-N","InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3","FCSKOFQQCWLGMV-UHFFFAOYSA-N",0,1,0,1788,"http://pubchem.ncbi.nlm.nih.gov/compound/1788","chebi","Compound VII///Win 53338///Win-53338///5-(5-(6-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methylisoxazole///CHEBI:47727///5-(5-(6-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole///5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole///Isoxazole, 5-(5-(2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl-///Isoxazole, 5-[5-[2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy]pentyl]-3-methyl-///AC1L1C8L///CHEMBL6444///AC1Q3Q96///SCHEMBL9666735///CTK8D4560///AR-1G5365///DB08719///LP124515///C06489///5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole///5-[5-[2-chloro-4-(4,5-dihydrooxazol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole",null,27433,"CHEBI:47727","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:47727","An isoxazole compound having a metyl substituent at the 3-position and a 5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl substituent at the 5-position.","C18H21ClN2O3",{"$nulls":3},"InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3","FCSKOFQQCWLGMV-UHFFFAOYSA-N",null,"C06489","http://www.genome.jp/dbget-bin/www_bget?C06489",{"$nulls":3},348.1240702,"Compound VII","InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3","FCSKOFQQCWLGMV-UHFFFAOYSA-N","InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3","FCSKOFQQCWLGMV-UHFFFAOYSA-N",0,1,0,1788,"http://pubchem.ncbi.nlm.nih.gov/compound/1788","chebi","Compound VII///Win 53338///Win-53338///5-(5-(6-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methylisoxazole///CHEBI:47727///5-(5-(6-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole///5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole///Isoxazole, 5-(5-(2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl-///Isoxazole, 5-[5-[2-chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy]pentyl]-3-methyl-///AC1L1C8L///CHEMBL6444///AC1Q3Q96///SCHEMBL9666735///CTK8D4560///AR-1G5365///DB08719///LP124515///C06489///5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole///5-[5-[2-chloro-4-(4,5-dihydrooxazol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole",null,898,"AN2","WaterND",2067033.165,809979.0697,2.551958739,0.043375975,"371.1161@4.47",0.148159969,4.47]
[371,5.3207289,2685083,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(58.602108001708984, 2259.976806640625), (65.039497375488281, 3535.3134765625), (86.06109619140625, 2940.17138671875), (89.1484375, 2361.455078125), (91.054832458496094, 20506.8671875), (97.115928649902344, 2198.852783203125), (105.07068634033203, 2924.3974609375), (107.04953002929688, 10955.005859375), (119.04954528808594, 100328.921875), (120.05316925048828, 3152.24755859375), (128.15986633300781, 2600.04736328125), (131.04905700683594, 3159.912841796875), (133.06546020507812, 8889.4990234375), (137.06004333496094, 3854.1748046875), (145.06497192382812, 10753.9140625), (147.04421997070312, 1060805.0), (148.04759216308594, 51577.46484375), (151.07585144042969, 2868.64404296875), (161.05999755859375, 4689.8193359375), (167.07037353515625, 10653.7822265625), (173.05928039550781, 3226.27783203125), (177.05558776855469, 4211.52880859375), (179.07011413574219, 4749.115234375), (181.04971313476562, 186130.890625), (182.05348205566406, 11830.1015625), (189.05497741699219, 13243.314453125), (207.06576538085938, 35252.9921875), (233.08015441894531, 25928.658203125), (249.07656860351562, 2928.86962890625), (265.0870361328125, 2979.207763671875), (277.071044921875, 5260.24365234375), (297.1107177734375, 3269.78564453125), (318.49710083007812, 2564.297119140625), (325.10641479492188, 15558.0751953125), (341.10299682617188, 15033.037109375), (342.10604858398438, 3563.288818359375), (353.10305786132812, 4614.79296875), (370.26116943359375, 2821.34619140625)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_MXPBQDFWIMBACQ-ACZMJKKPSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.002856822,"MXPBQDFWIMBACQ-ACZMJKKPSA-N",78148,"CHEBI:73495","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73495","A tripeptide composed of one L-glutamic acid and two L-cysteine units joined by peptide linkages.","C11H19N3O6S2",{"$nulls":3},"InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)/t5-,6-,7-/m0/s1","MXPBQDFWIMBACQ-ACZMJKKPSA-N",{"$nulls":6},353.0715273,"L-Glu-L-Cys-L-Cys","InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)","MXPBQDFWIMBACQ-UHFFFAOYSA-N","InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)/t5-,6-,7-/m0/s1","MXPBQDFWIMBACQ-ACZMJKKPSA-N",0,1,0,10237010,"http://pubchem.ncbi.nlm.nih.gov/compound/10237010","chebi","L-Glu-L-Cys-L-Cys///E-C-C///CHEBI:73495///L-alpha-glutamyl-L-cysteinyl-L-cysteine///ECC",null,78148,"CHEBI:73495","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73495","A tripeptide composed of one L-glutamic acid and two L-cysteine units joined by peptide linkages.","C11H19N3O6S2",{"$nulls":3},"InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)/t5-,6-,7-/m0/s1","MXPBQDFWIMBACQ-ACZMJKKPSA-N",{"$nulls":6},353.0715273,"L-Glu-L-Cys-L-Cys","InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)","MXPBQDFWIMBACQ-UHFFFAOYSA-N","InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)/t5-,6-,7-/m0/s1","MXPBQDFWIMBACQ-ACZMJKKPSA-N",0,1,0,10237010,"http://pubchem.ncbi.nlm.nih.gov/compound/10237010","chebi","L-Glu-L-Cys-L-Cys///E-C-C///CHEBI:73495///L-alpha-glutamyl-L-cysteinyl-L-cysteine///ECC",null,898,"AN2","WaterND",2067033.165,809979.0697,2.551958739,0.043375975,"371.1161@4.47",0.148159969,4.47]
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(167.05624389648438, 14406.9248046875), (169.0352783203125, 19092.6484375), (175.46250915527344, 2349.75390625), (206.83580017089844, 2547.05419921875), (225.0435791015625, 10340.13671875), (240.94866943359375, 3600.72900390625), (266.99966430664062, 27263.37890625), (268.97933959960938, 124303.28125), (269.98028564453125, 9537.109375), (270.95855712890625, 5473.435546875), (283.031494140625, 21512.81640625), (284.97845458984375, 5364.23876953125), (285.01046752929688, 129156.8359375), (286.01092529296875, 15001.9716796875), (299.06307983398438, 19021.01953125), (303.01953125, 18852.84375), (339.03988647460938, 3540.717529296875), (355.071044921875, 129460.96875), (356.07131958007812, 23090.423828125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XMSXQFUHVRWGNA-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.114512292,"XMSXQFUHVRWGNA-UHFFFAOYSA-N",142069,{"$nulls":3},"C10H30O5Si5",{"$nulls":3},"InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","XMSXQFUHVRWGNA-UHFFFAOYSA-N",{"$nulls":6},370.0939567,"DECAMETHYLCYCLOPENTASILOXANE","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","XMSXQFUHVRWGNA-UHFFFAOYSA-N",0,1,0,10913,"http://pubchem.ncbi.nlm.nih.gov/compound/10913","wikidata","DECAMETHYLCYCLOPENTASILOXANE///541-02-6///Cyclopentasiloxane, decamethyl-///Dimethylsiloxane pentamer///Dow corning 345 fluid///NUC silicone VS 7158///Dow corning 345///Cyclic dimethylsiloxane pentamer///Silicon SF 1202///Union carbide 7158 silicone fluid///Dekamethylcyklopentasiloxan///UNII-0THT5PCI0R///KF 995///VS 7158///CCRIS 1328///HSDB 5683///Dekamethylcyklopentasiloxan [Czech]///EINECS 208-764-9///SF 1202///BRN 1800166///2,2,4,4,6,6,8,8,10,10-Decamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecane///Cyclopentasiloxane, 2,2,4,4,6,6,8,8,10,10-decamethyl-///Cyclopentamethicone///Pentacyclomethicone///Silicon Plus |A///Silbione V 5///Botanisil CP 33///D5 Cyclic pentamer///Mirasil CM 5///Execol D 5///CYCLOMETHICONE///Volasil 245///volasil(tm) 245///Dow Corning 345EU///Silicone SF 1202///DC 345 Fluid///dimethylcyclopentasiloxane///Silbione 70045V5///Xiameter PMX 0245///Cyclopentadimethylsiloxane///Decamethylcylopentasiloxane///Dow Corning 245 Fluid///0THT5PCI0R///DSSTox_CID_7184///ACMC-209ld1///Dow Corning 2-5252C///AC1L1W7T///Cyclo-decamethylpentasiloxane///Decamethyl-cyclopentasiloxane///DSSTox_RID_78338",null,142069,{"$nulls":3},"C10H30O5Si5",{"$nulls":3},"InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","XMSXQFUHVRWGNA-UHFFFAOYSA-N",{"$nulls":6},370.0939567,"DECAMETHYLCYCLOPENTASILOXANE","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","XMSXQFUHVRWGNA-UHFFFAOYSA-N","InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3","XMSXQFUHVRWGNA-UHFFFAOYSA-N",0,1,0,10913,"http://pubchem.ncbi.nlm.nih.gov/compound/10913","wikidata","DECAMETHYLCYCLOPENTASILOXANE///541-02-6///Cyclopentasiloxane, decamethyl-///Dimethylsiloxane pentamer///Dow corning 345 fluid///NUC silicone VS 7158///Dow corning 345///Cyclic dimethylsiloxane pentamer///Silicon SF 1202///Union carbide 7158 silicone fluid///Dekamethylcyklopentasiloxan///UNII-0THT5PCI0R///KF 995///VS 7158///CCRIS 1328///HSDB 5683///Dekamethylcyklopentasiloxan [Czech]///EINECS 208-764-9///SF 1202///BRN 1800166///2,2,4,4,6,6,8,8,10,10-Decamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecane///Cyclopentasiloxane, 2,2,4,4,6,6,8,8,10,10-decamethyl-///Cyclopentamethicone///Pentacyclomethicone///Silicon Plus |A///Silbione V 5///Botanisil CP 33///D5 Cyclic pentamer///Mirasil CM 5///Execol D 5///CYCLOMETHICONE///Volasil 245///volasil(tm) 245///Dow Corning 345EU///Silicone SF 1202///DC 345 Fluid///dimethylcyclopentasiloxane///Silbione 70045V5///Xiameter PMX 0245///Cyclopentadimethylsiloxane///Decamethylcylopentasiloxane///Dow Corning 245 Fluid///0THT5PCI0R///DSSTox_CID_7184///ACMC-209ld1///Dow Corning 2-5252C///AC1L1W7T///Cyclo-decamethylpentasiloxane///Decamethyl-cyclopentasiloxane///DSSTox_RID_78338",null,898,"AN2","WaterND",2067033.165,809979.0697,2.551958739,0.043375975,"371.1161@4.47",0.148159969,4.47]
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2656.031982421875), (267.00006103515625, 4709.126953125), (268.97906494140625, 30641.4140625), (270.9613037109375, 2976.020263671875), (283.03292846679688, 3791.10595703125), (285.010498046875, 128545.5703125), (286.01055908203125, 14059.205078125), (288.27880859375, 2501.328369140625), (291.55941772460938, 2430.081298828125), (299.06253051757812, 22388.013671875), (303.02200317382812, 11246.5048828125), (355.071044921875, 240553.34375), (356.06961059570312, 36515.3046875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZZMNWJVJUKMZJY-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.72e-05,"d":"5.72E-05"},"ZZMNWJVJUKMZJY-UHFFFAOYSA-N",158327,{"$nulls":3},"C20H18O7","HMDB34119","http://www.hmdb.ca/metabolites/HMDB34119",null,"InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2","ZZMNWJVJUKMZJY-UHFFFAOYSA-N",{"$nulls":6},370.1052529,"(+)-sesamolin","InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2","ZZMNWJVJUKMZJY-UHFFFAOYSA-N","InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2","ZZMNWJVJUKMZJY-UHFFFAOYSA-N",0,1,0,585998,"http://pubchem.ncbi.nlm.nih.gov/compound/585998","hmdb","(+)-sesamolin///tetrahydro-1-[3,4-(methylenedioxy)phenoxy]-4-[3,4-(methylenedioxy)phenyl]-1h,3h-furo[3,4-c]furan///5-[(1S,3aR,4R,6aR)-4-(1,3-Benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole///AC1LBNZK///SCHEMBL163697///CTK5J7838///ZZMNWJVJUKMZJY-UHFFFAOYSA-N///BT000619///HE348666///1H,3H-Furo[3,4-c]furan, 1,3-benzodioxole deriv.///5-[4-(1,3-Benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole///5-[4-(2H-1,3-benzodioxol-5-yloxy)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole///1,3-Benzodioxole, 5-[(1S,3aR,4R,6aR)-4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-///1,3-Benzodioxole, 5-[4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, (1S,3aR,4R,6aR)-///1,3-Benzodioxole, 5-[4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, [1S-(1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)]-///1H,3H-Furo[3,4-c]furan, tetrahydro-1-[3,4-(methylenedioxy)phenoxy]-4-[3,4-(methylenedioxy)phenyl]-, (1R,3aR,4S,6aR)-///2-(3,4-Methylenedioxyphenoxy)-6-(3,4-methylenedioxyphenyl)-cis-3,7-dioxabicyclo[3.3.0]octane///5-(((1R,3aR,4S,6aR)-4-(Benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan-1-yl)oxy)benzo[d][1,3]dioxole///5-[[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxole",null,158327,{"$nulls":3},"C20H18O7","HMDB34119","http://www.hmdb.ca/metabolites/HMDB34119",null,"InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2","ZZMNWJVJUKMZJY-UHFFFAOYSA-N",{"$nulls":6},370.1052529,"(+)-sesamolin","InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2","ZZMNWJVJUKMZJY-UHFFFAOYSA-N","InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2","ZZMNWJVJUKMZJY-UHFFFAOYSA-N",0,1,0,585998,"http://pubchem.ncbi.nlm.nih.gov/compound/585998","hmdb","(+)-sesamolin///tetrahydro-1-[3,4-(methylenedioxy)phenoxy]-4-[3,4-(methylenedioxy)phenyl]-1h,3h-furo[3,4-c]furan///5-[(1S,3aR,4R,6aR)-4-(1,3-Benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole///AC1LBNZK///SCHEMBL163697///CTK5J7838///ZZMNWJVJUKMZJY-UHFFFAOYSA-N///BT000619///HE348666///1H,3H-Furo[3,4-c]furan, 1,3-benzodioxole deriv.///5-[4-(1,3-Benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole///5-[4-(2H-1,3-benzodioxol-5-yloxy)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole///1,3-Benzodioxole, 5-[(1S,3aR,4R,6aR)-4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-///1,3-Benzodioxole, 5-[4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, (1S,3aR,4R,6aR)-///1,3-Benzodioxole, 5-[4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, [1S-(1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)]-///1H,3H-Furo[3,4-c]furan, tetrahydro-1-[3,4-(methylenedioxy)phenoxy]-4-[3,4-(methylenedioxy)phenyl]-, (1R,3aR,4S,6aR)-///2-(3,4-Methylenedioxyphenoxy)-6-(3,4-methylenedioxyphenyl)-cis-3,7-dioxabicyclo[3.3.0]octane///5-(((1R,3aR,4S,6aR)-4-(Benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan-1-yl)oxy)benzo[d][1,3]dioxole///5-[[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxole",null,898,"AN2","WaterND",2067033.165,809979.0697,2.551958739,0.043375975,"371.1161@4.47",0.148159969,4.47]
[371,7.8867676,1640476.375,23.33,"('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', 'positive')","[(51.907379150390625, 1971.197509765625), (60.453704833984375, 2051.5908203125), (61.01141357421875, 3879.79833984375), (61.274402618408203, 1874.650146484375), (73.043693542480469, 3148.7978515625), (73.04779052734375, 93511.875), (79.021652221679688, 2924.236328125), (88.140426635742188, 2182.6005859375), (91.058258056640625, 191404.328125), (92.057289123535156, 2374.612060546875), (114.0740966796875, 13654.80859375), (167.05628967285156, 4896.634765625), (169.03448486328125, 2506.48876953125), (193.27836608886719, 2248.108154296875), (267.00103759765625, 4202.70068359375), (268.97894287109375, 32854.64453125), (283.03012084960938, 3592.27197265625), (285.0107421875, 170278.953125), (286.01129150390625, 12335.4775390625), (299.06182861328125, 24611.814453125), (303.0196533203125, 10314.9404296875), (339.04150390625, 4787.998046875), (355.07110595703125, 300405.09375), (356.07147216796875, 48706.0234375), (370.34982299804688, 3471.921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HNGJGZFTQRJUIF-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":3.05e-05,"d":"3.05E-05"},"HNGJGZFTQRJUIF-UHFFFAOYSA-N",43054,{"$nulls":3},"C22H14N2O4",{"$nulls":3},"InChI=1S/C22H14N2O4/c25-19-17(13-9-23-15-7-3-1-5-11(13)15)20(26)22(28)18(21(19)27)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25,28H","HNGJGZFTQRJUIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-16844",370.0953569,"Didemethylasterriquinone D","InChI=1S/C22H14N2O4/c25-19-17(13-9-23-15-7-3-1-5-11(13)15)20(26)22(28)18(21(19)27)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25,28H","HNGJGZFTQRJUIF-UHFFFAOYSA-N","InChI=1S/C22H14N2O4/c25-19-17(13-9-23-15-7-3-1-5-11(13)15)20(26)22(28)18(21(19)27)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25,28H","HNGJGZFTQRJUIF-UHFFFAOYSA-N",0,1,0,452720,"http://pubchem.ncbi.nlm.nih.gov/compound/452720","metacyc","Didemethylasterriquinone D///Quinone D-1///2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3,6-di-1H-indol-3-yl-///3,6-Dihydroxy-2,5-diindol-3'-yl-1,4-benzoquinone///78860-40-9///Didemethylasterriquinone///2,5-dihydroxy-3,6-bis(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione///DDAQ D///AC1L9QHS///AC1Q78A5///SCHEMBL6254420///CTK5E6172///HE277802///2,5-Bis(1H-indol-3-yl)-3,6-dihydroxy-1,4-benzoquinone///2,5-dihydroxy-3,6-bis(1H-indol-3-yl)-1,4-benzoquinone",null,43054,{"$nulls":3},"C22H14N2O4",{"$nulls":3},"InChI=1S/C22H14N2O4/c25-19-17(13-9-23-15-7-3-1-5-11(13)15)20(26)22(28)18(21(19)27)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25,28H","HNGJGZFTQRJUIF-UHFFFAOYSA-N",{"$nulls":5},"CPD-16844",370.0953569,"Didemethylasterriquinone D","InChI=1S/C22H14N2O4/c25-19-17(13-9-23-15-7-3-1-5-11(13)15)20(26)22(28)18(21(19)27)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25,28H","HNGJGZFTQRJUIF-UHFFFAOYSA-N","InChI=1S/C22H14N2O4/c25-19-17(13-9-23-15-7-3-1-5-11(13)15)20(26)22(28)18(21(19)27)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25,28H","HNGJGZFTQRJUIF-UHFFFAOYSA-N",0,1,0,452720,"http://pubchem.ncbi.nlm.nih.gov/compound/452720","metacyc","Didemethylasterriquinone D///Quinone D-1///2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3,6-di-1H-indol-3-yl-///3,6-Dihydroxy-2,5-diindol-3'-yl-1,4-benzoquinone///78860-40-9///Didemethylasterriquinone///2,5-dihydroxy-3,6-bis(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione///DDAQ D///AC1L9QHS///AC1Q78A5///SCHEMBL6254420///CTK5E6172///HE277802///2,5-Bis(1H-indol-3-yl)-3,6-dihydroxy-1,4-benzoquinone///2,5-dihydroxy-3,6-bis(1H-indol-3-yl)-1,4-benzoquinone",null,898,"AN2","WaterND",2067033.165,809979.0697,2.551958739,0.043375975,"371.1161@4.47",0.148159969,4.47]
[371,7.8867676,1640476.375,23.33,"('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', 'positive')","[(51.907379150390625, 1971.197509765625), (60.453704833984375, 2051.5908203125), (61.01141357421875, 3879.79833984375), (61.274402618408203, 1874.650146484375), (73.043693542480469, 3148.7978515625), (73.04779052734375, 93511.875), (79.021652221679688, 2924.236328125), (88.140426635742188, 2182.6005859375), (91.058258056640625, 191404.328125), (92.057289123535156, 2374.612060546875), (114.0740966796875, 13654.80859375), (167.05628967285156, 4896.634765625), (169.03448486328125, 2506.48876953125), (193.27836608886719, 2248.108154296875), (267.00103759765625, 4202.70068359375), (268.97894287109375, 32854.64453125), (283.03012084960938, 3592.27197265625), (285.0107421875, 170278.953125), (286.01129150390625, 12335.4775390625), (299.06182861328125, 24611.814453125), (303.0196533203125, 10314.9404296875), (339.04150390625, 4787.998046875), (355.07110595703125, 300405.09375), (356.07147216796875, 48706.0234375), (370.34982299804688, 3471.921875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_RZIWMSJDPYUACC-LRDNONRASA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":1.17E-5,"d":"1.17E-05"},"RZIWMSJDPYUACC-LRDNONRASA-N",174736,null,null,"No description","C20H18O7",{"$nulls":3},"InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2/t13-,14+,20+/m0/s1","RZIWMSJDPYUACC-LRDNONRASA-N",{"$nulls":6},370.1052529,"Untitled","InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2","RZIWMSJDPYUACC-UHFFFAOYSA-N","InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2/t13-,14+,20+/m0/s1","RZIWMSJDPYUACC-LRDNONRASA-N",0,0,0,{"$nulls":5},174736,null,null,"No description","C20H18O7",{"$nulls":3},"InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2/t13-,14+,20+/m0/s1","RZIWMSJDPYUACC-LRDNONRASA-N",{"$nulls":6},370.1052529,"Untitled","InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2","RZIWMSJDPYUACC-UHFFFAOYSA-N","InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2/t13-,14+,20+/m0/s1","RZIWMSJDPYUACC-LRDNONRASA-N",0,0,0,{"$nulls":5},898,"AN2","WaterND",2067033.165,809979.0697,2.551958739,0.043375975,"371.1161@4.47",0.148159969,4.47]
[371,7.8903918,1217836,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.889404296875, 1768.3826904296875), (54.078548431396484, 1815.928466796875), (61.011375427246094, 3866.4765625), (65.867462158203125, 2178.885986328125), (73.047782897949219, 72967.21875), (74.885833740234375, 1993.1116943359375), (75.026824951171875, 2664.99267578125), (91.058235168457031, 162004.234375), (93.037506103515625, 5157.873046875), (114.07411193847656, 12352.4150390625), (126.39258575439453, 2151.3681640625), (134.62913513183594, 2421.0791015625), (167.05580139160156, 5680.97900390625), (184.88990783691406, 2552.275634765625), (188.80110168457031, 2614.6630859375), (204.33235168457031, 2427.283935546875), (221.51168823242188, 2308.667236328125), (266.99948120117188, 4912.19091796875), (268.9796142578125, 33615.12109375), (283.03182983398438, 2840.75390625), (285.01065063476562, 153172.203125), (286.01223754882812, 8747.4541015625), (299.06137084960938, 16506.75390625), (303.02252197265625, 12960.6015625), (319.87240600585938, 2810.42578125), (355.071044921875, 261305.359375), (356.0718994140625, 36697.734375), (370.35125732421875, 3203.552001953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_CRSFLLTWRCYNNX-QBNNUVSCSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.009889292,"CRSFLLTWRCYNNX-QBNNUVSCSA-N",17924,{"$nulls":3},"C16H18O10",{"$nulls":3},"InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1","CRSFLLTWRCYNNX-QBNNUVSCSA-N",{"$nulls":6},370.0899968,"Fraxin","InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3","CRSFLLTWRCYNNX-UHFFFAOYSA-N","InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1","CRSFLLTWRCYNNX-QBNNUVSCSA-N",0,1,0,5273568,"http://pubchem.ncbi.nlm.nih.gov/compound/5273568","wikidata","Fraxin///524-30-1///FRAXINE///Fraxetin-8-O-glucoside///2H-1-Benzopyran-2-one, 8-(beta-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-///7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one///AC1NRV6B///Fraxin;Fraxoside; Paviin///MLS002473090///CHEMBL293864///MEGxp0_000484///SCHEMBL1227439///STOCK1N-14640///UNII-V7M270Y072///ACon1_000325///CRSFLLTWRCYNNX-QBNNUVSCSA-N///HMS2225L24///ZINC4027246///EINECS 208-355-5///BDBM50428429///C16H18O10///ZINC04027246///MCULE-3801558632///V7M270Y072///NCGC00169184-01///AN-45550///SMR001397192///LS-193365///N1957///X1139///Q-100594///BRD-K31984062-001-01-6///2H-1-Benzopyran-2-one,8-(b-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-///8-(beta-D-Glucopyranosyloxy)-7-hydroxy-6-methoxy-2H-1-benzopyran-2-one///2H-1-Benzopyran-2-one, 8-(.beta.-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-///7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one///InChI=1/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s",null,17924,{"$nulls":3},"C16H18O10",{"$nulls":3},"InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1","CRSFLLTWRCYNNX-QBNNUVSCSA-N",{"$nulls":6},370.0899968,"Fraxin","InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3","CRSFLLTWRCYNNX-UHFFFAOYSA-N","InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1","CRSFLLTWRCYNNX-QBNNUVSCSA-N",0,1,0,5273568,"http://pubchem.ncbi.nlm.nih.gov/compound/5273568","wikidata","Fraxin///524-30-1///FRAXINE///Fraxetin-8-O-glucoside///2H-1-Benzopyran-2-one, 8-(beta-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-///7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one///AC1NRV6B///Fraxin;Fraxoside; Paviin///MLS002473090///CHEMBL293864///MEGxp0_000484///SCHEMBL1227439///STOCK1N-14640///UNII-V7M270Y072///ACon1_000325///CRSFLLTWRCYNNX-QBNNUVSCSA-N///HMS2225L24///ZINC4027246///EINECS 208-355-5///BDBM50428429///C16H18O10///ZINC04027246///MCULE-3801558632///V7M270Y072///NCGC00169184-01///AN-45550///SMR001397192///LS-193365///N1957///X1139///Q-100594///BRD-K31984062-001-01-6///2H-1-Benzopyran-2-one,8-(b-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-///8-(beta-D-Glucopyranosyloxy)-7-hydroxy-6-methoxy-2H-1-benzopyran-2-one///2H-1-Benzopyran-2-one, 8-(.beta.-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-///7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one///InChI=1/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s",null,898,"AN2","WaterND",2067033.165,809979.0697,2.551958739,0.043375975,"371.1161@4.47",0.148159969,4.47]
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3819.81298828125), (161.13330078125, 4065.16552734375), (169.10169982910156, 3724.68017578125), (171.11734008789062, 4817.04150390625), (175.1126708984375, 4517.12109375), (177.16366577148438, 2830.44384765625), (185.13375854492188, 2602.08447265625), (197.13252258300781, 4560.51708984375), (199.14849853515625, 9046.484375), (211.14900207519531, 9990.0556640625), (213.16450500488281, 5624.5458984375), (215.14247131347656, 2655.2880859375), (217.16053771972656, 2326.0478515625), (225.1641845703125, 9437.166015625), (234.20881652832031, 2588.193603515625), (239.18048095703125, 4444.40966796875), (253.19598388671875, 4481.208984375), (261.25717163085938, 9867.6455078125), (295.24368286132812, 3089.5927734375), (379.33712768554688, 50466.92578125), (380.3387451171875, 9413.5302734375)]","/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]",0.03574136,"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},396.339216,"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},396.339216,"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,"AN2","WaterND",-2104174.255,605124.9232,-3.477255976,0.013186547,"397.3332@7.97",0.071480245,7.97]
[397,9.3000307,785366.1875,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(55.055046081542969, 2432.944580078125), (57.070781707763672, 9186.619140625), (61.380233764648438, 2131.413818359375), (67.055122375488281, 3858.343994140625), (69.070953369140625, 21620.462890625), (71.086334228515625, 10624.4296875), (77.005157470703125, 2251.23583984375), (79.054710388183594, 2848.947998046875), (81.07086181640625, 22161.5), (83.086418151855469, 8847.4970703125), (85.101974487304688, 2906.470947265625), (93.070541381835938, 4422.24072265625), (95.086532592773438, 22465.642578125), (97.065383911132812, 9058.5888671875), (97.101898193359375, 8658.005859375), (105.07060241699219, 2680.03076171875), (107.08615875244141, 4098.5048828125), (109.10166168212891, 12869.9609375), (110.12336730957031, 2606.5283203125), (111.11744689941406, 9410.69140625), (121.10211944580078, 4758.23876953125), (123.11732482910156, 3242.8193359375), (133.10160827636719, 3063.958740234375), (135.11712646484375, 13218.759765625), (147.11734008789062, 5092.73388671875), (149.09634399414062, 4388.41455078125), (149.13310241699219, 9196.2138671875), (157.10101318359375, 3072.156494140625), (161.09654235839844, 13161.67578125), (163.11190795898438, 5500.99755859375), (163.14849853515625, 12045.556640625), (165.20625305175781, 2834.170654296875), (175.112060546875, 10649.91015625), (175.40310668945312, 2593.404541015625), (177.16433715820312, 11483.1416015625), (183.11795043945312, 3091.868408203125), (191.18020629882812, 2869.389892578125), (211.14834594726562, 3775.14306640625), (261.25897216796875, 11728.69921875), (379.33615112304688, 14760.2529296875)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ZEPNVCGPJXYABB-LOIOQLKMSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.024003547,"ZEPNVCGPJXYABB-LOIOQLKMSA-N",153193,"CHEBI:52972","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52972","A 3beta-sterol having double bonds in the 5- and 7-positions and a methylene group at position 24.","C28H44O","HMDB06848","http://www.hmdb.ca/metabolites/HMDB06848",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/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1","ZEPNVCGPJXYABB-LOIOQLKMSA-N",null,"C15780","http://www.genome.jp/dbget-bin/www_bget?C15780","LMST01030135","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01030135","CPD-700",396.339216,"5-dehydroepisterol","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/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3","ZEPNVCGPJXYABB-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/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1","ZEPNVCGPJXYABB-LOIOQLKMSA-N",0,1,0,10894570,"http://pubchem.ncbi.nlm.nih.gov/compound/10894570","lipidmaps///wikidata///metacyc///chebi///hmdb","5-dehydroepisterol///ergosta-5,7,24(28)-trien-3beta-ol///24-methylene-cholesta-5,7-dien-3beta-ol///5,7,24(28)-Ergostatrienol///5-dehydro episterol///SCHEMBL965835///CHEBI:52972///HMDB06848///LMST01030135///campesta-7,24(28)-dien-3|A-ol///Campesta-7,24(28)-dien-3beta-ol///ergosta-5,7,24(28)-trien-3|A-ol///PL017951///24-Methylcholesta-5,7,24(28)-trienol///C15780///(1S,2R,5S,11R,14R,15R)-2,15-DIMETHYL-14-[(2R)-6-METHYL-5-METHYLIDENEHEPTAN-2-YL]TETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-7,9-DIEN-5-OL///23582-83-4",null,153193,"CHEBI:52972","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52972","A 3beta-sterol having double bonds in the 5- and 7-positions and a methylene group at position 24.","C28H44O","HMDB06848","http://www.hmdb.ca/metabolites/HMDB06848",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/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1","ZEPNVCGPJXYABB-LOIOQLKMSA-N",null,"C15780","http://www.genome.jp/dbget-bin/www_bget?C15780","LMST01030135","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01030135","CPD-700",396.339216,"5-dehydroepisterol","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/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3","ZEPNVCGPJXYABB-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/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1","ZEPNVCGPJXYABB-LOIOQLKMSA-N",0,1,0,10894570,"http://pubchem.ncbi.nlm.nih.gov/compound/10894570","lipidmaps///wikidata///metacyc///chebi///hmdb","5-dehydroepisterol///ergosta-5,7,24(28)-trien-3beta-ol///24-methylene-cholesta-5,7-dien-3beta-ol///5,7,24(28)-Ergostatrienol///5-dehydro episterol///SCHEMBL965835///CHEBI:52972///HMDB06848///LMST01030135///campesta-7,24(28)-dien-3|A-ol///Campesta-7,24(28)-dien-3beta-ol///ergosta-5,7,24(28)-trien-3|A-ol///PL017951///24-Methylcholesta-5,7,24(28)-trienol///C15780///(1S,2R,5S,11R,14R,15R)-2,15-DIMETHYL-14-[(2R)-6-METHYL-5-METHYLIDENEHEPTAN-2-YL]TETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-7,9-DIEN-5-OL///23582-83-4",null,2505,"AN2","WaterND",-2104174.255,605124.9232,-3.477255976,0.013186547,"397.3332@7.97",0.071480245,7.97]
[397,9.3129771,963535,23.33,"('positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(52.523399353027344, 2348.274169921875), (57.070652008056641, 12316.234375), (59.201313018798828, 1942.147705078125), (67.05487060546875, 4837.064453125), (69.070770263671875, 22777.390625), (71.086395263671875, 8421.36328125), (73.550651550292969, 2100.117919921875), (76.083671569824219, 2147.97900390625), (79.0546875, 2915.65185546875), (80.241470336914062, 2412.32373046875), (81.070693969726562, 33140.9140625), (83.086204528808594, 12733.1240234375), (93.070259094238281, 9920.2255859375), (95.086112976074219, 26584.794921875), (97.065193176269531, 14522.9814453125), (97.101585388183594, 15327.130859375), (105.07025146484375, 3608.210693359375), (107.08595275878906, 6083.11669921875), (109.0650634765625, 4953.755859375), (109.10162353515625, 15367.4033203125), (111.11717224121094, 2697.33349609375), (119.08559417724609, 3096.86376953125), (121.06486511230469, 3099.462158203125), (121.10136413574219, 5307.47412109375), (123.08108520507812, 2651.396728515625), (123.11726379394531, 5356.361328125), (125.13230133056641, 3797.6572265625), (133.10130310058594, 3444.30029296875), (135.11727905273438, 18271.767578125), (137.70735168457031, 2467.9580078125), (141.65553283691406, 2455.197265625), (147.08029174804688, 4200.86669921875), (147.11717224121094, 5355.8759765625), (149.09591674804688, 3827.3291015625), (149.13264465332031, 4847.505859375), (159.11570739746094, 2768.90087890625), (161.09663391113281, 13211.83203125), (161.13304138183594, 4012.376220703125), (163.11201477050781, 5317.50341796875), (163.14802551269531, 12730.513671875), (171.11607360839844, 2917.19140625), (173.09596252441406, 3073.96875), (175.11163330078125, 15440.3408203125), (177.16387939453125, 5688.8203125), (185.13284301757812, 3335.2255859375), (189.12832641601562, 2823.568603515625), (197.13107299804688, 2435.693603515625), (211.14790344238281, 2507.617919921875), (217.42218017578125, 3274.47265625), (231.17340087890625, 2558.333740234375), (261.25747680664062, 15743.9658203125), (379.33572387695312, 16577.84375), (396.36651611328125, 2706.40283203125), (397.13619995117188, 4760.06005859375)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_OBXMQPZPFUXHDL-FQPCFBMWSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.028967393,"OBXMQPZPFUXHDL-FQPCFBMWSA-N",85751,{"$nulls":3},"C23H41NO3",{"$nulls":3},"InChI=1S/C23H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h8-9,11-12,20,22H,4-7,10,13-19H2,1-3H3,(H,24,25)(H,26,27)/b9-8-,12-11-/t22-/m0/s1","OBXMQPZPFUXHDL-FQPCFBMWSA-N",{"$nulls":3},"LMFA08020121","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA08020121",null,379.3086442,"N-linoleoyl valine","InChI=1S/C23H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h8-9,11-12,20,22H,4-7,10,13-19H2,1-3H3,(H,24,25)(H,26,27)","OBXMQPZPFUXHDL-UHFFFAOYSA-N","InChI=1S/C23H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h8-9,11-12,20,22H,4-7,10,13-19H2,1-3H3,(H,24,25)(H,26,27)/b9-8-,12-11-/t22-/m0/s1","OBXMQPZPFUXHDL-FQPCFBMWSA-N",0,1,0,52922069,"http://pubchem.ncbi.nlm.nih.gov/compound/52922069","lipidmaps","N-linoleoyl valine///N-(9Z,12Z-octadecadienoyl)-valine///SCHEMBL15285248///LMFA08020121",null,85751,{"$nulls":3},"C23H41NO3",{"$nulls":3},"InChI=1S/C23H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h8-9,11-12,20,22H,4-7,10,13-19H2,1-3H3,(H,24,25)(H,26,27)/b9-8-,12-11-/t22-/m0/s1","OBXMQPZPFUXHDL-FQPCFBMWSA-N",{"$nulls":3},"LMFA08020121","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA08020121",null,379.3086442,"N-linoleoyl valine","InChI=1S/C23H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h8-9,11-12,20,22H,4-7,10,13-19H2,1-3H3,(H,24,25)(H,26,27)","OBXMQPZPFUXHDL-UHFFFAOYSA-N","InChI=1S/C23H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h8-9,11-12,20,22H,4-7,10,13-19H2,1-3H3,(H,24,25)(H,26,27)/b9-8-,12-11-/t22-/m0/s1","OBXMQPZPFUXHDL-FQPCFBMWSA-N",0,1,0,52922069,"http://pubchem.ncbi.nlm.nih.gov/compound/52922069","lipidmaps","N-linoleoyl valine///N-(9Z,12Z-octadecadienoyl)-valine///SCHEMBL15285248///LMFA08020121",null,2505,"AN2","WaterND",-2104174.255,605124.9232,-3.477255976,0.013186547,"397.3332@7.97",0.071480245,7.97]
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'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive', 'positive')","[(53.003242492675781, 3011.198974609375), (53.039619445800781, 2715.6201171875), (53.255306243896484, 2143.923828125), (53.753669738769531, 2078.279052734375), (55.055187225341797, 14789.78515625), (57.070945739746094, 51577.9921875), (59.287796020507812, 2073.9296875), (67.055282592773438, 8358.9521484375), (69.070816040039062, 52865.40234375), (71.086410522460938, 53420.78125), (81.070793151855469, 59245.5234375), (83.086372375488281, 44771.09375), (84.089881896972656, 2672.41748046875), (85.102104187011719, 48157.0), (91.055099487304688, 14116.1708984375), (93.070686340332031, 11898.759765625), (95.086288452148438, 72307.2734375), (97.101860046386719, 60200.51171875), (105.07066345214844, 4215.58056640625), (107.08608245849609, 6317.265625), (109.10169219970703, 68896.984375), (111.11737060546875, 45647.078125), (116.86804962158203, 2255.6787109375), (121.06531524658203, 907086.5625), (122.06845092773438, 30845.185546875), (123.11730194091797, 37377.19921875), (125.13324737548828, 29962.6015625), (133.06536865234375, 12670.1484375), (135.07099914550781, 5134.18310546875), (135.08084106445312, 66863.0234375), (135.09037780761719, 4987.3388671875), (135.11715698242188, 26764.607421875), (137.13307189941406, 27341.1640625), (139.14901733398438, 4630.72705078125), (147.08088684082031, 98884.875), (147.11705017089844, 4563.00634765625), (149.09664916992188, 17396.376953125), (149.13287353515625, 15059.080078125), (150.77137756347656, 2241.900634765625), (151.14842224121094, 22845.158203125), (153.16389465332031, 4807.9375), (159.08116149902344, 5254.62451171875), (161.09652709960938, 51758.66796875), (161.13287353515625, 2704.1328125), (162.09944152832031, 3112.923095703125), (163.11241149902344, 5705.52587890625), (163.14897155761719, 4242.83251953125), (165.1641845703125, 60450.8828125), (167.179931640625, 3115.531005859375), (173.09666442871094, 17194.318359375), (175.112060546875, 34768.73828125), (175.14842224121094, 2822.116455078125), (177.12814331054688, 3119.781005859375), (179.17964172363281, 41423.37890625), (180.1839599609375, 3102.946533203125), (187.11233520507812, 4243.31982421875), (189.12786865234375, 5731.1220703125), (193.19537353515625, 14783.283203125), (201.12774658203125, 9982.244140625), (203.1441650390625, 5639.8994140625), (207.21156311035156, 11592.29296875), (213.030517578125, 3021.106689453125), (214.63082885742188, 2802.876953125), (215.14308166503906, 14543.080078125), (215.17890930175781, 2907.757080078125), (217.15884399414062, 12101.9755859375), (219.17416381835938, 2808.184326171875), (219.21168518066406, 3348.970947265625), (229.15870666503906, 15428.642578125), (231.17570495605469, 10553.90234375), (243.17491149902344, 15761.7939453125), (257.19097900390625, 29455.447265625), (261.22222900390625, 4556.22021484375), (263.2735595703125, 15417.392578125), (271.2061767578125, 12532.4951171875), (275.27349853515625, 30704.125), (285.22036743164062, 4216.76171875), (289.29025268554688, 3502.05859375), (299.23757934570312, 3822.598876953125), (301.2540283203125, 3746.3759765625), (310.1343994140625, 3064.1728515625), (313.25204467773438, 17410.73046875), (327.27005004882812, 11335.076171875), (360.75869750976562, 3100.388671875), (375.48440551757812, 2817.07666015625), (396.33529663085938, 5146.7578125), (397.1795654296875, 3256.59814453125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_XQFJZHAVTPYDIQ-BIADAZNZSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.531009433,"XQFJZHAVTPYDIQ-BIADAZNZSA-N",142974,{"$nulls":3},"C28H44O",{"$nulls":3},"InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h8-10,12-13,19-20,22,25-27,29H,7,11,14-18H2,1-6H3/b10-9+,13-12-/t20-,22+,25-,26+,27-,28+/m0/s1","XQFJZHAVTPYDIQ-BIADAZNZSA-N",{"$nulls":3},"LMST03010015","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03010015",null,396.339216,"previtamin D2 / preergocalciferol","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-BIADAZNZSA-N",0,1,0,9547229,"http://pubchem.ncbi.nlm.nih.gov/compound/9547229","lipidmaps","previtamin D2 / preergocalciferol///(6Z,24E)-(3S)-9,10-seco-5(10),6,8,22-ergostatetraen-3-ol///LMST03010015",null,142974,{"$nulls":3},"C28H44O",{"$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-BIADAZNZSA-N",{"$nulls":3},"LMST03010015","http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST03010015",null,396.339216,"previtamin D2 / preergocalciferol","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-BIADAZNZSA-N",0,1,0,9547229,"http://pubchem.ncbi.nlm.nih.gov/compound/9547229","lipidmaps","previtamin D2 / preergocalciferol///(6Z,24E)-(3S)-9,10-seco-5(10),6,8,22-ergostatetraen-3-ol///LMST03010015",null,2505,"AN2","WaterND",-2104174.255,605124.9232,-3.477255976,0.013186547,"397.3332@7.97",0.071480245,7.97]
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(67.055091857910156, 2383.869873046875), (69.070823669433594, 16639.470703125), (69.437110900878906, 1976.6187744140625), (69.468063354492188, 1988.357666015625), (69.554275512695312, 1967.206787109375), (71.086563110351562, 2400.901611328125), (79.054916381835938, 4651.51708984375), (81.070594787597656, 15585.4287109375), (83.049774169921875, 9320.2060546875), (83.086212158203125, 14318.8603515625), (92.136032104492188, 3328.426025390625), (93.071060180664062, 3091.479736328125), (95.086135864257812, 14418.4814453125), (97.065536499023438, 116840.7265625), (97.101585388183594, 11525.2451171875), (107.08589172363281, 4959.59814453125), (109.06542205810547, 125899.015625), (109.10205078125, 17728.294921875), (119.08638000488281, 3333.72509765625), (121.10153198242188, 5125.451171875), (123.08088684082031, 8829.7509765625), (123.1171875, 4838.748046875), (125.13283538818359, 2481.296630859375), (133.10147094726562, 3976.031005859375), (135.11735534667969, 4431.3642578125), (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_MECHNRXZTMCUDQ-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.65070169,"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},396.339216,"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",{"$nulls":6},396.339216,"VITAMIN D2","InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3","MECHNRXZTMCUDQ-UHFFFAOYSA-N","InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3","MECHNRXZTMCUDQ-UHFFFAOYSA-N",0,1,0,3249,"http://pubchem.ncbi.nlm.nih.gov/compound/3249","msmls","VITAMIN D2///Mykostin///Viosterol///50-14-6///AC1L1FIE///Ergocalciferol: Vitamin D///CALCIFEROL, U.S.P.///CALCIFEROL IN A GELATIN MATRIX///VITAMIN D2 WATER DISPERSABLE U.S.P.///SCHEMBL3228643///3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol///Cyclohexanol, 4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1S,3Z)-///MCULE-6975405195///AN-15046///LP070148///2,4-Thiazolidinedione, 5-[[3-(trifluoromethyl)phenyl]methylene]-, (5Z)-///3-[2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol///3-[2-[7a-methyl-1-(1,4,5-trimethylhex-2-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol",null,2505,"AN2","WaterND",-2104174.255,605124.9232,-3.477255976,0.013186547,"397.3332@7.97",0.071480245,7.97]
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It is isolated from the leaves of Aloe barbadensis and exhibits anti-inflammatory activity.","C29H32O10",{"$nulls":3},"InChI=1S/C29H32O10/c1-15-11-20(36-3)24(27-23(15)19(32)13-18(37-27)12-16(2)31)28-29(26(35)25(34)21(14-30)38-28)39-22(33)10-9-17-7-5-4-6-8-17/h4-11,13,16,21,25-26,28-31,34-35H,12,14H2,1-3H3/b10-9+/t16-,21-,25-,26+,28+,29-/m1/s1","YDJIHVUNYBLYLF-CNYNUZHASA-N",{"$nulls":6},540.1995472,"UNII-9611Y0JY0W","InChI=1S/C29H32O10/c1-15-11-20(36-3)24(27-23(15)19(32)13-18(37-27)12-16(2)31)28-29(26(35)25(34)21(14-30)38-28)39-22(33)10-9-17-7-5-4-6-8-17/h4-11,13,16,21,25-26,28-31,34-35H,12,14H2,1-3H3","YDJIHVUNYBLYLF-UHFFFAOYSA-N","InChI=1S/C29H32O10/c1-15-11-20(36-3)24(27-23(15)19(32)13-18(37-27)12-16(2)31)28-29(26(35)25(34)21(14-30)38-28)39-22(33)10-9-17-7-5-4-6-8-17/h4-11,13,16,21,25-26,28-31,34-35H,12,14H2,1-3H3/b10-9+/t16-,21-,25-,26+,28+,29-/m1/s1","YDJIHVUNYBLYLF-CNYNUZHASA-N",0,1,0,9958939,"http://pubchem.ncbi.nlm.nih.gov/compound/9958939","chebi","UNII-9611Y0JY0W///CHEBI:65388///(1S)-1,5-anhydro-1-{2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxo-4H-chromen-8-yl}-2-O-[(2E)-3-phenylprop-2-enoyl]-D-glucitol///8-[C-beta-D-[2-O-(E)-cinnamoyl]glucopyranosyl]-2-[(R)-2-hydroxypropyl]-7-methoxy-5-methylchromone///Aloe C-glucosylchromone///Methyl aloesinyl cinnamate///CHEMBL517930///9611Y0JY0W///8-(2-O-Cinnamoyl-beta-D-glucopyranosyl)-2-[(R)-2-hydroxypropyl]-7-methoxy-5-methylchromone///175413-23-7///4H-1-Benzopyran-4-one, 2-((2R)-2-hydroxypropyl)-7-methoxy-5-methyl-8-(2-O-((2E)-1-oxo-3-phenyl-2-propen-1-yl)-beta-D-glucopyranosyl)-///4H-1-Benzopyran-4-one, 2-((2R)-2-hydroxypropyl)-7-methoxy-5-methyl-8-(2-O-((2E)-1-oxo-3-phenyl-2-propenyl)-beta-D-glucopyranosyl)-///4H-1-Benzopyran-4-one, 2-(2-hydroxypropyl)-7-methoxy-5-methyl-8-((E)-2-O-(1-oxo-3-phenyl-2-propenyl)-beta-D-glucopyranosyl)-, (R)-",null,146376,"CHEBI:65388","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65388","A C-glycosyl compound consisting of 2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4H-chromen-4-one substituted by a beta-D-[2-O-(E)-cinnamoyl]glucopyranosyl residue at position 8 via a C-glycosidic linkage. It is isolated from the leaves of Aloe barbadensis and exhibits anti-inflammatory activity.","C29H32O10",{"$nulls":3},"InChI=1S/C29H32O10/c1-15-11-20(36-3)24(27-23(15)19(32)13-18(37-27)12-16(2)31)28-29(26(35)25(34)21(14-30)38-28)39-22(33)10-9-17-7-5-4-6-8-17/h4-11,13,16,21,25-26,28-31,34-35H,12,14H2,1-3H3/b10-9+/t16-,21-,25-,26+,28+,29-/m1/s1","YDJIHVUNYBLYLF-CNYNUZHASA-N",{"$nulls":6},540.1995472,"UNII-9611Y0JY0W","InChI=1S/C29H32O10/c1-15-11-20(36-3)24(27-23(15)19(32)13-18(37-27)12-16(2)31)28-29(26(35)25(34)21(14-30)38-28)39-22(33)10-9-17-7-5-4-6-8-17/h4-11,13,16,21,25-26,28-31,34-35H,12,14H2,1-3H3","YDJIHVUNYBLYLF-UHFFFAOYSA-N","InChI=1S/C29H32O10/c1-15-11-20(36-3)24(27-23(15)19(32)13-18(37-27)12-16(2)31)28-29(26(35)25(34)21(14-30)38-28)39-22(33)10-9-17-7-5-4-6-8-17/h4-11,13,16,21,25-26,28-31,34-35H,12,14H2,1-3H3/b10-9+/t16-,21-,25-,26+,28+,29-/m1/s1","YDJIHVUNYBLYLF-CNYNUZHASA-N",0,1,0,9958939,"http://pubchem.ncbi.nlm.nih.gov/compound/9958939","chebi","UNII-9611Y0JY0W///CHEBI:65388///(1S)-1,5-anhydro-1-{2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxo-4H-chromen-8-yl}-2-O-[(2E)-3-phenylprop-2-enoyl]-D-glucitol///8-[C-beta-D-[2-O-(E)-cinnamoyl]glucopyranosyl]-2-[(R)-2-hydroxypropyl]-7-methoxy-5-methylchromone///Aloe C-glucosylchromone///Methyl aloesinyl cinnamate///CHEMBL517930///9611Y0JY0W///8-(2-O-Cinnamoyl-beta-D-glucopyranosyl)-2-[(R)-2-hydroxypropyl]-7-methoxy-5-methylchromone///175413-23-7///4H-1-Benzopyran-4-one, 2-((2R)-2-hydroxypropyl)-7-methoxy-5-methyl-8-(2-O-((2E)-1-oxo-3-phenyl-2-propen-1-yl)-beta-D-glucopyranosyl)-///4H-1-Benzopyran-4-one, 2-((2R)-2-hydroxypropyl)-7-methoxy-5-methyl-8-(2-O-((2E)-1-oxo-3-phenyl-2-propenyl)-beta-D-glucopyranosyl)-///4H-1-Benzopyran-4-one, 2-(2-hydroxypropyl)-7-methoxy-5-methyl-8-((E)-2-O-(1-oxo-3-phenyl-2-propenyl)-beta-D-glucopyranosyl)-, (R)-",null,656,"AN2","WaterND",-8967333.553,1480792.324,-6.055767179,0.000918781,"563.1940@4.62",0.015071502,4.62]
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(105.53054046630859, 9213.560546875), (107.95106506347656, 43276.1015625), (111.96873474121094, 14205.7373046875), (112.96723937988281, 14357.826171875), (113.9642333984375, 113798.59375), (120.02407836914062, 19164.87890625), (125.96175384521484, 16744.345703125), (130.05039978027344, 11412.5302734375), (130.06573486328125, 221914.953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_HXEACLLIILLPRG-UHFFFAOYSA-N.h5",5,1.007276,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.044843159,"HXEACLLIILLPRG-UHFFFAOYSA-N",45466,"CHEBI:36110///CHEBI:17964","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36110///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17964","A piperidinecarboxylate that is the  conjugate base of pipecolic acid.///A piperidinemonocarboxylic acid in which the carboxy group is located at position C-2.","C6H11NO2","HMDB00070","http://www.hmdb.ca/metabolites/HMDB00070",null,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)","HXEACLLIILLPRG-UHFFFAOYSA-N",{"$nulls":6},129.0789786,"piperidine-2-carboxylic acid","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)","HXEACLLIILLPRG-UHFFFAOYSA-N","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)","HXEACLLIILLPRG-UHFFFAOYSA-N",0,1,0,849,"http://pubchem.ncbi.nlm.nih.gov/compound/849","chebi///msmls///wikidata///hmdb","piperidine-2-carboxylic acid///DL-Pipecolinic acid///Pipecolic acid///Pipecolinic acid///535-75-1///2-PIPERIDINECARBOXYLIC ACID///Homoproline///pipecolate///Dihydrobaikiane///4043-87-2///Piperolinic acid///DL-Pipecolic acid///Hexahydropicolinic acid///DL-Homoproline///Acide pipecolique///2-Carboxypiperidine///Pipecolinate///Piperolinate///a-Pipecolinate///Pipecolic acid free base///DL-Pipecolinate///L-PipecolicAcid///(+/-)-Pipecolic acid///.alpha.-Pipecolinic acid///l(-)-pipecolinic acid///DL-Pipecolate///h-dl-homopro-oh///DL-PipecolicAcid///alpha-Pipecolinate///Hexahydropicolinate///(+/-)-2-Piperidinecarboxylic Acid///a-Pipecolinic acid///2-piperidinic acid///2-Pipecolinic acid///dl-2-piperidinecarboxylic acid///Pipecolic acid, L-///Acide piperidine-carboxylique-2///(+/-)-Pipecolate///alpha-Pipecolinic acid///(+/-)-Pipecolinate///2-Piperidinecarboxylate///Hexahydro-2-picolinate///(+/-)-Pipecolinic acid///(D)-(+)-Pipercolicacid///DL-2-Piperidinecarboxylate///Hexahydro-2-picolinic acid///Acide pipecolique [French]///2-Piperidinylcarboxylic acid///(RS)-2-Piperidinecarboxylate///Pipecolic acid, (S)-(-)-///dl-piperidine-2-carboxylic acid///(+/-)-2-Piperidinecarboxylate///CHEBI:17964///()-Piperidine-2-carboxylic acid///(RS)-2-Piperidinecarboxylic acid///DL-Pipecolinicacid///HXEACLLIILLPRG-UHFFFAOYSA-N///2-Piperidinecarboxylic acid, (S)-///EINECS 208-616-3///EINECS 223-737-1///(l)-pipecolic acid///(+/-)-Piperidine-2-carboxylic acid///MFCD00064347///NSC 17125///(.+/-.)-2-Piperidinecarboxylic acid///Acide piperidine-carboxylique-2 [French]///DL-Pipecolic Acid-d9///ST50680410///5107-10-8///2-Piperidinecarboxylic acid hydrochloride///83680-83-5///pipecoloic acid///MFCD00005981///h-dl-hopro-oh///L -Pipecolinicacid///dl-pipercolinic acid///DL -Pipecolinic acid///PubChem7628///PubChem7717///PIPERCOLIC ACID///(+/-) pipecolic acid///ACMC-209e4d///AC1L1A5W///AC1Q5UG0///AC1Q74GD///AC1Q74GE///Pipecolic acid, L-(-)-///2-piperidine carboxylic acid///NCIOpen2_001582///SCHEMBL22016///P45850_ALDRICH///2-Piperidinecarboxylic acid #///CHEMBL308408///L -2-Piperidinecarboxylic acid///Jsp003520///Jsp005823///Jsp006996///(+,-)-PIPECOLIC ACID///HMDB00070///HXEACLLIILLPRG-UHFFFAOYSA-///rac piperidine-2-carboxylic acid///DL-PIPECOLINIC ACID,99%///(L)-2-Piperidine carboxylic acid///DL-Pipecolic acid; DL-Homoproline///ACT04791///ACT09684///NSC17125///NSC93089///AC-691///ANW-31801///AR-1I7029///BBL034710///FC1296///NSC-17125///NSC-93089///AKOS000120345///AKOS016050399///AM90343///AN-1376///AN-1377///CS18433///EBD2205622///LS20780///MCULE-6801625058///PS-5851///RL03551///RP19855///69470-51-5 (mono-potassium salt)///2-Piperidinecarboxylic acid, (.+/-.)-///AK-35539///AN-15611///AN-35983///BC200281///BC226798///BR-35539///HE000518///HE349734///HE349735///HE389402///KB-50361///KB-59736///SC-04307///SY002975///TL806099///AB1001491///AB1002738///DB-038159///LS-109824///ST2419796///TR-016150///TX-017916///A5640///FT-0601107///FT-0601108///FT-0613361///FT-0625508///P0442///EN300-20680///A10096///A12890///A23910///M-3453///Y-8842///2-Piperidinecarboxylic acid, labeled with tritium///100304-EP2277565A2///100304-EP2277566A2///100304-EP2277567A1///100304-EP2277568A2///100304-EP2277569A2///100304-EP2277570A2///100304-EP2277898A2///100304-EP2287167A1///100304-EP2292280A1///100304-EP2295410A1///100304-EP2301939A1///I04-0496///I04-0497///I12-0019///I12-0517///I13-0001///T5889132///W-106353///W-111701///F2191-0193///DL-Homoproline; DL-Pipecolinic Acid; DL-2-Piperidinecarboxylic acid///InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)///119678-10-3",null,45466,"CHEBI:36110///CHEBI:17964","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36110///http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17964","A piperidinecarboxylate that is the  conjugate base of pipecolic acid.///A piperidinemonocarboxylic acid in which the carboxy group is located at position C-2.","C6H11NO2","HMDB00070","http://www.hmdb.ca/metabolites/HMDB00070",null,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)","HXEACLLIILLPRG-UHFFFAOYSA-N",{"$nulls":6},129.0789786,"piperidine-2-carboxylic acid","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)","HXEACLLIILLPRG-UHFFFAOYSA-N","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)","HXEACLLIILLPRG-UHFFFAOYSA-N",0,1,0,849,"http://pubchem.ncbi.nlm.nih.gov/compound/849","chebi///msmls///wikidata///hmdb","piperidine-2-carboxylic acid///DL-Pipecolinic acid///Pipecolic acid///Pipecolinic acid///535-75-1///2-PIPERIDINECARBOXYLIC ACID///Homoproline///pipecolate///Dihydrobaikiane///4043-87-2///Piperolinic acid///DL-Pipecolic acid///Hexahydropicolinic acid///DL-Homoproline///Acide pipecolique///2-Carboxypiperidine///Pipecolinate///Piperolinate///a-Pipecolinate///Pipecolic acid free base///DL-Pipecolinate///L-PipecolicAcid///(+/-)-Pipecolic acid///.alpha.-Pipecolinic acid///l(-)-pipecolinic acid///DL-Pipecolate///h-dl-homopro-oh///DL-PipecolicAcid///alpha-Pipecolinate///Hexahydropicolinate///(+/-)-2-Piperidinecarboxylic Acid///a-Pipecolinic acid///2-piperidinic acid///2-Pipecolinic acid///dl-2-piperidinecarboxylic acid///Pipecolic acid, L-///Acide piperidine-carboxylique-2///(+/-)-Pipecolate///alpha-Pipecolinic acid///(+/-)-Pipecolinate///2-Piperidinecarboxylate///Hexahydro-2-picolinate///(+/-)-Pipecolinic acid///(D)-(+)-Pipercolicacid///DL-2-Piperidinecarboxylate///Hexahydro-2-picolinic acid///Acide pipecolique [French]///2-Piperidinylcarboxylic acid///(RS)-2-Piperidinecarboxylate///Pipecolic acid, (S)-(-)-///dl-piperidine-2-carboxylic acid///(+/-)-2-Piperidinecarboxylate///CHEBI:17964///()-Piperidine-2-carboxylic acid///(RS)-2-Piperidinecarboxylic acid///DL-Pipecolinicacid///HXEACLLIILLPRG-UHFFFAOYSA-N///2-Piperidinecarboxylic acid, (S)-///EINECS 208-616-3///EINECS 223-737-1///(l)-pipecolic acid///(+/-)-Piperidine-2-carboxylic acid///MFCD00064347///NSC 17125///(.+/-.)-2-Piperidinecarboxylic acid///Acide piperidine-carboxylique-2 [French]///DL-Pipecolic Acid-d9///ST50680410///5107-10-8///2-Piperidinecarboxylic acid hydrochloride///83680-83-5///pipecoloic acid///MFCD00005981///h-dl-hopro-oh///L -Pipecolinicacid///dl-pipercolinic acid///DL -Pipecolinic acid///PubChem7628///PubChem7717///PIPERCOLIC ACID///(+/-) pipecolic acid///ACMC-209e4d///AC1L1A5W///AC1Q5UG0///AC1Q74GD///AC1Q74GE///Pipecolic acid, L-(-)-///2-piperidine carboxylic acid///NCIOpen2_001582///SCHEMBL22016///P45850_ALDRICH///2-Piperidinecarboxylic acid #///CHEMBL308408///L -2-Piperidinecarboxylic acid///Jsp003520///Jsp005823///Jsp006996///(+,-)-PIPECOLIC ACID///HMDB00070///HXEACLLIILLPRG-UHFFFAOYSA-///rac piperidine-2-carboxylic acid///DL-PIPECOLINIC ACID,99%///(L)-2-Piperidine carboxylic acid///DL-Pipecolic acid; DL-Homoproline///ACT04791///ACT09684///NSC17125///NSC93089///AC-691///ANW-31801///AR-1I7029///BBL034710///FC1296///NSC-17125///NSC-93089///AKOS000120345///AKOS016050399///AM90343///AN-1376///AN-1377///CS18433///EBD2205622///LS20780///MCULE-6801625058///PS-5851///RL03551///RP19855///69470-51-5 (mono-potassium salt)///2-Piperidinecarboxylic acid, (.+/-.)-///AK-35539///AN-15611///AN-35983///BC200281///BC226798///BR-35539///HE000518///HE349734///HE349735///HE389402///KB-50361///KB-59736///SC-04307///SY002975///TL806099///AB1001491///AB1002738///DB-038159///LS-109824///ST2419796///TR-016150///TX-017916///A5640///FT-0601107///FT-0601108///FT-0613361///FT-0625508///P0442///EN300-20680///A10096///A12890///A23910///M-3453///Y-8842///2-Piperidinecarboxylic acid, labeled with tritium///100304-EP2277565A2///100304-EP2277566A2///100304-EP2277567A1///100304-EP2277568A2///100304-EP2277569A2///100304-EP2277570A2///100304-EP2277898A2///100304-EP2287167A1///100304-EP2292280A1///100304-EP2295410A1///100304-EP2301939A1///I04-0496///I04-0497///I12-0019///I12-0517///I13-0001///T5889132///W-106353///W-111701///F2191-0193///DL-Homoproline; DL-Pipecolinic Acid; DL-2-Piperidinecarboxylic acid///InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)///119678-10-3",null,4025,"AN2","WaterND",-769176.1784,278610.2454,-2.760760565,0.032820983,"130.0876@3.10",0.12380798,3.1]
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ESTER///ST45135263///EN300-27635///W-2066///T5870681",null,54440,{"$nulls":3},"C8H12O4","HMDB34851","http://www.hmdb.ca/metabolites/HMDB34851",null,"InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3","JGFBKJBAYISHAG-UHFFFAOYSA-N",{"$nulls":6},172.0735589,"Ethyl 2,4-dioxohexanoate","InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3","JGFBKJBAYISHAG-UHFFFAOYSA-N","InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3","JGFBKJBAYISHAG-UHFFFAOYSA-N",0,1,0,61590,"http://pubchem.ncbi.nlm.nih.gov/compound/61590","hmdb","Ethyl 2,4-dioxohexanoate///13246-52-1///Ethyl propionyl pyruvate///Ethyl beta-propionylpyruvate///Hexanoic acid, 2,4-dioxo-, ethyl ester///Ethyl 2,4-diketocaproate///FEMA No. 3278///UNII-9064NS087D///EINECS 236-228-4///2,4-Dioxohexanoic acid, ethyl ester///SBB026562///Ethyl propionylpyruvate///ethyl2,4-dioxohexanoate///AC1L1VJB///AC1Q31XU///Ethyl-2,4-dioxo hexanoate///SCHEMBL1178944///CTK4B7941///JGFBKJBAYISHAG-UHFFFAOYSA-N///2,4-dioxohexanoic acid ethyl 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ester///Anti-Psoriaticum///diethyl (2E)-but-2-enedioate///Fumaric Acid Diethyl Ester///diethyl (E)-but-2-enedioate///2-Butenedioic acid (E)-, diethyl ester///2-Butenedioic acid (2E)-, diethyl ester///NSC 20954///UNII-5WBU5A3E8A///trans-2-Butenedioic acid diethyl ester///(E)-but-2-enedioic acid diethyl ester///Diethylester kyseliny fumarove///2-Butenedioic acid, diethyl ester, (E)-///CHEBI:87388///HSDB 5722///IEPRKVQEAMIZSS-AATRIKPKSA-N///NSC20954///EINECS 210-819-7///2-Butenedioic acid(E)-,diethyl ester///Diethylester kyseliny fumarove [Czech]///BRN 0775347///AI3-05613///2-Butenedioic acid (2E)-, 1,4-diethyl ester///WLN: 2OV1U1VO2///Fumaric acid diethyl///AC1LCVRC///Diethyl 2-butenedioate///4-02-00-02207 (Beilstein Handbook Reference)///Fumaric acid diethylester///DSSTox_CID_7253///5WBU5A3E8A///DSSTox_RID_78370///DSSTox_GSID_27253///SCHEMBL42602///SCHEMBL43033///D95654_ALDRICH///Diethyl (2E)-2-butenedioate///diethyl(2E)-but-2-enedioate///1,4-diethyl but-2-enedioate///RARECHEM AL BI 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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",{"$nulls":3},206.0579088,"Eugenin","InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N","InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3","SUTUBQHKZRNZRA-UHFFFAOYSA-N",0,1,0,10189,"http://pubchem.ncbi.nlm.nih.gov/compound/10189","chebi///wikidata///hmdb","Eugenin///480-34-2///5-HYDROXY-7-METHOXY-2-METHYLCHROMONE///5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one///CHEMBL446974///CHEBI:67374///5-hydroxy-7-methoxy-2-methylchromen-4-one///5-Hydroxy-7-methoxy-2-methyl-4H-1-benzopyran-4-one///4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-methyl-///AC1L1UOB///AC1Q6AGB///SCHEMBL1860860///CTK1D5928///SUTUBQHKZRNZRA-UHFFFAOYSA-N///ZINC336322///CS-D0395///5-Hydroxy-7-methoxy-2-methylchrone///AR-1G8518///BDBM50338662///ZINC00336322///2-Methyl-5-hydroxy-7-methoxychromone///AKOS022506034///TRA0024918///AK205088///CJ-02934///HE207859///Chromone, 5-hydroxy-7-methoxy-2-methyl-///KB-269938///5-hydroxy-7-methoxy-2-methyl-chromen-4-one///C20210///AN-970/40920732///5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one #",null,370,"AN2","WaterND",761641.1053,222671.3376,3.420472134,0.014135536,"207.0513@4.08",0.074884126,4.08]
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It has been isolated from the stems of Sinocalamus affinis.","C21H26O7",{"$nulls":3},"InChI=1S/C21H26O7/c1-26-17-5-11-4-13(9-22)15(10-23)20(14(11)8-16(17)24)12-6-18(27-2)21(25)19(7-12)28-3/h5-8,13,15,20,22-25H,4,9-10H2,1-3H3/t13-,15-,20-/m1/s1","JUJIQKRWLCSYQD-WAWZGNHOSA-N",{"$nulls":6},390.1678532,"CHEBI:67648","InChI=1S/C21H26O7/c1-26-17-5-11-4-13(9-22)15(10-23)20(14(11)8-16(17)24)12-6-18(27-2)21(25)19(7-12)28-3/h5-8,13,15,20,22-25H,4,9-10H2,1-3H3","JUJIQKRWLCSYQD-UHFFFAOYSA-N","InChI=1S/C21H26O7/c1-26-17-5-11-4-13(9-22)15(10-23)20(14(11)8-16(17)24)12-6-18(27-2)21(25)19(7-12)28-3/h5-8,13,15,20,22-25H,4,9-10H2,1-3H3/t13-,15-,20-/m1/s1","JUJIQKRWLCSYQD-WAWZGNHOSA-N",0,1,0,70697973,"http://pubchem.ncbi.nlm.nih.gov/compound/70697973","chebi","CHEBI:67648///(6S,7S,8R)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol",null,57815,"CHEBI:67648","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67648","A lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by two hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the stems of Sinocalamus affinis.","C21H26O7",{"$nulls":3},"InChI=1S/C21H26O7/c1-26-17-5-11-4-13(9-22)15(10-23)20(14(11)8-16(17)24)12-6-18(27-2)21(25)19(7-12)28-3/h5-8,13,15,20,22-25H,4,9-10H2,1-3H3/t13-,15-,20-/m1/s1","JUJIQKRWLCSYQD-WAWZGNHOSA-N",{"$nulls":6},390.1678532,"CHEBI:67648","InChI=1S/C21H26O7/c1-26-17-5-11-4-13(9-22)15(10-23)20(14(11)8-16(17)24)12-6-18(27-2)21(25)19(7-12)28-3/h5-8,13,15,20,22-25H,4,9-10H2,1-3H3","JUJIQKRWLCSYQD-UHFFFAOYSA-N","InChI=1S/C21H26O7/c1-26-17-5-11-4-13(9-22)15(10-23)20(14(11)8-16(17)24)12-6-18(27-2)21(25)19(7-12)28-3/h5-8,13,15,20,22-25H,4,9-10H2,1-3H3/t13-,15-,20-/m1/s1","JUJIQKRWLCSYQD-WAWZGNHOSA-N",0,1,0,70697973,"http://pubchem.ncbi.nlm.nih.gov/compound/70697973","chebi","CHEBI:67648///(6S,7S,8R)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol",null,5588,"AN2","WaterND",-72061.92663,24361.58234,-2.958015027,0.025348082,"391.1621@3.58",0.106047711,3.58]
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(2S)-///PubChem13171///AC1L2CBT///AC1Q5IPR///AC1Q1O9E///SCHEMBL241528///UNII-RP28A6538M///2-Amino-4-methylpentanamide #///STOCK1N-74418///CTK5C8401///(S)-2-Amino-4-methylvaleramide///RP28A6538M///ZINC3581377///EINECS 211-696-2///(2S)-2-amino-4-methyl-pentanamide///AR-1J3283///BDBM50309587///KM1220///(2S)-2-azanyl-4-methyl-pentanamide///MCULE-5393472198///AJ-45039///AK325911///AM030955///OR012407///Pentanamide,2-amino-4-methyl-, (2S)-///KB-297195///V7297///A836918///CLE",null,30390,"CHEBI:21349","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:21349","An amino acid amide that is L-leucine in which the carboxy OH group is replaced by NH2.","C6H14N2O",{"$nulls":3},"InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1","FORGMRSGVSYZQR-YFKPBYRVSA-N",{"$nulls":6},130.1106131,"L-LEUCINAMIDE","InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)","FORGMRSGVSYZQR-UHFFFAOYSA-N","InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1","FORGMRSGVSYZQR-YFKPBYRVSA-N",0,1,0,69640,"http://pubchem.ncbi.nlm.nih.gov/compound/69640","chebi","L-LEUCINAMIDE///Leucinamide///LEUCINE AMIDE///H-LEU-NH2///(S)-2-Amino-4-methylpentanamide///(2S)-2-amino-4-methylpentanamide///687-51-4///CHEMBL598548///CHEBI:21349///FORGMRSGVSYZQR-YFKPBYRVSA-N///Pentanamide, 2-amino-4-methyl-, (S)-///L-leucine amide///Pentanamide, 2-amino-4-methyl-, (2S)-///PubChem13171///AC1L2CBT///AC1Q5IPR///AC1Q1O9E///SCHEMBL241528///UNII-RP28A6538M///2-Amino-4-methylpentanamide #///STOCK1N-74418///CTK5C8401///(S)-2-Amino-4-methylvaleramide///RP28A6538M///ZINC3581377///EINECS 211-696-2///(2S)-2-amino-4-methyl-pentanamide///AR-1J3283///BDBM50309587///KM1220///(2S)-2-azanyl-4-methyl-pentanamide///MCULE-5393472198///AJ-45039///AK325911///AM030955///OR012407///Pentanamide,2-amino-4-methyl-, (2S)-///KB-297195///V7297///A836918///CLE",null,1137,"AN2","WaterND",-3007711.202,971067.1615,-3.097325624,0.02118868,"153.1036@2.15",0.094678961,2.15]
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60696.1953125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_QKGQHTCUNGPCIA-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",{"v":5.21e-05,"d":"5.21E-05"},"QKGQHTCUNGPCIA-UHFFFAOYSA-N",100794,"CHEBI:81668","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81668",null,"C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3","QKGQHTCUNGPCIA-UHFFFAOYSA-N",null,"C18317","http://www.genome.jp/dbget-bin/www_bget?C18317",null,null,"CPD-9136",140.0473441,"2,4,5-Trihydroxytoluene","InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3","QKGQHTCUNGPCIA-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3","QKGQHTCUNGPCIA-UHFFFAOYSA-N",0,1,0,70758,"http://pubchem.ncbi.nlm.nih.gov/compound/70758","chebi///metacyc","2,4,5-Trihydroxytoluene///Toluene-2,4,5-triol///5-methylbenzene-1,2,4-triol///1124-09-0///EINECS 214-390-7///AC1L2ESJ///AC1Q79V1///SCHEMBL1259029///1,2,4-Benzenetriol,5-methyl-///CHEBI:81668///CTK4A7818///ZINC2004396///2,4,5-THT///AR-1D2962///AKOS022633863///OR038700///OR202851///C18317",null,100794,"CHEBI:81668","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81668",null,"C7H8O3",{"$nulls":3},"InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3","QKGQHTCUNGPCIA-UHFFFAOYSA-N",null,"C18317","http://www.genome.jp/dbget-bin/www_bget?C18317",null,null,"CPD-9136",140.0473441,"2,4,5-Trihydroxytoluene","InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3","QKGQHTCUNGPCIA-UHFFFAOYSA-N","InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3","QKGQHTCUNGPCIA-UHFFFAOYSA-N",0,1,0,70758,"http://pubchem.ncbi.nlm.nih.gov/compound/70758","chebi///metacyc","2,4,5-Trihydroxytoluene///Toluene-2,4,5-triol///5-methylbenzene-1,2,4-triol///1124-09-0///EINECS 214-390-7///AC1L2ESJ///AC1Q79V1///SCHEMBL1259029///1,2,4-Benzenetriol,5-methyl-///CHEBI:81668///CTK4A7818///ZINC2004396///2,4,5-THT///AR-1D2962///AKOS022633863///OR038700///OR202851///C18317",null,3109,"AN2","WaterND",-152975.6563,46185.87275,-3.312174203,0.016160941,"158.0825@2.93",0.080777435,2.93]
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0.00054857990946]",0.000311932,"NLCCAFQWEKMQLM-UHFFFAOYSA-N",81651,"CHEBI:88832","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88832",null,"C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":6},140.0448995,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,81651,"CHEBI:88832","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88832",null,"C5H7F3O","HMDB61928","http://www.hmdb.ca/metabolites/HMDB61928",null,"InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",{"$nulls":6},140.0448995,"1,1,1-trifluoro-3-methylbutan-2-one","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N","InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3","NLCCAFQWEKMQLM-UHFFFAOYSA-N",0,1,0,238398,"http://pubchem.ncbi.nlm.nih.gov/compound/238398","chebi///hmdb","1,1,1-trifluoro-3-methylbutan-2-one///382-03-6///2-Butanone,1,1,1-trifluoro-3-methyl-///NSC42735///AC1L60WB///AC1Q4I2T///SCHEMBL800660///CTK4H9488///NLCCAFQWEKMQLM-UHFFFAOYSA-N///KST-1B4416///ZINC1675528///2077AE///AR-1B3845///NSC-42735///AKOS005256391///OR088878///FT-0684559///Z-1850///1,1,1-TRIFLUORO-3-METHYL-BUTAN-2-ONE///1,1,1-TRIFLUORO-3-METHYLBUTAN-2-ONE97%",null,3109,"AN2","WaterND",-152975.6563,46185.87275,-3.312174203,0.016160941,"158.0825@2.93",0.080777435,2.93]
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3,4-dihydroxy-2-methylidenebutanoate///[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4-dihydroxy-2-methylene-butanoate",null,64823,"CHEBI:9778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9778",null,"C11H18O9",{"$nulls":3},"InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1","KVRQQFBSAHPTAB-FUYPYFFWSA-N",null,"C08570","http://www.genome.jp/dbget-bin/www_bget?C08570",{"$nulls":3},294.0950822,"Tuliposide B","InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2","KVRQQFBSAHPTAB-UHFFFAOYSA-N","InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1","KVRQQFBSAHPTAB-FUYPYFFWSA-N",0,1,0,441643,"http://pubchem.ncbi.nlm.nih.gov/compound/441643","chebi","Tuliposide B///AC1L9BES///C08570///19870-33-8///CHEBI:9778///[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4-dihydroxy-2-methylidenebutanoate///[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4-dihydroxy-2-methylene-butanoate",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
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3,4-dihydroxy-2-methylidenebutanoate///[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4-dihydroxy-2-methylene-butanoate",null,64823,"CHEBI:9778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9778",null,"C11H18O9",{"$nulls":3},"InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1","KVRQQFBSAHPTAB-FUYPYFFWSA-N",null,"C08570","http://www.genome.jp/dbget-bin/www_bget?C08570",{"$nulls":3},294.0950822,"Tuliposide B","InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2","KVRQQFBSAHPTAB-UHFFFAOYSA-N","InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1","KVRQQFBSAHPTAB-FUYPYFFWSA-N",0,1,0,441643,"http://pubchem.ncbi.nlm.nih.gov/compound/441643","chebi","Tuliposide B///AC1L9BES///C08570///19870-33-8///CHEBI:9778///[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4-dihydroxy-2-methylidenebutanoate///[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4-dihydroxy-2-methylene-butanoate",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
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43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KVRQQFBSAHPTAB-FUYPYFFWSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.01783571,"KVRQQFBSAHPTAB-FUYPYFFWSA-N",64823,"CHEBI:9778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9778",null,"C11H18O9",{"$nulls":3},"InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1","KVRQQFBSAHPTAB-FUYPYFFWSA-N",null,"C08570","http://www.genome.jp/dbget-bin/www_bget?C08570",{"$nulls":3},294.0950822,"Tuliposide B","InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2","KVRQQFBSAHPTAB-UHFFFAOYSA-N","InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1","KVRQQFBSAHPTAB-FUYPYFFWSA-N",0,1,0,441643,"http://pubchem.ncbi.nlm.nih.gov/compound/441643","chebi","Tuliposide B///AC1L9BES///C08570///19870-33-8///CHEBI:9778///[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4-dihydroxy-2-methylidenebutanoate///[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4-dihydroxy-2-methylene-butanoate",null,64823,"CHEBI:9778","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9778",null,"C11H18O9",{"$nulls":3},"InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1","KVRQQFBSAHPTAB-FUYPYFFWSA-N",null,"C08570","http://www.genome.jp/dbget-bin/www_bget?C08570",{"$nulls":3},294.0950822,"Tuliposide B","InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2","KVRQQFBSAHPTAB-UHFFFAOYSA-N","InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1","KVRQQFBSAHPTAB-FUYPYFFWSA-N",0,1,0,441643,"http://pubchem.ncbi.nlm.nih.gov/compound/441643","chebi","Tuliposide B///AC1L9BES///C08570///19870-33-8///CHEBI:9778///[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4-dihydroxy-2-methylidenebutanoate///[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4-dihydroxy-2-methylene-butanoate",null,5179,"AN2","WaterND",-15343.56592,3683.818132,-4.165125794,0.005910538,"312.1726@7.89",0.044143916,7.89]
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A secondary metabolite with potent antibacterial activity, occurring specifically in tulip anthers.","C11H18O9",{"$nulls":3},"InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1","FMHJNIRDGYFPEC-CHICSPHLSA-N",{"$nulls":6},294.0950822,"6-tuliposide B","InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2","FMHJNIRDGYFPEC-UHFFFAOYSA-N","InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1","FMHJNIRDGYFPEC-CHICSPHLSA-N",0,1,0,25034024,"http://pubchem.ncbi.nlm.nih.gov/compound/25034024","chebi","6-tuliposide B///CHEBI:87124///C21186///6-O-(3S)-(3,4-dihydroxy-2-methylenebutanoyl)-D-glucose///6-O-[(3S)-3,4-Dihydroxy-2-methylenebutanoyl]-D-glucose///6-O-[(3S)-3,4-dihydroxy-2-methylidenebutanoyl]-D-glucopyranose",null,29809,"CHEBI:87124","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87124","A 6-O-acyl-D-glucose in which the 6-acyl group is specified as (3S)-3,4-dihydroxy-2-methylidenebutanoyl. A secondary metabolite with potent antibacterial activity, occurring specifically in tulip anthers.","C11H18O9",{"$nulls":3},"InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1","FMHJNIRDGYFPEC-CHICSPHLSA-N",{"$nulls":6},294.0950822,"6-tuliposide B","InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2","FMHJNIRDGYFPEC-UHFFFAOYSA-N","InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1","FMHJNIRDGYFPEC-CHICSPHLSA-N",0,1,0,25034024,"http://pubchem.ncbi.nlm.nih.gov/compound/25034024","chebi","6-tuliposide B///CHEBI:87124///C21186///6-O-(3S)-(3,4-dihydroxy-2-methylenebutanoyl)-D-glucose///6-O-[(3S)-3,4-Dihydroxy-2-methylenebutanoyl]-D-glucose///6-O-[(3S)-3,4-dihydroxy-2-methylidenebutanoyl]-D-glucopyranose",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
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A secondary metabolite with potent antibacterial activity, occurring specifically in tulip anthers.","C11H18O9",{"$nulls":3},"InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1","FMHJNIRDGYFPEC-CHICSPHLSA-N",{"$nulls":6},294.0950822,"6-tuliposide B","InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2","FMHJNIRDGYFPEC-UHFFFAOYSA-N","InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1","FMHJNIRDGYFPEC-CHICSPHLSA-N",0,1,0,25034024,"http://pubchem.ncbi.nlm.nih.gov/compound/25034024","chebi","6-tuliposide B///CHEBI:87124///C21186///6-O-(3S)-(3,4-dihydroxy-2-methylenebutanoyl)-D-glucose///6-O-[(3S)-3,4-Dihydroxy-2-methylenebutanoyl]-D-glucose///6-O-[(3S)-3,4-dihydroxy-2-methylidenebutanoyl]-D-glucopyranose",null,29809,"CHEBI:87124","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87124","A 6-O-acyl-D-glucose in which the 6-acyl group is specified as (3S)-3,4-dihydroxy-2-methylidenebutanoyl. A secondary metabolite with potent antibacterial activity, occurring specifically in tulip anthers.","C11H18O9",{"$nulls":3},"InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1","FMHJNIRDGYFPEC-CHICSPHLSA-N",{"$nulls":6},294.0950822,"6-tuliposide B","InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2","FMHJNIRDGYFPEC-UHFFFAOYSA-N","InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1","FMHJNIRDGYFPEC-CHICSPHLSA-N",0,1,0,25034024,"http://pubchem.ncbi.nlm.nih.gov/compound/25034024","chebi","6-tuliposide B///CHEBI:87124///C21186///6-O-(3S)-(3,4-dihydroxy-2-methylenebutanoyl)-D-glucose///6-O-[(3S)-3,4-Dihydroxy-2-methylenebutanoyl]-D-glucose///6-O-[(3S)-3,4-dihydroxy-2-methylidenebutanoyl]-D-glucopyranose",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
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A secondary metabolite with potent antibacterial activity, occurring specifically in tulip anthers.","C11H18O9",{"$nulls":3},"InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1","FMHJNIRDGYFPEC-CHICSPHLSA-N",{"$nulls":6},294.0950822,"6-tuliposide B","InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2","FMHJNIRDGYFPEC-UHFFFAOYSA-N","InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1","FMHJNIRDGYFPEC-CHICSPHLSA-N",0,1,0,25034024,"http://pubchem.ncbi.nlm.nih.gov/compound/25034024","chebi","6-tuliposide B///CHEBI:87124///C21186///6-O-(3S)-(3,4-dihydroxy-2-methylenebutanoyl)-D-glucose///6-O-[(3S)-3,4-Dihydroxy-2-methylenebutanoyl]-D-glucose///6-O-[(3S)-3,4-dihydroxy-2-methylidenebutanoyl]-D-glucopyranose",null,29809,"CHEBI:87124","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87124","A 6-O-acyl-D-glucose in which the 6-acyl group is specified as (3S)-3,4-dihydroxy-2-methylidenebutanoyl. A secondary metabolite with potent antibacterial activity, occurring specifically in tulip anthers.","C11H18O9",{"$nulls":3},"InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1","FMHJNIRDGYFPEC-CHICSPHLSA-N",{"$nulls":6},294.0950822,"6-tuliposide B","InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2","FMHJNIRDGYFPEC-UHFFFAOYSA-N","InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1","FMHJNIRDGYFPEC-CHICSPHLSA-N",0,1,0,25034024,"http://pubchem.ncbi.nlm.nih.gov/compound/25034024","chebi","6-tuliposide B///CHEBI:87124///C21186///6-O-(3S)-(3,4-dihydroxy-2-methylenebutanoyl)-D-glucose///6-O-[(3S)-3,4-Dihydroxy-2-methylenebutanoyl]-D-glucose///6-O-[(3S)-3,4-dihydroxy-2-methylidenebutanoyl]-D-glucopyranose",null,5179,"AN2","WaterND",-15343.56592,3683.818132,-4.165125794,0.005910538,"312.1726@7.89",0.044143916,7.89]
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43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DJFNQJJTTPMBIL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.037297934,"DJFNQJJTTPMBIL-UHFFFAOYSA-N",22449,"CHEBI:52162","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52162","A benzoxadiazole that is 2,1,3-benzoxadiazole  which is substituted at positions 4 and 7 by (5-carboxypentyl)amino and nitro groups, respectively.","C12H14N4O5",{"$nulls":3},"InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N",{"$nulls":6},294.0964195,"88235-25-0","InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N","InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N",0,1,0,139072,"http://pubchem.ncbi.nlm.nih.gov/compound/139072","chebi","88235-25-0///Nbd-amha///6-((7-Nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)hexanoic acid///NBD-X///6-(7-Nitrobenzofurazan-4-ylamino)hexanoic acid///7-Nitrobenzoxadiazole-6-aminohexanoic acid///6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoic acid///N-(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminohexanoic acid///6-[N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoic acid///6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoic acid///NBD Hexanoic Acid///C6-NBD///NBD-C6///AC1L3E7H///SCHEMBL459120///SCHEMBL14527092///CHEBI:52162///CTK5F9535///DJFNQJJTTPMBIL-UHFFFAOYSA-N///ZINC4521715///4070AC///ANW-73183///AKOS009158306///AJ-51449///AK106083///AN-35369///HE015782///LP061196///KB-246849///TC-161928///FT-0620823///6-(7-nitrobenzofurazan-4-ylamino)-hexanoic acid///6-(7-Nitrobenzofurazan-4-ylamino)hexano1c acid///6-[(7-Nitrobenzofurazan-4-yl)amino]hexanoic Acid///J-100213///Hexanoic acid, 6-((7-nitro-4-benzofurazanyl)amino)-///I01-19601///6-(7-Nitro-2,1,3-benzoxadiazol-4-ylamino)hexanoic acid///N(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminocaproic acid///Hexanoic acid,6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-",null,22449,"CHEBI:52162","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52162","A benzoxadiazole that is 2,1,3-benzoxadiazole  which is substituted at positions 4 and 7 by (5-carboxypentyl)amino and nitro groups, respectively.","C12H14N4O5",{"$nulls":3},"InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N",{"$nulls":6},294.0964195,"88235-25-0","InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N","InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N",0,1,0,139072,"http://pubchem.ncbi.nlm.nih.gov/compound/139072","chebi","88235-25-0///Nbd-amha///6-((7-Nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)hexanoic acid///NBD-X///6-(7-Nitrobenzofurazan-4-ylamino)hexanoic acid///7-Nitrobenzoxadiazole-6-aminohexanoic acid///6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoic acid///N-(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminohexanoic acid///6-[N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoic acid///6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoic acid///NBD Hexanoic Acid///C6-NBD///NBD-C6///AC1L3E7H///SCHEMBL459120///SCHEMBL14527092///CHEBI:52162///CTK5F9535///DJFNQJJTTPMBIL-UHFFFAOYSA-N///ZINC4521715///4070AC///ANW-73183///AKOS009158306///AJ-51449///AK106083///AN-35369///HE015782///LP061196///KB-246849///TC-161928///FT-0620823///6-(7-nitrobenzofurazan-4-ylamino)-hexanoic acid///6-(7-Nitrobenzofurazan-4-ylamino)hexano1c acid///6-[(7-Nitrobenzofurazan-4-yl)amino]hexanoic Acid///J-100213///Hexanoic acid, 6-((7-nitro-4-benzofurazanyl)amino)-///I01-19601///6-(7-Nitro-2,1,3-benzoxadiazol-4-ylamino)hexanoic acid///N(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminocaproic acid///Hexanoic acid,6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
[312,2.9655383,7313670,43.33,"('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')","[(53.079433441162109, 3341.616455078125), (56.9656982421875, 53346.46484375), (72.377433776855469, 3832.7275390625), (84.9603271484375, 16154.9580078125), (88.80120849609375, 4720.3662109375), (91.054817199707031, 96415.0546875), (95.04962158203125, 19622.3984375), 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43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_DJFNQJJTTPMBIL-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.037297934,"DJFNQJJTTPMBIL-UHFFFAOYSA-N",22449,"CHEBI:52162","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52162","A benzoxadiazole that is 2,1,3-benzoxadiazole  which is substituted at positions 4 and 7 by (5-carboxypentyl)amino and nitro groups, respectively.","C12H14N4O5",{"$nulls":3},"InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N",{"$nulls":6},294.0964195,"88235-25-0","InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N","InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N",0,1,0,139072,"http://pubchem.ncbi.nlm.nih.gov/compound/139072","chebi","88235-25-0///Nbd-amha///6-((7-Nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)hexanoic acid///NBD-X///6-(7-Nitrobenzofurazan-4-ylamino)hexanoic acid///7-Nitrobenzoxadiazole-6-aminohexanoic acid///6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoic acid///N-(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminohexanoic acid///6-[N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoic acid///6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoic acid///NBD Hexanoic Acid///C6-NBD///NBD-C6///AC1L3E7H///SCHEMBL459120///SCHEMBL14527092///CHEBI:52162///CTK5F9535///DJFNQJJTTPMBIL-UHFFFAOYSA-N///ZINC4521715///4070AC///ANW-73183///AKOS009158306///AJ-51449///AK106083///AN-35369///HE015782///LP061196///KB-246849///TC-161928///FT-0620823///6-(7-nitrobenzofurazan-4-ylamino)-hexanoic acid///6-(7-Nitrobenzofurazan-4-ylamino)hexano1c acid///6-[(7-Nitrobenzofurazan-4-yl)amino]hexanoic Acid///J-100213///Hexanoic acid, 6-((7-nitro-4-benzofurazanyl)amino)-///I01-19601///6-(7-Nitro-2,1,3-benzoxadiazol-4-ylamino)hexanoic acid///N(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminocaproic acid///Hexanoic acid,6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-",null,22449,"CHEBI:52162","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52162","A benzoxadiazole that is 2,1,3-benzoxadiazole  which is substituted at positions 4 and 7 by (5-carboxypentyl)amino and nitro groups, respectively.","C12H14N4O5",{"$nulls":3},"InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N",{"$nulls":6},294.0964195,"88235-25-0","InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N","InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N",0,1,0,139072,"http://pubchem.ncbi.nlm.nih.gov/compound/139072","chebi","88235-25-0///Nbd-amha///6-((7-Nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)hexanoic acid///NBD-X///6-(7-Nitrobenzofurazan-4-ylamino)hexanoic acid///7-Nitrobenzoxadiazole-6-aminohexanoic acid///6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoic acid///N-(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminohexanoic acid///6-[N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoic acid///6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoic acid///NBD Hexanoic Acid///C6-NBD///NBD-C6///AC1L3E7H///SCHEMBL459120///SCHEMBL14527092///CHEBI:52162///CTK5F9535///DJFNQJJTTPMBIL-UHFFFAOYSA-N///ZINC4521715///4070AC///ANW-73183///AKOS009158306///AJ-51449///AK106083///AN-35369///HE015782///LP061196///KB-246849///TC-161928///FT-0620823///6-(7-nitrobenzofurazan-4-ylamino)-hexanoic acid///6-(7-Nitrobenzofurazan-4-ylamino)hexano1c acid///6-[(7-Nitrobenzofurazan-4-yl)amino]hexanoic Acid///J-100213///Hexanoic acid, 6-((7-nitro-4-benzofurazanyl)amino)-///I01-19601///6-(7-Nitro-2,1,3-benzoxadiazol-4-ylamino)hexanoic acid///N(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminocaproic acid///Hexanoic acid,6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
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-2.01510150677, 0.00054857990946]",0.037297934,"DJFNQJJTTPMBIL-UHFFFAOYSA-N",22449,"CHEBI:52162","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52162","A benzoxadiazole that is 2,1,3-benzoxadiazole  which is substituted at positions 4 and 7 by (5-carboxypentyl)amino and nitro groups, respectively.","C12H14N4O5",{"$nulls":3},"InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N",{"$nulls":6},294.0964195,"88235-25-0","InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N","InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N",0,1,0,139072,"http://pubchem.ncbi.nlm.nih.gov/compound/139072","chebi","88235-25-0///Nbd-amha///6-((7-Nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)hexanoic acid///NBD-X///6-(7-Nitrobenzofurazan-4-ylamino)hexanoic acid///7-Nitrobenzoxadiazole-6-aminohexanoic acid///6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoic acid///N-(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminohexanoic acid///6-[N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoic acid///6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoic acid///NBD Hexanoic Acid///C6-NBD///NBD-C6///AC1L3E7H///SCHEMBL459120///SCHEMBL14527092///CHEBI:52162///CTK5F9535///DJFNQJJTTPMBIL-UHFFFAOYSA-N///ZINC4521715///4070AC///ANW-73183///AKOS009158306///AJ-51449///AK106083///AN-35369///HE015782///LP061196///KB-246849///TC-161928///FT-0620823///6-(7-nitrobenzofurazan-4-ylamino)-hexanoic acid///6-(7-Nitrobenzofurazan-4-ylamino)hexano1c acid///6-[(7-Nitrobenzofurazan-4-yl)amino]hexanoic Acid///J-100213///Hexanoic acid, 6-((7-nitro-4-benzofurazanyl)amino)-///I01-19601///6-(7-Nitro-2,1,3-benzoxadiazol-4-ylamino)hexanoic acid///N(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminocaproic acid///Hexanoic acid,6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-",null,22449,"CHEBI:52162","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52162","A benzoxadiazole that is 2,1,3-benzoxadiazole  which is substituted at positions 4 and 7 by (5-carboxypentyl)amino and nitro groups, respectively.","C12H14N4O5",{"$nulls":3},"InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N",{"$nulls":6},294.0964195,"88235-25-0","InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N","InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)","DJFNQJJTTPMBIL-UHFFFAOYSA-N",0,1,0,139072,"http://pubchem.ncbi.nlm.nih.gov/compound/139072","chebi","88235-25-0///Nbd-amha///6-((7-Nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)hexanoic acid///NBD-X///6-(7-Nitrobenzofurazan-4-ylamino)hexanoic acid///7-Nitrobenzoxadiazole-6-aminohexanoic acid///6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoic acid///N-(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminohexanoic acid///6-[N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoic acid///6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoic acid///NBD Hexanoic Acid///C6-NBD///NBD-C6///AC1L3E7H///SCHEMBL459120///SCHEMBL14527092///CHEBI:52162///CTK5F9535///DJFNQJJTTPMBIL-UHFFFAOYSA-N///ZINC4521715///4070AC///ANW-73183///AKOS009158306///AJ-51449///AK106083///AN-35369///HE015782///LP061196///KB-246849///TC-161928///FT-0620823///6-(7-nitrobenzofurazan-4-ylamino)-hexanoic acid///6-(7-Nitrobenzofurazan-4-ylamino)hexano1c acid///6-[(7-Nitrobenzofurazan-4-yl)amino]hexanoic Acid///J-100213///Hexanoic acid, 6-((7-nitro-4-benzofurazanyl)amino)-///I01-19601///6-(7-Nitro-2,1,3-benzoxadiazol-4-ylamino)hexanoic acid///N(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminocaproic acid///Hexanoic acid,6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-",null,5179,"AN2","WaterND",-15343.56592,3683.818132,-4.165125794,0.005910538,"312.1726@7.89",0.044143916,7.89]
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43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_KLSKLNWJEDXFSD-UHFFFAOYSA-N.h5",5,18.033823,0.01,0.01,"[-1.00727646677, 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289-385-6///PL005294///N-(5-methyl-6,11-dioxobenzo[c][1]benzazepin-10-yl)acetamide///N-(5,6-Dihydro-5-methyl-6,11-dioxo-10-morphanthridinyl)acetamide///10-acetamido-5-methyl-5,6-dihydro-11H-dibenzo(b,e)azepine-6,11-dione///5-methyl-10-acetamino-5,6-dihydro-11H-dibenzo (b,e) azepine-6,11-dione///Acetamide,N-(6,11-dihydro-5-methyl-6,11-dioxo-5H-dibenz[b,e]azepin-10-yl)-///N-(6,11-Dihydro-5-methyl-6,11-dioxo-5H-dibenz(b,e)azepin-10-yl)acetamide///N-{9-METHYL-2,10-DIOXO-9-AZATRICYCLO[9.4.0.0(3),?]PENTADECA-1(11),3(8),4,6,12,14-HEXAEN-15-YL}ACETAMIDE",null,62280,{"$nulls":3},"C17H14N2O3",{"$nulls":3},"InChI=1S/C17H14N2O3/c1-10(20)18-13-8-5-7-12-15(13)16(21)11-6-3-4-9-14(11)19(2)17(12)22/h3-9H,1-2H3,(H,18,20)","KLSKLNWJEDXFSD-UHFFFAOYSA-N",{"$nulls":6},294.1004423,"Adosopine","InChI=1S/C17H14N2O3/c1-10(20)18-13-8-5-7-12-15(13)16(21)11-6-3-4-9-14(11)19(2)17(12)22/h3-9H,1-2H3,(H,18,20)","KLSKLNWJEDXFSD-UHFFFAOYSA-N","InChI=1S/C17H14N2O3/c1-10(20)18-13-8-5-7-12-15(13)16(21)11-6-3-4-9-14(11)19(2)17(12)22/h3-9H,1-2H3,(H,18,20)","KLSKLNWJEDXFSD-UHFFFAOYSA-N",0,1,0,65661,"http://pubchem.ncbi.nlm.nih.gov/compound/65661","wikidata","Adosopine///Adosupine///UNII-OKB1O47Q6F///88124-26-9///Adosopinum///Adosopina///Adosopine [INN]///Adosopinum [INN-Latin]///Adosopina [INN-Spanish]///AC1L23PN///OKB1O47Q6F///SCHEMBL2109279///CHEMBL2103994///CTK5F9383///ZINC12519///KLSKLNWJEDXFSD-UHFFFAOYSA-N///EINECS 289-385-6///PL005294///N-(5-methyl-6,11-dioxobenzo[c][1]benzazepin-10-yl)acetamide///N-(5,6-Dihydro-5-methyl-6,11-dioxo-10-morphanthridinyl)acetamide///10-acetamido-5-methyl-5,6-dihydro-11H-dibenzo(b,e)azepine-6,11-dione///5-methyl-10-acetamino-5,6-dihydro-11H-dibenzo (b,e) azepine-6,11-dione///Acetamide,N-(6,11-dihydro-5-methyl-6,11-dioxo-5H-dibenz[b,e]azepin-10-yl)-///N-(6,11-Dihydro-5-methyl-6,11-dioxo-5H-dibenz(b,e)azepin-10-yl)acetamide///N-{9-METHYL-2,10-DIOXO-9-AZATRICYCLO[9.4.0.0(3),?]PENTADECA-1(11),3(8),4,6,12,14-HEXAEN-15-YL}ACETAMIDE",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
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289-385-6///PL005294///N-(5-methyl-6,11-dioxobenzo[c][1]benzazepin-10-yl)acetamide///N-(5,6-Dihydro-5-methyl-6,11-dioxo-10-morphanthridinyl)acetamide///10-acetamido-5-methyl-5,6-dihydro-11H-dibenzo(b,e)azepine-6,11-dione///5-methyl-10-acetamino-5,6-dihydro-11H-dibenzo (b,e) azepine-6,11-dione///Acetamide,N-(6,11-dihydro-5-methyl-6,11-dioxo-5H-dibenz[b,e]azepin-10-yl)-///N-(6,11-Dihydro-5-methyl-6,11-dioxo-5H-dibenz(b,e)azepin-10-yl)acetamide///N-{9-METHYL-2,10-DIOXO-9-AZATRICYCLO[9.4.0.0(3),?]PENTADECA-1(11),3(8),4,6,12,14-HEXAEN-15-YL}ACETAMIDE",null,62280,{"$nulls":3},"C17H14N2O3",{"$nulls":3},"InChI=1S/C17H14N2O3/c1-10(20)18-13-8-5-7-12-15(13)16(21)11-6-3-4-9-14(11)19(2)17(12)22/h3-9H,1-2H3,(H,18,20)","KLSKLNWJEDXFSD-UHFFFAOYSA-N",{"$nulls":6},294.1004423,"Adosopine","InChI=1S/C17H14N2O3/c1-10(20)18-13-8-5-7-12-15(13)16(21)11-6-3-4-9-14(11)19(2)17(12)22/h3-9H,1-2H3,(H,18,20)","KLSKLNWJEDXFSD-UHFFFAOYSA-N","InChI=1S/C17H14N2O3/c1-10(20)18-13-8-5-7-12-15(13)16(21)11-6-3-4-9-14(11)19(2)17(12)22/h3-9H,1-2H3,(H,18,20)","KLSKLNWJEDXFSD-UHFFFAOYSA-N",0,1,0,65661,"http://pubchem.ncbi.nlm.nih.gov/compound/65661","wikidata","Adosopine///Adosupine///UNII-OKB1O47Q6F///88124-26-9///Adosopinum///Adosopina///Adosopine [INN]///Adosopinum [INN-Latin]///Adosopina [INN-Spanish]///AC1L23PN///OKB1O47Q6F///SCHEMBL2109279///CHEMBL2103994///CTK5F9383///ZINC12519///KLSKLNWJEDXFSD-UHFFFAOYSA-N///EINECS 289-385-6///PL005294///N-(5-methyl-6,11-dioxobenzo[c][1]benzazepin-10-yl)acetamide///N-(5,6-Dihydro-5-methyl-6,11-dioxo-10-morphanthridinyl)acetamide///10-acetamido-5-methyl-5,6-dihydro-11H-dibenzo(b,e)azepine-6,11-dione///5-methyl-10-acetamino-5,6-dihydro-11H-dibenzo (b,e) azepine-6,11-dione///Acetamide,N-(6,11-dihydro-5-methyl-6,11-dioxo-5H-dibenz[b,e]azepin-10-yl)-///N-(6,11-Dihydro-5-methyl-6,11-dioxo-5H-dibenz(b,e)azepin-10-yl)acetamide///N-{9-METHYL-2,10-DIOXO-9-AZATRICYCLO[9.4.0.0(3),?]PENTADECA-1(11),3(8),4,6,12,14-HEXAEN-15-YL}ACETAMIDE",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
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289-385-6///PL005294///N-(5-methyl-6,11-dioxobenzo[c][1]benzazepin-10-yl)acetamide///N-(5,6-Dihydro-5-methyl-6,11-dioxo-10-morphanthridinyl)acetamide///10-acetamido-5-methyl-5,6-dihydro-11H-dibenzo(b,e)azepine-6,11-dione///5-methyl-10-acetamino-5,6-dihydro-11H-dibenzo (b,e) azepine-6,11-dione///Acetamide,N-(6,11-dihydro-5-methyl-6,11-dioxo-5H-dibenz[b,e]azepin-10-yl)-///N-(6,11-Dihydro-5-methyl-6,11-dioxo-5H-dibenz(b,e)azepin-10-yl)acetamide///N-{9-METHYL-2,10-DIOXO-9-AZATRICYCLO[9.4.0.0(3),?]PENTADECA-1(11),3(8),4,6,12,14-HEXAEN-15-YL}ACETAMIDE",null,62280,{"$nulls":3},"C17H14N2O3",{"$nulls":3},"InChI=1S/C17H14N2O3/c1-10(20)18-13-8-5-7-12-15(13)16(21)11-6-3-4-9-14(11)19(2)17(12)22/h3-9H,1-2H3,(H,18,20)","KLSKLNWJEDXFSD-UHFFFAOYSA-N",{"$nulls":6},294.1004423,"Adosopine","InChI=1S/C17H14N2O3/c1-10(20)18-13-8-5-7-12-15(13)16(21)11-6-3-4-9-14(11)19(2)17(12)22/h3-9H,1-2H3,(H,18,20)","KLSKLNWJEDXFSD-UHFFFAOYSA-N","InChI=1S/C17H14N2O3/c1-10(20)18-13-8-5-7-12-15(13)16(21)11-6-3-4-9-14(11)19(2)17(12)22/h3-9H,1-2H3,(H,18,20)","KLSKLNWJEDXFSD-UHFFFAOYSA-N",0,1,0,65661,"http://pubchem.ncbi.nlm.nih.gov/compound/65661","wikidata","Adosopine///Adosupine///UNII-OKB1O47Q6F///88124-26-9///Adosopinum///Adosopina///Adosopine [INN]///Adosopinum [INN-Latin]///Adosopina 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(8CI)///AC1L2K0D///AC1Q6O0D///MLS000876987///MEGxm0_000048///CHEMBL1700550///ACon0_000794///ACon1_000957///HMS2268G23///KST-1A2562///20007-87-8///ZINC4995795///AR-1A4567///ZINC04995795///MCULE-3731249273///NSC 114538///NCGC00169192-01///HE323282///SMR000440649///NP-000960///BRD-K57898216-001-01-2///(3S,3'R)-4-methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione///(3S,3'R)-4-Methyl-3'-phenylspiro[3H-1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione///Spiro(3H-1,4-benzodiazepine-3,2'-oxirane)-2,5(1H,4H)-dione, 4-methyl-3'-phenyl-, cis-(-)- 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114538///NCGC00169192-01///HE323282///SMR000440649///NP-000960///BRD-K57898216-001-01-2///(3S,3'R)-4-methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione///(3S,3'R)-4-Methyl-3'-phenylspiro[3H-1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione///Spiro(3H-1,4-benzodiazepine-3,2'-oxirane)-2,5(1H,4H)-dione, 4-methyl-3'-phenyl-, cis-(-)- (9CI)",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
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(8CI)///AC1L2K0D///AC1Q6O0D///MLS000876987///MEGxm0_000048///CHEMBL1700550///ACon0_000794///ACon1_000957///HMS2268G23///KST-1A2562///20007-87-8///ZINC4995795///AR-1A4567///ZINC04995795///MCULE-3731249273///NSC 114538///NCGC00169192-01///HE323282///SMR000440649///NP-000960///BRD-K57898216-001-01-2///(3S,3'R)-4-methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione///(3S,3'R)-4-Methyl-3'-phenylspiro[3H-1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione///Spiro(3H-1,4-benzodiazepine-3,2'-oxirane)-2,5(1H,4H)-dione, 4-methyl-3'-phenyl-, cis-(-)- 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114538///NCGC00169192-01///HE323282///SMR000440649///NP-000960///BRD-K57898216-001-01-2///(3S,3'R)-4-methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione///(3S,3'R)-4-Methyl-3'-phenylspiro[3H-1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione///Spiro(3H-1,4-benzodiazepine-3,2'-oxirane)-2,5(1H,4H)-dione, 4-methyl-3'-phenyl-, cis-(-)- (9CI)",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
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(8CI)///AC1L2K0D///AC1Q6O0D///MLS000876987///MEGxm0_000048///CHEMBL1700550///ACon0_000794///ACon1_000957///HMS2268G23///KST-1A2562///20007-87-8///ZINC4995795///AR-1A4567///ZINC04995795///MCULE-3731249273///NSC 114538///NCGC00169192-01///HE323282///SMR000440649///NP-000960///BRD-K57898216-001-01-2///(3S,3'R)-4-methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione///(3S,3'R)-4-Methyl-3'-phenylspiro[3H-1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione///Spiro(3H-1,4-benzodiazepine-3,2'-oxirane)-2,5(1H,4H)-dione, 4-methyl-3'-phenyl-, cis-(-)- 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114538///NCGC00169192-01///HE323282///SMR000440649///NP-000960///BRD-K57898216-001-01-2///(3S,3'R)-4-methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione///(3S,3'R)-4-Methyl-3'-phenylspiro[3H-1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione///Spiro(3H-1,4-benzodiazepine-3,2'-oxirane)-2,5(1H,4H)-dione, 4-methyl-3'-phenyl-, cis-(-)- (9CI)",null,5179,"AN2","WaterND",-15343.56592,3683.818132,-4.165125794,0.005910538,"312.1726@7.89",0.044143916,7.89]
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[INN-Latin]///UNII-3Y1OT3J4NW///1-ethyl-4-oxo-7-(pyridin-4-yl)-1,4-dihydroquinoline-3-carboxylic acid///Roxadyl (TN)///1-Ethyl-1,4-dihydro-4-oxo-7-(4-pyridyl)-3-quinolinecarboxylic acid///Rosoxacin (USAN/INN)///Rosoxacin [USAN:INN]///AC1Q6BFC///EINECS 254-758-4///NSC146617///WIN 35213///NSC 146617///Oprea1_128096///AC1L66T4///CHEMBL291157///Win-35123///C17H14N2O3///1-Ethyl-1,4-dihydro-4-oxo-7-(4-pyridinyl)-3-quinolinecarboxylic acid///AR-1C3002///DB00817///LS-174814///PD 107522///3-Quinolinecarboxylic acid, 1-ethyl-1,4-dihydro-4-oxo-7-(4-pyridinyl)-///D02305///1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid///rosoxacina///CID287180///3Y1OT3J4NW///Rosoxacin 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43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GVGYEFKIHJTNQZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000447655,"GVGYEFKIHJTNQZ-UHFFFAOYSA-N",338,{"$nulls":3},"C16H19NO4",{"$nulls":3},"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N",{"$nulls":6},289.1314081,"3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N",0,1,0,2340,"http://pubchem.ncbi.nlm.nih.gov/compound/2340","MetAtlas","3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid///Benzoylecgonine-d3 solution///NCGC00168248-01///NCGC00168248-02///AC1L1DGL///AC1Q5UZV///MLS002320708///DivK1c_000968///SCHEMBL328885///CHEMBL1671895///HMS503A17///KBio1_000968///1.alpha.H,5.alpha.H-Tropane-2.beta.-carboxylic acid, 3.beta.-hydroxy-, benzoate (ester)///3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid-, (1R,2R,3S,5S)-///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, [1R-(exo,exo)]-///GVGYEFKIHJTNQZ-UHFFFAOYSA-N///NINDS_000968///HMS2272N03///AR-1E7343///IDI1_000968///HE298633///SMR001338854///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-",null,338,{"$nulls":3},"C16H19NO4",{"$nulls":3},"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N",{"$nulls":6},289.1314081,"3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N",0,1,0,2340,"http://pubchem.ncbi.nlm.nih.gov/compound/2340","MetAtlas","3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid///Benzoylecgonine-d3 solution///NCGC00168248-01///NCGC00168248-02///AC1L1DGL///AC1Q5UZV///MLS002320708///DivK1c_000968///SCHEMBL328885///CHEMBL1671895///HMS503A17///KBio1_000968///1.alpha.H,5.alpha.H-Tropane-2.beta.-carboxylic acid, 3.beta.-hydroxy-, benzoate (ester)///3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid-, (1R,2R,3S,5S)-///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, [1R-(exo,exo)]-///GVGYEFKIHJTNQZ-UHFFFAOYSA-N///NINDS_000968///HMS2272N03///AR-1E7343///IDI1_000968///HE298633///SMR001338854///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
[312,2.9655383,7313670,43.33,"('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')","[(53.079433441162109, 3341.616455078125), (56.9656982421875, 53346.46484375), (72.377433776855469, 3832.7275390625), (84.9603271484375, 16154.9580078125), (88.80120849609375, 4720.3662109375), (91.054817199707031, 96415.0546875), (95.04962158203125, 19622.3984375), (97.028587341308594, 6290.3349609375), (117.89051055908203, 3967.3076171875), (122.06003570556641, 16449.486328125), (135.03150939941406, 7077.47802734375), (149.0234375, 28379.525390625), (150.05487060546875, 65496.66796875), (162.0655517578125, 6652.94091796875), (163.07476806640625, 5536.4580078125), (178.0501708984375, 86132.1875), (188.08232116699219, 15593.76953125), (189.089599609375, 31502.365234375), (190.09872436523438, 4558.6953125), (196.06295776367188, 7839.7890625), (200.08319091796875, 4437.0458984375), (207.05525207519531, 5644.421875), (208.99943542480469, 5578.76123046875), (212.08210754394531, 20589.9609375), (213.08926391601562, 62141.8046875), (224.02102661132812, 8482.873046875), (224.04010009765625, 12390.83984375), (224.05819702148438, 13972.806640625), (226.0498046875, 23641.8046875), (226.09751892089844, 17039.662109375), (228.07737731933594, 7255.82080078125), (239.08181762695312, 30595.62890625), (240.11312866210938, 221932.171875), (241.08528137207031, 43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GVGYEFKIHJTNQZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000447655,"GVGYEFKIHJTNQZ-UHFFFAOYSA-N",338,{"$nulls":3},"C16H19NO4",{"$nulls":3},"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N",{"$nulls":6},289.1314081,"3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N",0,1,0,2340,"http://pubchem.ncbi.nlm.nih.gov/compound/2340","MetAtlas","3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid///Benzoylecgonine-d3 solution///NCGC00168248-01///NCGC00168248-02///AC1L1DGL///AC1Q5UZV///MLS002320708///DivK1c_000968///SCHEMBL328885///CHEMBL1671895///HMS503A17///KBio1_000968///1.alpha.H,5.alpha.H-Tropane-2.beta.-carboxylic acid, 3.beta.-hydroxy-, benzoate (ester)///3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid-, (1R,2R,3S,5S)-///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, [1R-(exo,exo)]-///GVGYEFKIHJTNQZ-UHFFFAOYSA-N///NINDS_000968///HMS2272N03///AR-1E7343///IDI1_000968///HE298633///SMR001338854///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-",null,338,{"$nulls":3},"C16H19NO4",{"$nulls":3},"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N",{"$nulls":6},289.1314081,"3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N",0,1,0,2340,"http://pubchem.ncbi.nlm.nih.gov/compound/2340","MetAtlas","3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid///Benzoylecgonine-d3 solution///NCGC00168248-01///NCGC00168248-02///AC1L1DGL///AC1Q5UZV///MLS002320708///DivK1c_000968///SCHEMBL328885///CHEMBL1671895///HMS503A17///KBio1_000968///1.alpha.H,5.alpha.H-Tropane-2.beta.-carboxylic acid, 3.beta.-hydroxy-, benzoate (ester)///3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid-, (1R,2R,3S,5S)-///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, [1R-(exo,exo)]-///GVGYEFKIHJTNQZ-UHFFFAOYSA-N///NINDS_000968///HMS2272N03///AR-1E7343///IDI1_000968///HE298633///SMR001338854///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
[312,2.9655383,7313670,43.33,"('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')","[(53.079433441162109, 3341.616455078125), (56.9656982421875, 53346.46484375), (72.377433776855469, 3832.7275390625), (84.9603271484375, 16154.9580078125), (88.80120849609375, 4720.3662109375), (91.054817199707031, 96415.0546875), (95.04962158203125, 19622.3984375), (97.028587341308594, 6290.3349609375), (117.89051055908203, 3967.3076171875), (122.06003570556641, 16449.486328125), (135.03150939941406, 7077.47802734375), (149.0234375, 28379.525390625), (150.05487060546875, 65496.66796875), (162.0655517578125, 6652.94091796875), (163.07476806640625, 5536.4580078125), (178.0501708984375, 86132.1875), (188.08232116699219, 15593.76953125), (189.089599609375, 31502.365234375), (190.09872436523438, 4558.6953125), (196.06295776367188, 7839.7890625), (200.08319091796875, 4437.0458984375), (207.05525207519531, 5644.421875), (208.99943542480469, 5578.76123046875), (212.08210754394531, 20589.9609375), (213.08926391601562, 62141.8046875), (224.02102661132812, 8482.873046875), (224.04010009765625, 12390.83984375), (224.05819702148438, 13972.806640625), (226.0498046875, 23641.8046875), (226.09751892089844, 17039.662109375), (228.07737731933594, 7255.82080078125), (239.08181762695312, 30595.62890625), (240.11312866210938, 221932.171875), (241.08528137207031, 43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GVGYEFKIHJTNQZ-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000447655,"GVGYEFKIHJTNQZ-UHFFFAOYSA-N",338,{"$nulls":3},"C16H19NO4",{"$nulls":3},"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N",{"$nulls":6},289.1314081,"3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N",0,1,0,2340,"http://pubchem.ncbi.nlm.nih.gov/compound/2340","MetAtlas","3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid///Benzoylecgonine-d3 solution///NCGC00168248-01///NCGC00168248-02///AC1L1DGL///AC1Q5UZV///MLS002320708///DivK1c_000968///SCHEMBL328885///CHEMBL1671895///HMS503A17///KBio1_000968///1.alpha.H,5.alpha.H-Tropane-2.beta.-carboxylic acid, 3.beta.-hydroxy-, benzoate (ester)///3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid-, (1R,2R,3S,5S)-///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, [1R-(exo,exo)]-///GVGYEFKIHJTNQZ-UHFFFAOYSA-N///NINDS_000968///HMS2272N03///AR-1E7343///IDI1_000968///HE298633///SMR001338854///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-",null,338,{"$nulls":3},"C16H19NO4",{"$nulls":3},"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N",{"$nulls":6},289.1314081,"3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N",0,1,0,2340,"http://pubchem.ncbi.nlm.nih.gov/compound/2340","MetAtlas","3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid///Benzoylecgonine-d3 solution///NCGC00168248-01///NCGC00168248-02///AC1L1DGL///AC1Q5UZV///MLS002320708///DivK1c_000968///SCHEMBL328885///CHEMBL1671895///HMS503A17///KBio1_000968///1.alpha.H,5.alpha.H-Tropane-2.beta.-carboxylic acid, 3.beta.-hydroxy-, benzoate (ester)///3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid-, (1R,2R,3S,5S)-///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, [1R-(exo,exo)]-///GVGYEFKIHJTNQZ-UHFFFAOYSA-N///NINDS_000968///HMS2272N03///AR-1E7343///IDI1_000968///HE298633///SMR001338854///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-",null,5179,"AN2","WaterND",-15343.56592,3683.818132,-4.165125794,0.005910538,"312.1726@7.89",0.044143916,7.89]
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acid///60305-56-8///AC1L5KW2///AC1Q5X5G///CTK5B1281///KST-1A6463///NSC72916///AR-1A3461///NSC-72916///PSEUDOCGONINE BENZOATE (ESTER)///(3S,4S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid///8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-8-methyl-, [1R-(2-endo,3-exo)]- (9CI)",null,38472,{"$nulls":3},"C16H19NO4","HMDB41836","http://www.hmdb.ca/metabolites/HMDB41836",null,"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14-/m0/s1","GVGYEFKIHJTNQZ-HOAMVYINSA-N",{"$nulls":6},289.1314081,"(2s,3s)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14-/m0/s1","GVGYEFKIHJTNQZ-HOAMVYINSA-N",0,1,0,251912,"http://pubchem.ncbi.nlm.nih.gov/compound/251912","hmdb","(2s,3s)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid///60305-56-8///AC1L5KW2///AC1Q5X5G///CTK5B1281///KST-1A6463///NSC72916///AR-1A3461///NSC-72916///PSEUDOCGONINE BENZOATE (ESTER)///(3S,4S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid///8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-8-methyl-, [1R-(2-endo,3-exo)]- (9CI)",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
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acid///60305-56-8///AC1L5KW2///AC1Q5X5G///CTK5B1281///KST-1A6463///NSC72916///AR-1A3461///NSC-72916///PSEUDOCGONINE BENZOATE (ESTER)///(3S,4S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid///8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-8-methyl-, [1R-(2-endo,3-exo)]- (9CI)",null,38472,{"$nulls":3},"C16H19NO4","HMDB41836","http://www.hmdb.ca/metabolites/HMDB41836",null,"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14-/m0/s1","GVGYEFKIHJTNQZ-HOAMVYINSA-N",{"$nulls":6},289.1314081,"(2s,3s)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14-/m0/s1","GVGYEFKIHJTNQZ-HOAMVYINSA-N",0,1,0,251912,"http://pubchem.ncbi.nlm.nih.gov/compound/251912","hmdb","(2s,3s)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid///60305-56-8///AC1L5KW2///AC1Q5X5G///CTK5B1281///KST-1A6463///NSC72916///AR-1A3461///NSC-72916///PSEUDOCGONINE BENZOATE (ESTER)///(3S,4S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid///8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-8-methyl-, [1R-(2-endo,3-exo)]- (9CI)",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
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43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_AYDBLCSLKNTEJL-RFQIPJPRSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, 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3-(benzoyloxy)-, methyl ester, (1R,2R,3S,5S)- (9CI)///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-, methyl ester, [1R-(exo,exo)]-///8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-, methyl ester, (1R,2R,3S,5S)-///887227-42-1",null,6651,{"$nulls":3},"C16H19NO4",{"$nulls":3},"InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13-,14+/m0/s1","AYDBLCSLKNTEJL-RFQIPJPRSA-N",{"$nulls":6},289.1314081,"Norcocaine","InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3","AYDBLCSLKNTEJL-UHFFFAOYSA-N","InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13-,14+/m0/s1","AYDBLCSLKNTEJL-RFQIPJPRSA-N",0,1,0,644007,"http://pubchem.ncbi.nlm.nih.gov/compound/644007","wikidata","Norcocaine///(-)-Norcocaine///18717-72-1///UNII-3SL7BR2M1E///3SL7BR2M1E///N-Demethylcocaine///AC1LD8F0///SCHEMBL328855///61585-22-6 (hydrochloride)///ZINC6523804///FT-0673059///methyl (1S,3S,4R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-4-carboxylate///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-, methyl ester, (1R,2R,3S,5S)- (9CI)///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-, methyl ester, [1R-(exo,exo)]-///8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-, methyl ester, (1R,2R,3S,5S)-///887227-42-1",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
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3-(benzoyloxy)-, methyl ester, (1R,2R,3S,5S)- (9CI)///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-, methyl ester, [1R-(exo,exo)]-///8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-, methyl ester, (1R,2R,3S,5S)-///887227-42-1",null,6651,{"$nulls":3},"C16H19NO4",{"$nulls":3},"InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13-,14+/m0/s1","AYDBLCSLKNTEJL-RFQIPJPRSA-N",{"$nulls":6},289.1314081,"Norcocaine","InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3","AYDBLCSLKNTEJL-UHFFFAOYSA-N","InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13-,14+/m0/s1","AYDBLCSLKNTEJL-RFQIPJPRSA-N",0,1,0,644007,"http://pubchem.ncbi.nlm.nih.gov/compound/644007","wikidata","Norcocaine///(-)-Norcocaine///18717-72-1///UNII-3SL7BR2M1E///3SL7BR2M1E///N-Demethylcocaine///AC1LD8F0///SCHEMBL328855///61585-22-6 (hydrochloride)///ZINC6523804///FT-0673059///methyl (1S,3S,4R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-4-carboxylate///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-, methyl ester, (1R,2R,3S,5S)- (9CI)///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-, methyl ester, [1R-(exo,exo)]-///8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-, methyl ester, (1R,2R,3S,5S)-///887227-42-1",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
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3-(benzoyloxy)-, methyl ester, (1R,2R,3S,5S)- (9CI)///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-, methyl ester, [1R-(exo,exo)]-///8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-, methyl ester, 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carboxylesterases.","C16H19NO4",{"$nulls":3},"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1","GVGYEFKIHJTNQZ-RFQIPJPRSA-N",null,"C10847","http://www.genome.jp/dbget-bin/www_bget?C10847",null,null,"CPD-14389",289.1314081,"benzoylecgonine","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1","GVGYEFKIHJTNQZ-RFQIPJPRSA-N",0,1,0,448223,"http://pubchem.ncbi.nlm.nih.gov/compound/448223","chebi///wikidata///metacyc","benzoylecgonine///O-Benzoylecgonine///(-)-Benzoylecgonine///o-Benzoyl-(-)-ecgonine///Benzoylecgonine solution///519-09-5///Ecgonine benzoate///CHEBI:41001///3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid///Benzoylecogonine///UNII-5353I8I6YS///(1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid///(1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid///DSSTox_CID_26758///DSSTox_RID_81882///DSSTox_GSID_46758///CAS-519-09-5///Theracys///Cocaine metabolite///NCGC00168248-01///NCGC00168248-02///AC1L9LQO///Epitope ID:158630///B4147_FLUKA///B4147_SIGMA///B8900_FLUKA///B8900_SIGMA///SCHEMBL116803///CHEMBL1231248///CTK1G9668///Ecgonine, benzoate (6CI,7CI)///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, [1R-(exo,exo)]-///5353I8I6YS///ZINC2572652///EINECS 208-263-5///Tox21_112607///Tox21_112853///MFCD00070263///DB01515///AK115678///(1R,5S,8R)-2beta-Carboxy-3beta-(benzoyloxy)tropane///(1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid///1alphaH,5alphaH-Tropane-2beta-carboxylic acid, 3beta-hydroxy-, benzoate (ester) (8CI)///3-beta-hydroxy-1-alpha-H,-5-alpha-H-tropane-2-beta-carboxylic acid benzoate///8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)-///(1beta,5beta,8-anti)-3beta-Benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2beta-carboxylic acid///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)- (9CI)",null,38398,"CHEBI:41001","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41001","A  benzoate ester metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases.","C16H19NO4",{"$nulls":3},"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1","GVGYEFKIHJTNQZ-RFQIPJPRSA-N",null,"C10847","http://www.genome.jp/dbget-bin/www_bget?C10847",null,null,"CPD-14389",289.1314081,"benzoylecgonine","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1","GVGYEFKIHJTNQZ-RFQIPJPRSA-N",0,1,0,448223,"http://pubchem.ncbi.nlm.nih.gov/compound/448223","chebi///wikidata///metacyc","benzoylecgonine///O-Benzoylecgonine///(-)-Benzoylecgonine///o-Benzoyl-(-)-ecgonine///Benzoylecgonine solution///519-09-5///Ecgonine benzoate///CHEBI:41001///3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid///Benzoylecogonine///UNII-5353I8I6YS///(1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid///(1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid///DSSTox_CID_26758///DSSTox_RID_81882///DSSTox_GSID_46758///CAS-519-09-5///Theracys///Cocaine metabolite///NCGC00168248-01///NCGC00168248-02///AC1L9LQO///Epitope ID:158630///B4147_FLUKA///B4147_SIGMA///B8900_FLUKA///B8900_SIGMA///SCHEMBL116803///CHEMBL1231248///CTK1G9668///Ecgonine, benzoate (6CI,7CI)///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, [1R-(exo,exo)]-///5353I8I6YS///ZINC2572652///EINECS 208-263-5///Tox21_112607///Tox21_112853///MFCD00070263///DB01515///AK115678///(1R,5S,8R)-2beta-Carboxy-3beta-(benzoyloxy)tropane///(1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid///1alphaH,5alphaH-Tropane-2beta-carboxylic acid, 3beta-hydroxy-, benzoate (ester) (8CI)///3-beta-hydroxy-1-alpha-H,-5-alpha-H-tropane-2-beta-carboxylic acid benzoate///8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)-///(1beta,5beta,8-anti)-3beta-Benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2beta-carboxylic acid///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)- (9CI)",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
[312,2.9655383,7313670,43.33,"('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')","[(53.079433441162109, 3341.616455078125), (56.9656982421875, 53346.46484375), (72.377433776855469, 3832.7275390625), (84.9603271484375, 16154.9580078125), (88.80120849609375, 4720.3662109375), (91.054817199707031, 96415.0546875), (95.04962158203125, 19622.3984375), (97.028587341308594, 6290.3349609375), (117.89051055908203, 3967.3076171875), (122.06003570556641, 16449.486328125), (135.03150939941406, 7077.47802734375), (149.0234375, 28379.525390625), (150.05487060546875, 65496.66796875), (162.0655517578125, 6652.94091796875), (163.07476806640625, 5536.4580078125), (178.0501708984375, 86132.1875), (188.08232116699219, 15593.76953125), (189.089599609375, 31502.365234375), (190.09872436523438, 4558.6953125), (196.06295776367188, 7839.7890625), (200.08319091796875, 4437.0458984375), (207.05525207519531, 5644.421875), (208.99943542480469, 5578.76123046875), (212.08210754394531, 20589.9609375), (213.08926391601562, 62141.8046875), (224.02102661132812, 8482.873046875), (224.04010009765625, 12390.83984375), (224.05819702148438, 13972.806640625), (226.0498046875, 23641.8046875), (226.09751892089844, 17039.662109375), (228.07737731933594, 7255.82080078125), (239.08181762695312, 30595.62890625), (240.11312866210938, 221932.171875), (241.08528137207031, 43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_GVGYEFKIHJTNQZ-RFQIPJPRSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000447655,"GVGYEFKIHJTNQZ-RFQIPJPRSA-N",38398,"CHEBI:41001","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41001","A  benzoate ester metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases.","C16H19NO4",{"$nulls":3},"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1","GVGYEFKIHJTNQZ-RFQIPJPRSA-N",null,"C10847","http://www.genome.jp/dbget-bin/www_bget?C10847",null,null,"CPD-14389",289.1314081,"benzoylecgonine","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1","GVGYEFKIHJTNQZ-RFQIPJPRSA-N",0,1,0,448223,"http://pubchem.ncbi.nlm.nih.gov/compound/448223","chebi///wikidata///metacyc","benzoylecgonine///O-Benzoylecgonine///(-)-Benzoylecgonine///o-Benzoyl-(-)-ecgonine///Benzoylecgonine solution///519-09-5///Ecgonine benzoate///CHEBI:41001///3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid///Benzoylecogonine///UNII-5353I8I6YS///(1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid///(1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid///DSSTox_CID_26758///DSSTox_RID_81882///DSSTox_GSID_46758///CAS-519-09-5///Theracys///Cocaine metabolite///NCGC00168248-01///NCGC00168248-02///AC1L9LQO///Epitope ID:158630///B4147_FLUKA///B4147_SIGMA///B8900_FLUKA///B8900_SIGMA///SCHEMBL116803///CHEMBL1231248///CTK1G9668///Ecgonine, benzoate (6CI,7CI)///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, [1R-(exo,exo)]-///5353I8I6YS///ZINC2572652///EINECS 208-263-5///Tox21_112607///Tox21_112853///MFCD00070263///DB01515///AK115678///(1R,5S,8R)-2beta-Carboxy-3beta-(benzoyloxy)tropane///(1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid///1alphaH,5alphaH-Tropane-2beta-carboxylic acid, 3beta-hydroxy-, benzoate (ester) (8CI)///3-beta-hydroxy-1-alpha-H,-5-alpha-H-tropane-2-beta-carboxylic acid benzoate///8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)-///(1beta,5beta,8-anti)-3beta-Benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2beta-carboxylic acid///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)- (9CI)",null,38398,"CHEBI:41001","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41001","A  benzoate ester metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases.","C16H19NO4",{"$nulls":3},"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1","GVGYEFKIHJTNQZ-RFQIPJPRSA-N",null,"C10847","http://www.genome.jp/dbget-bin/www_bget?C10847",null,null,"CPD-14389",289.1314081,"benzoylecgonine","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1","GVGYEFKIHJTNQZ-RFQIPJPRSA-N",0,1,0,448223,"http://pubchem.ncbi.nlm.nih.gov/compound/448223","chebi///wikidata///metacyc","benzoylecgonine///O-Benzoylecgonine///(-)-Benzoylecgonine///o-Benzoyl-(-)-ecgonine///Benzoylecgonine solution///519-09-5///Ecgonine benzoate///CHEBI:41001///3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid///Benzoylecogonine///UNII-5353I8I6YS///(1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid///(1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid///DSSTox_CID_26758///DSSTox_RID_81882///DSSTox_GSID_46758///CAS-519-09-5///Theracys///Cocaine metabolite///NCGC00168248-01///NCGC00168248-02///AC1L9LQO///Epitope ID:158630///B4147_FLUKA///B4147_SIGMA///B8900_FLUKA///B8900_SIGMA///SCHEMBL116803///CHEMBL1231248///CTK1G9668///Ecgonine, benzoate (6CI,7CI)///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, [1R-(exo,exo)]-///5353I8I6YS///ZINC2572652///EINECS 208-263-5///Tox21_112607///Tox21_112853///MFCD00070263///DB01515///AK115678///(1R,5S,8R)-2beta-Carboxy-3beta-(benzoyloxy)tropane///(1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid///1alphaH,5alphaH-Tropane-2beta-carboxylic acid, 3beta-hydroxy-, benzoate (ester) (8CI)///3-beta-hydroxy-1-alpha-H,-5-alpha-H-tropane-2-beta-carboxylic acid benzoate///8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)-///(1beta,5beta,8-anti)-3beta-Benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2beta-carboxylic acid///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)- (9CI)",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
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carboxylesterases.","C16H19NO4",{"$nulls":3},"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1","GVGYEFKIHJTNQZ-RFQIPJPRSA-N",null,"C10847","http://www.genome.jp/dbget-bin/www_bget?C10847",null,null,"CPD-14389",289.1314081,"benzoylecgonine","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1","GVGYEFKIHJTNQZ-RFQIPJPRSA-N",0,1,0,448223,"http://pubchem.ncbi.nlm.nih.gov/compound/448223","chebi///wikidata///metacyc","benzoylecgonine///O-Benzoylecgonine///(-)-Benzoylecgonine///o-Benzoyl-(-)-ecgonine///Benzoylecgonine solution///519-09-5///Ecgonine benzoate///CHEBI:41001///3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid///Benzoylecogonine///UNII-5353I8I6YS///(1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid///(1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid///DSSTox_CID_26758///DSSTox_RID_81882///DSSTox_GSID_46758///CAS-519-09-5///Theracys///Cocaine metabolite///NCGC00168248-01///NCGC00168248-02///AC1L9LQO///Epitope ID:158630///B4147_FLUKA///B4147_SIGMA///B8900_FLUKA///B8900_SIGMA///SCHEMBL116803///CHEMBL1231248///CTK1G9668///Ecgonine, benzoate (6CI,7CI)///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, [1R-(exo,exo)]-///5353I8I6YS///ZINC2572652///EINECS 208-263-5///Tox21_112607///Tox21_112853///MFCD00070263///DB01515///AK115678///(1R,5S,8R)-2beta-Carboxy-3beta-(benzoyloxy)tropane///(1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid///1alphaH,5alphaH-Tropane-2beta-carboxylic acid, 3beta-hydroxy-, benzoate (ester) (8CI)///3-beta-hydroxy-1-alpha-H,-5-alpha-H-tropane-2-beta-carboxylic acid benzoate///8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)-///(1beta,5beta,8-anti)-3beta-Benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2beta-carboxylic acid///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)- (9CI)",null,38398,"CHEBI:41001","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41001","A  benzoate ester metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases.","C16H19NO4",{"$nulls":3},"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1","GVGYEFKIHJTNQZ-RFQIPJPRSA-N",null,"C10847","http://www.genome.jp/dbget-bin/www_bget?C10847",null,null,"CPD-14389",289.1314081,"benzoylecgonine","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)","GVGYEFKIHJTNQZ-UHFFFAOYSA-N","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1","GVGYEFKIHJTNQZ-RFQIPJPRSA-N",0,1,0,448223,"http://pubchem.ncbi.nlm.nih.gov/compound/448223","chebi///wikidata///metacyc","benzoylecgonine///O-Benzoylecgonine///(-)-Benzoylecgonine///o-Benzoyl-(-)-ecgonine///Benzoylecgonine solution///519-09-5///Ecgonine benzoate///CHEBI:41001///3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid///Benzoylecogonine///UNII-5353I8I6YS///(1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid///(1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid///DSSTox_CID_26758///DSSTox_RID_81882///DSSTox_GSID_46758///CAS-519-09-5///Theracys///Cocaine metabolite///NCGC00168248-01///NCGC00168248-02///AC1L9LQO///Epitope ID:158630///B4147_FLUKA///B4147_SIGMA///B8900_FLUKA///B8900_SIGMA///SCHEMBL116803///CHEMBL1231248///CTK1G9668///Ecgonine, benzoate (6CI,7CI)///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, [1R-(exo,exo)]-///5353I8I6YS///ZINC2572652///EINECS 208-263-5///Tox21_112607///Tox21_112853///MFCD00070263///DB01515///AK115678///(1R,5S,8R)-2beta-Carboxy-3beta-(benzoyloxy)tropane///(1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid///1alphaH,5alphaH-Tropane-2beta-carboxylic acid, 3beta-hydroxy-, benzoate (ester) (8CI)///3-beta-hydroxy-1-alpha-H,-5-alpha-H-tropane-2-beta-carboxylic acid benzoate///8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)-///(1beta,5beta,8-anti)-3beta-Benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2beta-carboxylic acid///8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)- (9CI)",null,5179,"AN2","WaterND",-15343.56592,3683.818132,-4.165125794,0.005910538,"312.1726@7.89",0.044143916,7.89]
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R///Chloropyribenzamine///Chlorpyraminum///Chloroneoantergan///59-32-5///UNII-2K3L8O9SOV///NSC 241038///Chloropyraminum [INN-Latin]///Cloropiramina [INN-Spanish]///N-(p-Chlorobenzyl)-N',N'-dimethyl-N-(2-pyridyl)ethylenediamine///EINECS 200-421-1///BRN 0257085///2-((p-Chlorobenzyl)(2-(dimethylamino)ethyl)amino)pyridine///Pyridine, 2-((p-chlorobenzyl)(2-(dimethylamino)ethyl)amino)-///Ethylenediamine, N-(p-chlorobenzyl)-N',N'-dimethyl-N-(2-pyridyl)-///C16H20ClN3///p-Chlorbenzyl-.alpha.-pyridyl-dimethyl-aethylendiamin///2-((p-Chlorobenzyl)(2-dimethylaminoethyl)amino)pyridine///p-Chlorbenzyl-alpha-pyridyl-dimethyl-aethylendiamin [German]///2-[(4-CHLOROBENZYL)[2-(DIMETHYLAMINO)ETHYL]AMINO]PYRIDINE///1,2-Ethanediamine, N-[(4-chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-///N-(4-Chlorobenzyl)-N',N'-dimethyl-N-(pyridin-2-yl)ethane-1,2-diamine///NCGC00016672-01///NCGC00016672-04///CAS-6170-42-9///2-[(p-Chlorobenzyl)[2-(dimethylamino)ethyl]amino]pyridine///Chloropyraminum///Cloropiramina///Pyridine, 2-[(p-chlorobenzyl)[2-(dimethylamino)ethyl]amino]-///1,2-Ethanediamine, N-((4-chlorophenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-///Chloropyramine (INN)///Prestwick0_000807///Prestwick1_000807///Prestwick2_000807///Prestwick3_000807///Chloropyramine [INN:DCF]///AC1L18UO///AC1Q3NU4///2K3L8O9SOV///SCHEMBL30021///BSPBio_000673///SPBio_002594///BPBio1_000741///CHEMBL1194287///unspecified HCl of chloropyramine///ICKFFNBDFNZJSX-UHFFFAOYSA-N///6170-42-9 (mono-hydrochloride)///NSC241038///STL483421///ZINC20148995///AKOS024323312///WLN: T6NJ BN2N1&1&1R DG///DB08800///MCULE-5568455528///NSC-241038///NCGC00016672-02///10458-04-5 (unspecified hydrochloride)///KB-226463///LS-131069///D07195///p-Chlorbenzyl-alpha-pyridyl-dimethyl-aethylendiamin///n-dimethylaminoethyl-n-p-chlorobenzyl-a-aminopyridine///2-[(p-Chlorobenzyl)[2-(dimethylamino)ethyl]pyridine///BRD-K83257731-003-03-7///1, N-[(4-chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-///N,N-Dimethyl-N'-(p-chlorobenzyl)-N'-(2-pyridyl)ethylenediamine///N-(p-chlorobenzyl)-N-(2-pyridyl)-N',N''-dimethylethylenediamine///N-(4-chlorobenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine///N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridin-2-amine///1,2-Ethanediamine, N-((4-chlorophenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl- 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R///Chloropyribenzamine///Chlorpyraminum///Chloroneoantergan///59-32-5///UNII-2K3L8O9SOV///NSC 241038///Chloropyraminum [INN-Latin]///Cloropiramina [INN-Spanish]///N-(p-Chlorobenzyl)-N',N'-dimethyl-N-(2-pyridyl)ethylenediamine///EINECS 200-421-1///BRN 0257085///2-((p-Chlorobenzyl)(2-(dimethylamino)ethyl)amino)pyridine///Pyridine, 2-((p-chlorobenzyl)(2-(dimethylamino)ethyl)amino)-///Ethylenediamine, N-(p-chlorobenzyl)-N',N'-dimethyl-N-(2-pyridyl)-///C16H20ClN3///p-Chlorbenzyl-.alpha.-pyridyl-dimethyl-aethylendiamin///2-((p-Chlorobenzyl)(2-dimethylaminoethyl)amino)pyridine///p-Chlorbenzyl-alpha-pyridyl-dimethyl-aethylendiamin [German]///2-[(4-CHLOROBENZYL)[2-(DIMETHYLAMINO)ETHYL]AMINO]PYRIDINE///1,2-Ethanediamine, N-[(4-chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-///N-(4-Chlorobenzyl)-N',N'-dimethyl-N-(pyridin-2-yl)ethane-1,2-diamine///NCGC00016672-01///NCGC00016672-04///CAS-6170-42-9///2-[(p-Chlorobenzyl)[2-(dimethylamino)ethyl]amino]pyridine///Chloropyraminum///Cloropiramina///Pyridine, 2-[(p-chlorobenzyl)[2-(dimethylamino)ethyl]amino]-///1,2-Ethanediamine, N-((4-chlorophenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-///Chloropyramine (INN)///Prestwick0_000807///Prestwick1_000807///Prestwick2_000807///Prestwick3_000807///Chloropyramine [INN:DCF]///AC1L18UO///AC1Q3NU4///2K3L8O9SOV///SCHEMBL30021///BSPBio_000673///SPBio_002594///BPBio1_000741///CHEMBL1194287///unspecified HCl of chloropyramine///ICKFFNBDFNZJSX-UHFFFAOYSA-N///6170-42-9 (mono-hydrochloride)///NSC241038///STL483421///ZINC20148995///AKOS024323312///WLN: T6NJ BN2N1&1&1R DG///DB08800///MCULE-5568455528///NSC-241038///NCGC00016672-02///10458-04-5 (unspecified hydrochloride)///KB-226463///LS-131069///D07195///p-Chlorbenzyl-alpha-pyridyl-dimethyl-aethylendiamin///n-dimethylaminoethyl-n-p-chlorobenzyl-a-aminopyridine///2-[(p-Chlorobenzyl)[2-(dimethylamino)ethyl]pyridine///BRD-K83257731-003-03-7///1, N-[(4-chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-///N,N-Dimethyl-N'-(p-chlorobenzyl)-N'-(2-pyridyl)ethylenediamine///N-(p-chlorobenzyl)-N-(2-pyridyl)-N',N''-dimethylethylenediamine///N-(4-chlorobenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine///N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridin-2-amine///1,2-Ethanediamine, N-((4-chlorophenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl- (9CI)///N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine",null,375,"AN2","WaterND",-73356486.53,21782062.03,-3.367747572,0.015084389,"312.1250@3.82",0.078022221,3.82]
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43564.0390625), (241.12086486816406, 55701.40234375), (242.03459167480469, 7789.50439453125), (243.07736206054688, 31293.716796875), (252.05319213867188, 9886.32421875), (252.11233520507812, 7721.98779296875), (253.08468627929688, 42793.3984375), (254.09230041503906, 6681.24951171875), (256.10781860351562, 6148.35009765625), (267.07632446289062, 298212.09375), (268.07894897460938, 24473.92578125), (268.10836791992188, 43139.60546875), (269.080078125, 42483.80078125), (269.11572265625, 268439.875), (270.0286865234375, 18523.25), (270.1185302734375, 28543.015625), (271.09527587890625, 16678.3828125), (282.02780151367188, 15995.2177734375), (284.10275268554688, 110383.9453125), (285.1082763671875, 4381.50830078125), (295.10787963867188, 20909.26171875), (297.11093139648438, 444568.65625), (298.1131591796875, 59696.05078125)]","/project/projectdirs/metatlas/projects/clean_pactolus_trees/FragTreeLibrary_test_hdf5_5_ICKFFNBDFNZJSX-UHFFFAOYSA-N.h5",5,22.989218,0.01,0.01,"[-1.00727646677, -2.01510150677, 0.00054857990946]",0.000353236,"ICKFFNBDFNZJSX-UHFFFAOYSA-N",46897,"CHEBI:94767","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94767",null,"C16H20ClN3","HMDB15690","http://www.hmdb.ca/metabolites/HMDB15690",null,"InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3","ICKFFNBDFNZJSX-UHFFFAOYSA-N",{"$nulls":6},289.1345753,"Chloropyramine","InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3","ICKFFNBDFNZJSX-UHFFFAOYSA-N","InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3","ICKFFNBDFNZJSX-UHFFFAOYSA-N",0,1,0,25295,"http://pubchem.ncbi.nlm.nih.gov/compound/25295","chebi///wikidata///gnps///hmdb","Chloropyramine///Halopyramine///Chlorpyramine///Suprastin///Avapena///Synopen///Anaphylline///Synpen///Chlorneoantergan///Allergan S///Synopen R///Chloropyribenzamine///Chlorpyraminum///Chloroneoantergan///59-32-5///UNII-2K3L8O9SOV///NSC 241038///Chloropyraminum [INN-Latin]///Cloropiramina [INN-Spanish]///N-(p-Chlorobenzyl)-N',N'-dimethyl-N-(2-pyridyl)ethylenediamine///EINECS 200-421-1///BRN 0257085///2-((p-Chlorobenzyl)(2-(dimethylamino)ethyl)amino)pyridine///Pyridine, 2-((p-chlorobenzyl)(2-(dimethylamino)ethyl)amino)-///Ethylenediamine, N-(p-chlorobenzyl)-N',N'-dimethyl-N-(2-pyridyl)-///C16H20ClN3///p-Chlorbenzyl-.alpha.-pyridyl-dimethyl-aethylendiamin///2-((p-Chlorobenzyl)(2-dimethylaminoethyl)amino)pyridine///p-Chlorbenzyl-alpha-pyridyl-dimethyl-aethylendiamin [German]///2-[(4-CHLOROBENZYL)[2-(DIMETHYLAMINO)ETHYL]AMINO]PYRIDINE///1,2-Ethanediamine, N-[(4-chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-///N-(4-Chlorobenzyl)-N',N'-dimethyl-N-(pyridin-2-yl)ethane-1,2-diamine///NCGC00016672-01///NCGC00016672-04///CAS-6170-42-9///2-[(p-Chlorobenzyl)[2-(dimethylamino)ethyl]amino]pyridine///Chloropyraminum///Cloropiramina///Pyridine, 2-[(p-chlorobenzyl)[2-(dimethylamino)ethyl]amino]-///1,2-Ethanediamine, N-((4-chlorophenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-///Chloropyramine (INN)///Prestwick0_000807///Prestwick1_000807///Prestwick2_000807///Prestwick3_000807///Chloropyramine [INN:DCF]///AC1L18UO///AC1Q3NU4///2K3L8O9SOV///SCHEMBL30021///BSPBio_000673///SPBio_002594///BPBio1_000741///CHEMBL1194287///unspecified HCl of chloropyramine///ICKFFNBDFNZJSX-UHFFFAOYSA-N///6170-42-9 (mono-hydrochloride)///NSC241038///STL483421///ZINC20148995///AKOS024323312///WLN: T6NJ BN2N1&1&1R DG///DB08800///MCULE-5568455528///NSC-241038///NCGC00016672-02///10458-04-5 (unspecified hydrochloride)///KB-226463///LS-131069///D07195///p-Chlorbenzyl-alpha-pyridyl-dimethyl-aethylendiamin///n-dimethylaminoethyl-n-p-chlorobenzyl-a-aminopyridine///2-[(p-Chlorobenzyl)[2-(dimethylamino)ethyl]pyridine///BRD-K83257731-003-03-7///1, N-[(4-chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-///N,N-Dimethyl-N'-(p-chlorobenzyl)-N'-(2-pyridyl)ethylenediamine///N-(p-chlorobenzyl)-N-(2-pyridyl)-N',N''-dimethylethylenediamine///N-(4-chlorobenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine///N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridin-2-amine///1,2-Ethanediamine, N-((4-chlorophenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl- (9CI)///N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine",null,46897,"CHEBI:94767","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94767",null,"C16H20ClN3","HMDB15690","http://www.hmdb.ca/metabolites/HMDB15690",null,"InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3","ICKFFNBDFNZJSX-UHFFFAOYSA-N",{"$nulls":6},289.1345753,"Chloropyramine","InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3","ICKFFNBDFNZJSX-UHFFFAOYSA-N","InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3","ICKFFNBDFNZJSX-UHFFFAOYSA-N",0,1,0,25295,"http://pubchem.ncbi.nlm.nih.gov/compound/25295","chebi///wikidata///gnps///hmdb","Chloropyramine///Halopyramine///Chlorpyramine///Suprastin///Avapena///Synopen///Anaphylline///Synpen///Chlorneoantergan///Allergan S///Synopen R///Chloropyribenzamine///Chlorpyraminum///Chloroneoantergan///59-32-5///UNII-2K3L8O9SOV///NSC 241038///Chloropyraminum [INN-Latin]///Cloropiramina [INN-Spanish]///N-(p-Chlorobenzyl)-N',N'-dimethyl-N-(2-pyridyl)ethylenediamine///EINECS 200-421-1///BRN 0257085///2-((p-Chlorobenzyl)(2-(dimethylamino)ethyl)amino)pyridine///Pyridine, 2-((p-chlorobenzyl)(2-(dimethylamino)ethyl)amino)-///Ethylenediamine, N-(p-chlorobenzyl)-N',N'-dimethyl-N-(2-pyridyl)-///C16H20ClN3///p-Chlorbenzyl-.alpha.-pyridyl-dimethyl-aethylendiamin///2-((p-Chlorobenzyl)(2-dimethylaminoethyl)amino)pyridine///p-Chlorbenzyl-alpha-pyridyl-dimethyl-aethylendiamin [German]///2-[(4-CHLOROBENZYL)[2-(DIMETHYLAMINO)ETHYL]AMINO]PYRIDINE///1,2-Ethanediamine, N-[(4-chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-///N-(4-Chlorobenzyl)-N',N'-dimethyl-N-(pyridin-2-yl)ethane-1,2-diamine///NCGC00016672-01///NCGC00016672-04///CAS-6170-42-9///2-[(p-Chlorobenzyl)[2-(dimethylamino)ethyl]amino]pyridine///Chloropyraminum///Cloropiramina///Pyridine, 2-[(p-chlorobenzyl)[2-(dimethylamino)ethyl]amino]-///1,2-Ethanediamine, N-((4-chlorophenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-///Chloropyramine (INN)///Prestwick0_000807///Prestwick1_000807///Prestwick2_000807///Prestwick3_000807///Chloropyramine [INN:DCF]///AC1L18UO///AC1Q3NU4///2K3L8O9SOV///SCHEMBL30021///BSPBio_000673///SPBio_002594///BPBio1_000741///CHEMBL1194287///unspecified HCl of chloropyramine///ICKFFNBDFNZJSX-UHFFFAOYSA-N///6170-42-9 (mono-hydrochloride)///NSC241038///STL483421///ZINC20148995///AKOS024323312///WLN: T6NJ BN2N1&1&1R DG///DB08800///MCULE-5568455528///NSC-241038///NCGC00016672-02///10458-04-5 (unspecified hydrochloride)///KB-226463///LS-131069///D07195///p-Chlorbenzyl-alpha-pyridyl-dimethyl-aethylendiamin///n-dimethylaminoethyl-n-p-chlorobenzyl-a-aminopyridine///2-[(p-Chlorobenzyl)[2-(dimethylamino)ethyl]pyridine///BRD-K83257731-003-03-7///1, N-[(4-chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-///N,N-Dimethyl-N'-(p-chlorobenzyl)-N'-(2-pyridyl)ethylenediamine///N-(p-chlorobenzyl)-N-(2-pyridyl)-N',N''-dimethylethylenediamine///N-(4-chlorobenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine///N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridin-2-amine///1,2-Ethanediamine, N-((4-chlorophenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl- (9CI)///N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine",null,5341,"AN2","WaterND",-1231820.683,279719.0193,-4.403778784,0.004549782,"312.1249@3.76",0.037898075,3.76]
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R///Chloropyribenzamine///Chlorpyraminum///Chloroneoantergan///59-32-5///UNII-2K3L8O9SOV///NSC 241038///Chloropyraminum [INN-Latin]///Cloropiramina [INN-Spanish]///N-(p-Chlorobenzyl)-N',N'-dimethyl-N-(2-pyridyl)ethylenediamine///EINECS 200-421-1///BRN 0257085///2-((p-Chlorobenzyl)(2-(dimethylamino)ethyl)amino)pyridine///Pyridine, 2-((p-chlorobenzyl)(2-(dimethylamino)ethyl)amino)-///Ethylenediamine, N-(p-chlorobenzyl)-N',N'-dimethyl-N-(2-pyridyl)-///C16H20ClN3///p-Chlorbenzyl-.alpha.-pyridyl-dimethyl-aethylendiamin///2-((p-Chlorobenzyl)(2-dimethylaminoethyl)amino)pyridine///p-Chlorbenzyl-alpha-pyridyl-dimethyl-aethylendiamin [German]///2-[(4-CHLOROBENZYL)[2-(DIMETHYLAMINO)ETHYL]AMINO]PYRIDINE///1,2-Ethanediamine, N-[(4-chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-///N-(4-Chlorobenzyl)-N',N'-dimethyl-N-(pyridin-2-yl)ethane-1,2-diamine///NCGC00016672-01///NCGC00016672-04///CAS-6170-42-9///2-[(p-Chlorobenzyl)[2-(dimethylamino)ethyl]amino]pyridine///Chloropyraminum///Cloropiramina///Pyridine, 2-[(p-chlorobenzyl)[2-(dimethylamino)ethyl]amino]-///1,2-Ethanediamine, N-((4-chlorophenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-///Chloropyramine (INN)///Prestwick0_000807///Prestwick1_000807///Prestwick2_000807///Prestwick3_000807///Chloropyramine [INN:DCF]///AC1L18UO///AC1Q3NU4///2K3L8O9SOV///SCHEMBL30021///BSPBio_000673///SPBio_002594///BPBio1_000741///CHEMBL1194287///unspecified HCl of chloropyramine///ICKFFNBDFNZJSX-UHFFFAOYSA-N///6170-42-9 (mono-hydrochloride)///NSC241038///STL483421///ZINC20148995///AKOS024323312///WLN: T6NJ BN2N1&1&1R DG///DB08800///MCULE-5568455528///NSC-241038///NCGC00016672-02///10458-04-5 (unspecified hydrochloride)///KB-226463///LS-131069///D07195///p-Chlorbenzyl-alpha-pyridyl-dimethyl-aethylendiamin///n-dimethylaminoethyl-n-p-chlorobenzyl-a-aminopyridine///2-[(p-Chlorobenzyl)[2-(dimethylamino)ethyl]pyridine///BRD-K83257731-003-03-7///1, N-[(4-chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-///N,N-Dimethyl-N'-(p-chlorobenzyl)-N'-(2-pyridyl)ethylenediamine///N-(p-chlorobenzyl)-N-(2-pyridyl)-N',N''-dimethylethylenediamine///N-(4-chlorobenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine///N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridin-2-amine///1,2-Ethanediamine, N-((4-chlorophenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl- (9CI)///N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine",null,46897,"CHEBI:94767","http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94767",null,"C16H20ClN3","HMDB15690","http://www.hmdb.ca/metabolites/HMDB15690",null,"InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3","ICKFFNBDFNZJSX-UHFFFAOYSA-N",{"$nulls":6},289.1345753,"Chloropyramine","InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3","ICKFFNBDFNZJSX-UHFFFAOYSA-N","InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3","ICKFFNBDFNZJSX-UHFFFAOYSA-N",0,1,0,25295,"http://pubchem.ncbi.nlm.nih.gov/compound/25295","chebi///wikidata///gnps///hmdb","Chloropyramine///Halopyramine///Chlorpyramine///Suprastin///Avapena///Synopen///Anaphylline///Synpen///Chlorneoantergan///Allergan S///Synopen R///Chloropyribenzamine///Chlorpyraminum///Chloroneoantergan///59-32-5///UNII-2K3L8O9SOV///NSC 241038///Chloropyraminum [INN-Latin]///Cloropiramina [INN-Spanish]///N-(p-Chlorobenzyl)-N',N'-dimethyl-N-(2-pyridyl)ethylenediamine///EINECS 200-421-1///BRN 0257085///2-((p-Chlorobenzyl)(2-(dimethylamino)ethyl)amino)pyridine///Pyridine, 2-((p-chlorobenzyl)(2-(dimethylamino)ethyl)amino)-///Ethylenediamine, N-(p-chlorobenzyl)-N',N'-dimethyl-N-(2-pyridyl)-///C16H20ClN3///p-Chlorbenzyl-.alpha.-pyridyl-dimethyl-aethylendiamin///2-((p-Chlorobenzyl)(2-dimethylaminoethyl)amino)pyridine///p-Chlorbenzyl-alpha-pyridyl-dimethyl-aethylendiamin [German]///2-[(4-CHLOROBENZYL)[2-(DIMETHYLAMINO)ETHYL]AMINO]PYRIDINE///1,2-Ethanediamine, N-[(4-chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-///N-(4-Chlorobenzyl)-N',N'-dimethyl-N-(pyridin-2-yl)ethane-1,2-diamine///NCGC00016672-01///NCGC00016672-04///CAS-6170-42-9///2-[(p-Chlorobenzyl)[2-(dimethylamino)ethyl]amino]pyridine///Chloropyraminum///Cloropiramina///Pyridine, 2-[(p-chlorobenzyl)[2-(dimethylamino)ethyl]amino]-///1,2-Ethanediamine, N-((4-chlorophenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl-///Chloropyramine (INN)///Prestwick0_000807///Prestwick1_000807///Prestwick2_000807///Prestwick3_000807///Chloropyramine [INN:DCF]///AC1L18UO///AC1Q3NU4///2K3L8O9SOV///SCHEMBL30021///BSPBio_000673///SPBio_002594///BPBio1_000741///CHEMBL1194287///unspecified HCl of chloropyramine///ICKFFNBDFNZJSX-UHFFFAOYSA-N///6170-42-9 (mono-hydrochloride)///NSC241038///STL483421///ZINC20148995///AKOS024323312///WLN: T6NJ BN2N1&1&1R DG///DB08800///MCULE-5568455528///NSC-241038///NCGC00016672-02///10458-04-5 (unspecified hydrochloride)///KB-226463///LS-131069///D07195///p-Chlorbenzyl-alpha-pyridyl-dimethyl-aethylendiamin///n-dimethylaminoethyl-n-p-chlorobenzyl-a-aminopyridine///2-[(p-Chlorobenzyl)[2-(dimethylamino)ethyl]pyridine///BRD-K83257731-003-03-7///1, N-[(4-chlorophenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-///N,N-Dimethyl-N'-(p-chlorobenzyl)-N'-(2-pyridyl)ethylenediamine///N-(p-chlorobenzyl)-N-(2-pyridyl)-N',N''-dimethylethylenediamine///N-(4-chlorobenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine///N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridin-2-amine///1,2-Ethanediamine, N-((4-chlorophenyl)methyl)-N',N'-dimethyl-N-2-pyridinyl- (9CI)///N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine",null,5179,"AN2","WaterND",-15343.56592,3683.818132,-4.165125794,0.005910538,"312.1726@7.89",0.044143916,7.89]
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