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{"sheet":"代谢物信息总览表","index":0,"n_rows":531,"n_cols":59,"rows_kept":531}
["ID","Metabolite","Metab ID","KEGG Compound  ID","Library ID","M/Z","Mode","Adducts","Formula","Retention time","RSD","Fragmentation Score","Theoretical Fragmentation Score","Mass Error","CAS ID","KEGG Compound First Category","KEGG Compound Second Category","KEGG Pathway ID","KEGG Pathway First Category","KEGG Pathway Second Category","HMDB Superclass","HMDB Class","HMDB Subclass","DP12_1","DP12_2","DP12_3","DP12_4","DP12_5","DP12_6","DP12_7","DP12_8","DP15_1","DP15_2","DP15_3","DP15_4","DP15_5","DP15_6","DP15_7","DP15_8","DP9_1","DP9_2","DP9_3","DP9_4","DP9_5","DP9_6","DP9_7","DP9_8","DP0_1","DP0_2","DP0_3","DP0_4","DP0_5","DP0_6","DP0_7","DP0_8","QC01","QC02","QC03","QC04"]
["pos_10","Hypoxanthine","metab_9","C00262","HMDB0000157",137.045305652,"pos","M+H, M+K, M+Na, 2M+H, M+H-H2O","C5H4N4O",0.6852,0.0021,85.4,"-",-3.53978833417,"68-94-0","-","-","map01100;map00230","Metabolism;Metabolism","Global and overview maps;Nucleotide metabolism","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",6.636,6.5459,6.1107,6.2794,6.4499,6.161,5.5145,6.4496,6.8285,6.6549,6.5568,6.2365,5.5425,5.8437,6.5179,6.1697,6.6732,6.6859,6.6111,6.4711,5.9174,6.9722,6.7201,6.3604,5.8835,6.1771,6.0356,6.6913,6.5906,6.3398,6.3863,6.4087,6.5091,6.5287,6.5007,6.4918]
["pos_13","Phenylacetylglycine","metab_12","C05598","HMDB0000821",194.08051734,"pos","M+H, M+K, M+Na, 2M+H, M+H-H2O","C10H11NO3",2.118,0.0009,90.5,"-",-3.37854177924,"500-98-1","-","-","map00360","Metabolism","Amino acid metabolism","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",6.7562,6.8049,6.7693,6.1731,6.5526,6.1987,6.7977,6.9239,6.7647,6.7372,6.8,6.5105,6.5593,6.9888,6.9511,6.9614,6.8142,7.1237,7.0213,7.0027,6.8614,7.0754,6.7314,6.9843,6.5031,6.785,6.8113,6.7277,6.7104,6.6325,6.6803,6.6458,6.8796,6.8803,6.8919,6.8916]
["pos_32","N-Acetyl-DL-tryptophan","metab_31","-","-",247.106814516,"pos","M+H, M+Na, 2M+K, M+H-H2O","C13H14N2O3",2.6685,0.0042,96.4,"-",-3.67424407369,"-","-","-","-","-","-","-","-","-",5.7533,6.0653,5.8171,5.029,5.8177,5.1891,5.8738,6.1681,5.9287,5.9486,6.2538,5.5834,5.5261,6.2146,6.2279,6.162,6.077,6.301,6.2702,6.2292,6.1304,6.3287,6.0272,6.2268,5.9574,6.1272,6.247,5.9434,6.2139,6.0052,6.093,6.0191,6.1802,6.1518,6.1176,6.1196]
["pos_34","Diphenhydramine N-glucuronide","metab_33","-","HMDB0060897",433.205597923,"pos","M+H, M+Na, M+H-2H2O, M+H-H2O","C23H30NO7+",3.3245,0.0058,"-",61.9,-9.03700281052,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.3143,5.4287,3.7709,3.9473,3.1158,3.5436,4.3831,4.6414,5.193,3.8619,5.0274,4.2351,3.2579,5.2117,5.1275,5.0449,4.6013,4.0569,5.5706,4.6105,4.9752,5.1832,3.5761,5.1975,5.095,5.9902,5.7987,5.005,5.3296,5.4531,5.5964,5.5796,5.312,5.2406,5.279,5.2373]
["pos_46","3-Hydroxy-4-methoxyphenylacetic acid","metab_45","-","HMDB0000333",428.122026225,"pos","M+H-H2O, M+H, M+ACN+H, 2M+ACN+Na","C9H10O4",1.2998,0.0035,59.2,"-",-2.67079937014,"-","-","-","-","-","-","Benzenoids","Phenols","Methoxyphenols",4.3269,5.0528,4.2272,3.6685,4.4882,3.3732,4.3853,5.1525,4.9207,5.0628,5.3144,4.7523,4.8875,5.4378,5.3939,5.4405,4.9959,5.3624,5.4277,5.315,5.2061,5.6136,5.0697,5.2517,4.6639,5.5303,5.4322,4.9647,5.3867,5.1416,5.2282,5.2617,5.2975,5.3495,5.3136,5.323]
["pos_47","Pantothenic Acid","metab_46","C00864","HMDB0000210",220.117137466,"pos","M+H, M+Na, M+H-H2O, M+H-2H2O","C9H17NO5",1.2998,0.0014,90.5,"-",-3.70412503354,"79-83-4","Vitamins and Cofactors","Vitamins","map01100;map00770;map00410;map04977","Metabolism;Metabolism;Metabolism;Organismal Systems","Global and overview maps;Metabolism of cofactors and vitamins;Metabolism of other amino acids;Digestive system","Organooxygen compounds","Alcohols and polyols","Polyols",6.1585,6.3218,6.1219,5.5989,6.0894,5.34,5.9746,6.2381,6.1293,6.1768,6.2971,5.8717,5.879,6.2767,6.3316,6.2343,6.2781,6.3102,6.4168,6.3407,6.1476,6.4868,6.1909,6.3184,5.9219,6.034,6.1718,6.2032,6.2221,5.9978,6.0347,6.0323,6.2073,6.2167,6.2069,6.1927]
["pos_52","N-Acetyl-b-neuraminic acid","metab_51","-","-",274.091001049,"pos","M+H-2H2O, M+Na, M+H-H2O, M+H","C11H19NO9",0.6492,0.0015,67.4,"-",-3.64664886519,"-","-","-","-","-","-","-","-","-",5.3762,5.2165,5.3296,5.2536,5.2024,4.985,5.2744,5.279,5.3738,5.3604,4.8029,5.3249,5.321,5.1813,5.0459,5.2467,5.341,5.0414,5.0763,5.0937,5.2032,4.6742,5.3632,4.9628,5.9574,5.4363,5.7768,5.4941,5.3563,5.6471,5.634,5.5751,5.3605,5.3706,5.353,5.3491]
["pos_57","2-Formaminobenzoylacetate","metab_56","C05835","-",208.059726901,"pos","M+H, M+Na, 2M+K, M+ACN+H","C10H9NO4",1.7764,0.0029,52.5,"-",-3.4160435023,"-","-","-","map00380","Metabolism","Amino acid metabolism","-","-","-",5.6248,5.6937,5.464,5.1277,5.5269,5.0176,5.5598,5.6106,5.5712,5.5621,5.5823,5.233,5.1419,5.4562,5.5832,5.5177,5.5633,5.5219,5.7988,5.8006,5.514,5.8088,5.6184,5.6422,5.5178,5.7719,5.7916,5.534,5.9408,5.7443,5.7952,5.8109,5.6429,5.6536,5.6569,5.6874]
["pos_61","Allysine","metab_60","C04076;C01475","HMDB0059595;HMDB0001263",128.07020699,"pos","M+H-H2O, M+Na, M+ACN+H, M+H-2H2O","C6H11NO3",0.7248,0.0016,"-",56.3,-2.74326238778,"1962-83-0","-","-","map01100;map00310;map00300;map01230","Metabolism;Metabolism;Metabolism;Metabolism","Global and overview maps;Amino acid metabolism;Amino acid metabolism;Global and overview maps","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",5.3719,5.3358,5.3085,5.1593,5.3408,5.1189,5.313,5.3245,5.2589,5.273,5.3749,5.2409,5.2213,5.3598,5.3257,5.3415,5.3279,5.3033,5.4064,5.3565,5.3205,5.2392,5.3645,5.3383,5.3804,5.4772,5.4812,5.4765,5.591,5.4751,5.5281,5.5091,5.3851,5.3899,5.3836,5.3674]
["pos_66","2-Phenylethyl beta-D-glucopyranoside","metab_65","-","HMDB0029819",267.12163024,"pos","M+H-H2O, M+Na, M+H, M+H-2H2O","C14H20O6",2.4011,0.0045,"-",52.5,-3.76547296662,"18997-54-1","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.9296,4.6779,4.8076,4.409,4.7793,4.4326,4.8901,5.0959,4.7277,5.1011,5.3075,4.5338,4.7449,4.9042,4.9146,5.0127,4.9752,5.0307,4.7547,5.0601,5.0255,4.574,4.8808,5.0468,4.734,5.0118,5.3497,5.2745,5.7396,5.1253,5.2376,5.2542,5.0469,4.9909,5.022,4.9962]
["pos_84","Trimethylamine N-oxide","metab_83","C01104","HMDB0000925",76.0760743508,"pos","M+H, 2M+H, M+K","C3H9NO",0.5949,0.0036,97.4,"-",5.11541151999,"1184-78-7","-","-","-","-","-","Organic nitrogen compounds","Organonitrogen compounds","Aminoxides",5.4136,5.6028,5.0483,5.0991,5.3442,5.0342,5.3765,5.3311,5.16,5.4581,5.7753,5.6872,5.7759,6.1617,5.9821,6.1172,5.3059,5.5509,5.6117,5.2358,5.9898,4.903,5.3249,5.8742,6.0886,6.3099,6.2207,6.0892,6.1777,6.1239,6.1459,6.1569,5.9639,5.9906,5.9752,6.0213]
["pos_96","Salicyluric beta-D-glucuronide","metab_95","-","HMDB0240252",354.080763438,"pos","M+H, M+Na, M+H-H2O","C15H17NO10",1.859,0.005,"-",82.5,-3.76564383655,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.4234,5.0071,4.7265,3.9127,3.9926,3.6309,4.8055,5.0032,4.3725,4.2935,5.0738,4.1552,4.3436,5.0919,4.9666,5.0154,4.9252,5.3529,5.4004,4.9187,5.3208,4.0035,4.717,5.3788,4.6969,5.2017,5.1299,4.593,4.7333,4.7538,4.8809,4.7907,4.9666,4.9623,5.0258,4.9864]
["pos_101","Epidermin","metab_100","-","HMDB0034777",262.127523761,"pos","M+H, M+ACN+Na, M+H-H2O","C11H19NO6",1.9972,0.0021,"-",54.3,-3.79135356012,"126050-09-7","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.2378,5.3474,5.1813,4.862,5.1996,4.4156,5.2539,5.2891,5.4751,5.4799,5.6429,5.1686,5.1314,5.2932,5.4767,5.3223,5.467,5.4388,5.5109,5.758,5.91,5.63,5.3169,5.784,4.9335,5.5719,5.4282,5.2066,5.3761,5.3091,5.3665,5.3802,5.4798,5.4597,5.4744,5.4516]
["pos_108","Indole-3-carboxylic acid","metab_107","C19837","HMDB0003320",162.054347928,"pos","M+H, 2M+H, M+Na","C9H7NO2",2.1975,0.0022,74.6,"-",-3.76889586321,"771-50-6","-","-","-","-","-","Organoheterocyclic compounds","Indoles and derivatives","Indolecarboxylic acids and derivatives",5.0065,5.0867,5.0205,4.835,4.8525,4.7309,4.9245,5.0971,4.901,4.9209,5.0954,4.8026,4.8365,5.0881,5.0834,5.0799,6.086,5.6566,5.13,5.0714,5.1793,7.6948,5.2215,5.3247,4.6987,5.0819,5.0638,4.856,4.9748,4.8374,4.9013,4.8866,6.5752,6.5351,6.5571,6.5524]
["pos_138","(S,Z)-Lyratol acetate","metab_137","-","HMDB0031840",195.137352832,"pos","M+H-H2O, M+H, M+H-2H2O","C12H18O2",3.3245,0.0021,63.3,"-",-3.11585679172,"79549-21-6","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Carboxylic acid derivatives",5.2556,5.5112,5.1955,4.7252,5.1439,4.7672,5.2661,5.5249,5.3772,5.2866,5.6495,4.9154,5.0061,5.5077,5.5565,5.4495,5.3659,5.3965,5.5842,5.5363,5.5337,5.5889,5.3658,5.6036,5.3047,5.8184,5.7925,5.3397,5.8681,5.5306,5.6416,5.627,5.5366,5.514,5.5264,5.5065]
["pos_142","7-Oxo-11-dodecenoic acid","metab_141","-","LMFA01060182",195.137365231,"pos","M+H-H2O, M+H, M+H-2H2O","C12H20O3",3.8378,0.0034,56.5,"-",-2.78596953111,"-","-","-","-","-","-","-","-","-",5.6976,5.8971,5.5751,5.171,5.4233,5.1341,5.7805,5.8923,5.5129,5.5047,5.544,4.9761,5.2144,5.7376,5.7891,5.6708,5.8696,5.4678,6.0114,5.8153,5.8426,5.9149,5.8265,5.9178,5.7818,6.4412,6.3136,5.9254,6.4049,6.1328,6.2619,6.2216,5.9484,5.9433,5.9892,5.9366]
["pos_150","Corchorifatty acid F","metab_149","-","HMDB0035919",293.21000038,"pos","M+H-2H2O, M+H-H2O, M+H","C18H32O5",4.6476,0.0063,"-",82.5,-3.41474241717,"95341-44-9","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Lineolic acids and derivatives",4.0397,4.2051,3.3225,3.1351,3.4209,3.148,3.5059,4.0552,4.2564,4.4198,4.6394,3.6813,3.2172,4.4653,4.6214,4.4509,3.7272,3.9172,4.2953,3.8117,4.0216,4.4055,4.0113,4.1215,4.0205,5.1918,5.249,4.8114,5.2655,4.9291,5.022,5.0361,4.6758,4.6116,4.6646,4.6899]
["pos_153","Glycocholic Acid","metab_152","C01921","HMDB0000138;HMDB0000331;LMST05030001",430.293825042,"pos","M+H-2H2O, M+H, M+H-H2O","C26H43NO6",4.868,0.0039,87.5,"-",-2.92304575941,"475-31-0","Steroids","24-Carbon atoms","map01100;map04976;map00120","Metabolism;Organismal Systems;Metabolism","Global and overview maps;Digestive system;Lipid metabolism","Lipids and lipid-like molecules","Steroids and steroid derivatives","Bile acids, alcohols and derivatives",5.0514,5.4437,4.1092,5.3768,4.551,4.3017,4.9776,5.2175,6.3554,4.2901,5.6041,4.6676,4.5413,5.4484,5.3031,5.3726,4.2226,4.7383,4.9062,4.6889,4.1198,5.42,4.1338,4.7091,4.307,4.6911,5.371,4.4763,4.8445,4.3333,4.5456,4.6995,5.2463,5.2107,5.2358,5.1945]
["pos_154","Epimetendiol","metab_153","-","HMDB0006012",301.251381826,"pos","M+H-H2O, M+H, M+H-2H2O","C21H34O2",5.6587,0.0054,"-",63.6,-3.80276717569,"132830-78-5","-","-","-","-","-","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",4.2433,4.723,3.2962,3.2618,3.8228,3.1779,3.8803,4.3554,4.3788,4.4107,4.2635,4.0228,3.2471,5.2392,5.1607,5.1118,3.9472,3.8033,4.2867,3.8922,3.4496,5.2858,4.5828,3.7277,3.3477,3.5679,3.5474,3.4256,3.5769,3.49,3.5259,3.5139,4.6195,4.6279,4.5706,4.6337]
["pos_155","3a,7a,12b-Trihydroxy-5b-cholanoic acid","metab_154","-","HMDB0000312",373.272347058,"pos","M+H-2H2O, 2M+Na, 2M+H","C24H40O5",5.6587,0.0111,"-",83.4,-3.3662123496,"71883-64-2","-","-","-","-","-","Lipids and lipid-like molecules","Steroids and steroid derivatives","Bile acids, alcohols and derivatives",4.1037,5.2198,3.091,3.6705,3.4211,3.7946,4.4609,4.7649,4.8229,3.1346,5.6163,4.2075,4.3069,4.8524,4.7462,4.7428,3.1486,3.7962,3.9624,4.0312,3.2443,5.5798,3.3066,3.6491,3.8554,4.161,4.5997,4.0229,4.2129,4.0028,3.9224,3.9988,4.5338,4.6272,4.4868,4.555]
["pos_161","Bis(2-ethylhexyl) phthalate","metab_160","-","-",391.282838222,"pos","M+H, M+Na, 2M+Na","C24H38O4",9.1763,0.0018,71.3,"-",-3.70994583632,"-","-","-","-","-","-","-","-","-",6.575,6.371,6.553,6.6794,6.6831,6.739,6.6414,6.5063,6.5692,6.55,6.4892,6.7064,6.6498,6.3687,6.3878,6.4333,6.5528,6.3892,6.3361,6.4457,6.4014,6.2516,6.52,6.3711,6.6589,6.3217,6.3984,6.6482,6.4903,6.5859,6.4949,6.5392,6.4912,6.4597,6.4662,6.4766]
["pos_191","Cinnamoylglycine","metab_190","-","HMDB0011621",206.080506067,"pos","M+H, M+Na, 2M+K","C11H11NO3",2.9343,0.0046,88,"-",-3.23581771538,"16534-24-0","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.9793,5.4658,5.4194,4.4473,5.195,4.3148,4.9668,5.4987,5.5313,5.1587,5.756,4.9947,5.1488,6.077,5.9527,5.9546,5.6513,5.9809,6.1766,5.518,5.4818,5.52,5.2519,5.8749,4.6949,5.3351,5.0876,5.3394,5.2993,5.0631,5.1547,5.2055,5.7054,5.6523,5.7078,5.6561]
["pos_192","2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol","metab_191","-","HMDB0037907",177.163158338,"pos","M+H-2H2O, M+H, M+H-H2O","C13H24O2",2.9343,0.0021,"-",55.8,-2.916098305,"53398-90-6","-","-","-","-","-","Organoheterocyclic compounds","Tetrahydrofurans","-",4.3217,4.9025,4.5517,3.8304,4.4948,3.5793,4.6621,4.8243,4.2608,4.5287,4.9671,4.2164,4.691,5.3486,5.2188,5.2143,4.3744,4.6134,4.8877,5.0533,5.1255,5.3124,4.5416,5.078,5.0993,5.6747,5.4527,5.1722,5.5293,5.3587,5.4637,5.4489,5.2268,5.2119,5.2414,5.22]
["pos_201","N-isovalerylglycine","metab_200","-","-",160.096287044,"pos","M+H-H2O, M+H, M+Na","C7H13NO3",1.7141,0.0027,50.9,"-",-2.60153137568,"-","-","-","-","-","-","-","-","-",5.302,5.2786,5.3823,4.6557,5.012,4.8454,5.291,5.5028,5.0874,5.3399,5.4768,4.9272,5.1978,5.7979,5.7187,5.7436,5.3666,5.693,5.8009,5.7466,5.2551,5.9543,5.4185,5.6106,5.4178,5.4584,5.5544,5.3177,5.6743,5.4095,5.4775,5.4162,5.5858,5.5634,5.6056,5.5895]
["pos_202","L-alpha-Amino-1H-pyrrole-1-hexanoic acid","metab_201","-","HMDB0040551",179.11724179,"pos","M+H-H2O, M+H, M+H-2H2O","C10H16N2O2",1.6951,0.0028,56.4,"-",-3.30266187876,"156539-32-1","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.8444,5.0965,4.7716,4.4532,4.462,4.4195,4.9313,4.9661,4.8035,4.8272,5.0414,4.5494,4.6968,5.0127,5.0372,4.9725,4.8836,4.8225,4.9461,5.0999,5.2055,5.0996,4.8492,5.1192,4.6712,5.0456,4.9437,4.7844,4.8897,4.778,4.8357,4.8102,5.0022,4.974,4.9953,4.9691]
["pos_238","Hydroxyphenylacetylglycine","metab_237","C05596","HMDB0000735",210.07541084,"pos","M+H, M+Na, 2M+K","C10H11NO4",1.3799,0.0018,51.6,"-",-3.22108123951,"28116-23-6","-","-","map00350","Metabolism","Amino acid metabolism","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",5.5842,6.0199,5.468,5.8438,5.4637,5.4221,5.935,5.8889,5.5134,5.596,6.1976,5.3924,5.4663,6.2525,6.1139,6.1931,5.5505,5.7625,5.7608,5.5992,5.5779,6.3005,5.5795,5.6931,5.5032,5.8124,5.7768,5.6104,5.9462,5.7129,5.7635,5.7351,5.9423,5.9351,5.9352,5.9133]
["pos_280","L-Lysine","metab_279","C00047","HMDB0000182;HMDB0062809",147.112350562,"pos","M+H, M+2Na-H","C6H14N2O2",0.5188,0.0038,75,"-",-3.10438567494,"56-87-1","Peptides","Amino acids","map01100;map00310;map00300;map01210;map00780;map02010;map01230;map04974;map00970","Metabolism;Metabolism;Metabolism;Metabolism;Metabolism;Environmental Information Processing;Metabolism;Organismal Systems;Genetic Information Processing","Global and overview maps;Amino acid metabolism;Amino acid metabolism;Global and overview maps;Metabolism of cofactors and vitamins;Membrane transport;Global and overview maps;Digestive system;Translation","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.242,4.0906,4.2159,3.7657,4.2311,3.6405,4.2942,4.4193,4.2378,4.3392,5.045,4.3906,4.2036,4.2934,4.4842,4.4603,4.4543,4.4085,4.3314,4.4499,4.2665,3.9363,4.2946,4.3563,3.9708,4.1768,4.3354,4.453,4.3569,4.1699,4.2141,4.2363,4.4359,4.4661,4.4223,4.4279]
["pos_308","Creatine","metab_307","C00300","HMDB0000064",114.066021665,"pos","M+H-H2O, M+H","C4H9N3O2",0.5949,0.0037,71.6,"-",-1.27128627347,"57-00-1","-","-","map01100;map00330;map00260","Metabolism;Metabolism;Metabolism","Global and overview maps;Amino acid metabolism;Amino acid metabolism","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",7.3927,7.4662,7.3994,7.3132,7.3158,7.2159,7.3542,7.4242,7.3581,7.4502,7.4132,7.4285,7.3842,7.4637,7.4724,7.4648,7.4782,7.4615,7.4316,7.5113,7.4843,7.6458,7.4602,7.5014,7.291,7.3408,7.3719,7.1077,7.3155,7.292,7.31,7.2834,7.3486,7.3928,7.394,7.4249]
["pos_321","Guanine","metab_320","C00242","HMDB0000132",152.056135199,"pos","M+H, M+K","C5H5N5O",0.6304,0.0028,78.8,"-",-3.64805782196,"73-40-5","Nucleic acids","Bases","map01100;map00230","Metabolism;Metabolism","Global and overview maps;Nucleotide metabolism","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",5.6073,5.3342,5.2769,5.2471,5.3846,5.2259,4.7669,5.3806,5.6812,5.6382,5.3696,5.3359,4.8408,4.7878,5.2599,5.0475,5.557,5.5157,5.4837,5.4242,5.0656,5.7112,5.6269,5.2549,5.2444,5.2685,5.2486,5.5043,5.4878,5.3502,5.4044,5.3875,5.3831,5.4255,5.4075,5.4056]
["pos_325","3,4,5-trihydroxy-6-{[3-(3-hydroxyphenyl)propanoyl]oxy}oxane-2-carboxylic acid","metab_324","-","HMDB0124983",343.105750869,"pos","M+H, M+K","C15H18O9",0.6492,0.0068,"-",56.9,9.91620184614,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",3.3348,3.9242,3.4659,2.0505,4.2856,2.1929,2.7242,4.0745,2.3981,3.751,2.5703,3.7541,3.7131,6.0508,5.6989,5.816,4.2599,3.7633,4.1482,4.0296,3.1802,6.3807,3.8169,3.1422,3.4362,3.7782,3.8047,3.2394,3.9886,3.4543,3.779,3.7102,5.4175,5.4873,5.4831,5.5208]
["pos_336","Beta-Alanopine","metab_335","C02207","-",162.075424056,"pos","M+H, M+K","C6H11NO4",0.667,0.0032,51.4,"-",-4.09894457293,"-","-","-","-","-","-","-","-","-",5.3652,4.7284,5.2477,4.4578,5.2304,5.332,5.1953,4.9722,4.6507,4.9327,4.9478,4.6986,4.7046,4.9126,4.7532,4.8973,4.9326,4.9106,4.6398,4.9059,4.846,4.6645,4.7992,4.7884,5.933,5.0605,5.2679,6.2861,6.4598,5.5531,5.6644,5.5704,5.2273,5.2181,5.2617,5.2285]
["pos_347","Glycylproline","metab_346","-","HMDB0000721",173.091420359,"pos","M+H-H2O, M+H","C7H12N2O3",0.6492,0.0022,59,"-",-3.78894749586,"704-15-4","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.8221,5.2826,4.9261,4.6268,4.8049,4.6113,4.856,5.043,5.0759,5.0864,4.9498,5.0999,4.6903,5.0167,4.9883,4.9931,4.9168,5.0967,5.0471,4.9456,5.0087,4.6249,5.0214,4.9429,4.9725,4.6934,4.7634,4.7565,4.6031,4.7496,4.7735,4.6994,4.946,4.9723,4.9463,4.9482]
["pos_388","N-Acetylglutamine","metab_387","-","HMDB0006029",153.065283072,"pos","M+H-2H2O, 2M+ACN+Na","C7H12N2O4",0.8835,0.0023,"-",58.1,-3.03520797967,"2490-97-3","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",6.0347,5.8943,5.9684,5.402,5.9197,5.3983,5.828,6.0806,5.8731,5.9954,6.1656,5.6102,5.914,6.3879,6.2928,6.412,6.1117,6.1914,6.2286,6.2811,6.2097,6.0209,5.873,6.242,5.9505,6.4185,6.2305,6.1236,6.2043,6.1162,6.1667,6.1761,6.2037,6.2016,6.2162,6.237]
["pos_398","N-Acetylmuramate","metab_397","C02713","HMDB0060493",338.085671583,"pos","M+CH3OH+H, M+2Na-H","C11H19NO8",0.9855,0.0017,"-",64.6,0.124122804991,"-","Carbohydrates","Monosaccharides","map01100;map00520","Metabolism;Metabolism","Global and overview maps;Carbohydrate metabolism","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.3925,5.7133,5.4708,4.8818,5.2082,4.8545,5.4802,5.6662,5.5391,5.717,5.681,5.2621,5.454,5.8337,5.8692,5.9087,5.5876,5.9253,5.7402,5.8526,5.909,5.3803,5.6406,5.8798,5.4822,5.9093,5.6098,5.5648,5.6105,5.4953,5.5928,5.5395,5.7319,5.7159,5.741,5.737]
["pos_416","Aminofurantoin","metab_415","-","HMDB0060589",250.092507769,"pos","M+CH3OH+H, M+ACN+H","C8H8N4O3",1.0684,0.0025,"-",59.7,-4.50901188256,"-","-","-","-","-","-","Organoheterocyclic compounds","Azolidines","Imidazolidines",4.1653,4.5163,4.1261,3.6985,4.1785,3.5644,4.2638,4.5554,4.4425,4.3032,4.7481,3.9998,4.1362,4.8758,4.694,4.8826,4.3871,4.6738,4.6877,4.6602,4.6222,5.1169,4.2889,4.6701,4.4097,5.0353,4.6857,4.5137,4.8495,4.5212,4.6614,4.6518,4.7341,4.7103,4.7083,4.7033]
["pos_420","Benzoyl glucuronide (Benzoic acid)","metab_419","-","HMDB0010324",340.101339885,"pos","M+H-H2O, M+ACN+H","C13H14O8",1.0684,0.0025,"-",63.3,-4.00959529924,"19237-53-7","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.3247,4.5745,4.7417,3.6296,4.1063,3.5308,4.634,4.7707,4.6076,4.7916,4.6826,4.0229,4.5399,5.0935,4.9949,5.2381,4.711,4.7659,4.8918,5.0932,4.8964,2.4913,4.7573,4.9084,4.4702,5.0629,4.8131,4.6788,4.8061,4.6241,4.7088,4.6689,4.8397,4.8302,4.8629,4.8423]
["pos_430","Glu-Val","metab_429","-","HMDB0028832",247.127866634,"pos","M+H-2H2O, M+H","C10H18N2O5",1.1322,0.0034,51.8,"-",-3.15749613546,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",5.3871,5.5424,5.3245,4.639,5.4104,4.6218,5.406,5.6594,5.3208,5.3443,5.7858,5.093,5.1628,5.8651,5.6691,5.8322,5.4808,5.8595,5.7018,5.6469,5.7239,5.6519,5.3872,5.6766,5.4311,5.8918,5.6818,5.509,5.8157,5.5519,5.6424,5.6081,5.6733,5.6737,5.7006,5.7188]
["pos_433","Biotin","metab_432","C00120","HMDB0000030",245.094523295,"pos","M+H-H2O, M+H","C10H16N2O3S",1.1322,0.0012,"-",58.5,-3.37980265591,"58-85-5","Vitamins and Cofactors","Cofactors","map01100;map00780;map02010;map04977","Metabolism;Metabolism;Environmental Information Processing;Organismal Systems","Global and overview maps;Metabolism of cofactors and vitamins;Membrane transport;Digestive system","Organoheterocyclic compounds","Biotin and derivatives","-",4.7794,5.0191,4.8421,4.3231,4.7361,4.1504,4.8667,5.0012,4.826,4.9071,5.0027,4.7804,4.8554,5.2666,5.1373,5.2794,4.9599,5.0011,5.0605,5.1235,5.1452,5.0315,4.8599,5.0845,4.9653,5.2481,5.0653,4.9558,5.1002,5.024,5.1,5.0838,5.1817,5.173,5.1664,5.1662]
["pos_455","Delta-Valerolactam","metab_454","-","HMDB0011749",100.075757646,"pos","M+H, M+ACN+Na","C5H9NO",1.2371,0.0007,86.7,"-",0.679335421427,"-","-","-","-","-","-","Organoheterocyclic compounds","Piperidines","Piperidinones",5.0245,5.1267,5.0957,4.699,5.1291,4.7013,4.9708,5.1764,4.995,5.0223,5.1376,5.0737,5.0912,5.8165,5.6857,5.7505,4.9809,5.1165,5.1861,5.1794,5.2435,5.3638,4.8852,5.2471,5.002,5.2501,5.2568,4.9419,5.3281,5.1389,5.191,5.1713,5.4006,5.407,5.404,5.3964]
["pos_503","5-Methoxyindoleacetate","metab_502","C05660","HMDB0004096",188.069995537,"pos","M+H-H2O, M+H","C11H11NO3",2.6685,0.004,"-",71.8,-2.97175646476,"3471-31-6","-","-","map00380","Metabolism","Amino acid metabolism","Organoheterocyclic compounds","Indoles and derivatives","Indolyl carboxylic acids and derivatives",5.0137,5.3284,5.1075,4.2767,5.1072,4.5075,5.106,5.4362,5.2263,5.2217,5.5253,4.8591,4.7986,5.4831,5.5085,5.4074,5.3749,5.5831,5.5393,5.5164,5.4073,5.6321,5.3215,5.5116,5.1872,5.4457,5.5573,5.2107,5.5106,5.2903,5.3651,5.2998,5.4543,5.4234,5.402,5.4006]
["pos_504","Tyrosyl-Glycine","metab_503","-","HMDB0029105",261.085957002,"pos","M+H-2H2O, M+Na","C11H14N2O4",2.6685,0.0077,"-",60.8,-2.98361309669,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.3729,4.3673,4.3398,3.4188,4.1268,3.6529,4.3083,4.6121,4.2568,4.3726,4.609,3.8278,4.0832,4.6624,4.6971,4.5594,4.335,4.3234,4.6388,4.4597,4.3861,4.8049,4.4445,4.5677,4.0002,4.769,4.7791,4.355,4.8373,4.4877,4.5975,4.5331,4.5861,4.5613,4.5294,4.4922]
["pos_570","Glycitein","metab_568","C14536","LMPK12050104;HMDB0005781",285.07464665,"pos","M+H, M+Na","C16H12O5",3.4474,0.0059,85.6,"-",-3.88379741607,"40957-83-3","-","-","-","-","-","Phenylpropanoids and polyketides","Isoflavonoids","Isoflav-2-enes",4.0225,4.339,3.8724,3.1411,3.9685,2.7628,4.2786,4.2758,4.2109,4.061,4.5889,3.8524,4.1585,4.6509,4.5565,4.6143,5.5562,4.8177,4.3185,4.713,4.6506,6.9145,4.1571,4.6609,4.3892,4.2062,4.6737,3.787,4.4081,4.3281,4.2788,4.3125,6.0273,5.9972,5.9354,5.9595]
["pos_571","Caryophyllene epoxide","metab_569","C16908","HMDB0036789",221.189175051,"pos","M+H-H2O, M+H","C15H24O",3.4882,0.0122,53.4,"-",-2.89373689057,"-","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Sesquiterpenoids",2.0797,2.2638,2.4013,1.9271,2.0019,1.9398,2.077,2.1836,2.0743,2.1003,3.0631,1.9814,2.0084,3.0837,3.3133,2.2693,2.1143,2.2078,2.7365,2.2088,2.9013,3.3303,2.0898,2.7275,4.082,4.5869,4.4552,3.9641,4.4283,4.2011,4.3489,4.3368,3.837,3.8717,3.7838,3.7517]
["pos_578","3-Hydroxytetradecanedioic acid","metab_576","-","HMDB0000394",239.163246149,"pos","M+H-2H2O, M+Na","C14H26O5",3.5699,0.0024,"-",75.3,-3.37314698443,"73179-89-2","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",4.5526,4.9316,4.3626,3.8756,4.2587,3.6983,4.6724,4.7599,4.9363,4.8152,5.1843,4.3975,4.3545,4.9567,5.0717,4.9059,4.7846,4.4809,5.043,4.6735,4.8874,4.8993,4.6399,4.9727,4.865,5.5112,5.4868,4.9208,5.2925,5.137,5.2307,5.2254,5.037,5.0024,5.0211,5.0196]
["pos_587","3-(5-Methyl-2-furanyl)butanal","metab_585","-","HMDB0036169",135.080120687,"pos","M+H-H2O, M+H","C9H12O2",3.8378,0.0054,"-",56.3,-2.10862176834,"31704-80-0","-","-","-","-","-","Organoheterocyclic compounds","Heteroaromatic compounds","-",3.9083,4.1368,3.8352,3.3134,3.5896,3.3987,4.0414,4.0863,3.9064,3.8236,3.9662,3.3165,3.5047,4.061,4.0964,4.0113,4.0903,3.8614,4.2359,3.9988,4.1286,4.2368,4.0206,4.1593,4.0192,4.6722,4.5473,4.1712,4.5797,4.3551,4.4529,4.4273,4.1895,4.2063,4.2483,4.1977]
["pos_616","Confertifoline","metab_612","-","-",235.168323552,"pos","M+H-H2O, M+H","C15H22O2",4.5868,0.0032,62.6,"-",-3.34510827139,"-","-","-","-","-","-","-","-","-",4.5964,4.9216,4.429,4.1152,4.2703,3.8526,4.5693,4.7886,4.6378,4.7413,4.8345,4.2759,4.3664,4.989,5.0016,4.8886,4.7393,4.5412,4.9211,4.7345,4.8489,4.9352,4.7424,4.9375,4.5896,5.1787,5.1144,4.7912,5.056,4.837,4.9612,4.932,4.9121,4.8752,4.9027,4.8794]
["pos_617","Allylestrenol","metab_613","C12811","HMDB0015500;LMST02030125",301.251357722,"pos","M+H-H2O, M+H","C21H32O",4.6063,0.0048,"-",54.8,-3.49536154605,"432-60-0","-","-","-","-","-","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",3.5927,4.4152,3.583,3.5608,3.2604,2.1168,3.6109,4.1157,4.0706,3.778,4.4185,3.2655,3.3704,4.7386,4.5685,4.5959,4.258,4.4065,4.192,3.9582,2.3871,4.67,3.56,3.8301,2.2857,2.505,2.4846,2.3632,2.514,2.4274,2.4631,2.4512,4.1808,4.1286,4.1506,4.1699]
["pos_627","Longicamphenylone","metab_622","-","-",207.173609646,"pos","M+H-H2O, M+H","C14H22O",5.048,0.0045,50.4,"-",-3.1606190198,"-","-","-","-","-","-","-","-","-",4.4837,5.0412,3.8867,4.4297,3.4552,3.3053,4.747,4.7167,4.6552,3.7753,5.1932,3.7117,3.9499,5.1888,5.0552,5.1027,4.3641,4.0766,4.9086,4.4043,4.5453,4.6764,3.9594,4.7307,4.0766,4.7566,4.9871,4.2223,4.6944,4.423,4.5511,4.5297,4.7837,4.7643,4.823,4.7987]
["pos_635","Pteroside B","metab_629","-","HMDB0030760",381.189671276,"pos","M+H-H2O, M+H","C20H28O7",4.4656,0.0079,52.2,"-",-3.36506112659,"29774-74-1","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.2936,4.8033,3.9538,3.5888,3.846,3.6372,4.5275,4.6832,4.424,4.0064,4.7361,3.6437,3.6709,4.4777,4.4558,4.3882,4.5521,4.0498,4.9352,4.543,4.5637,4.401,4.407,4.7647,4.3369,4.8538,5.1265,4.5476,4.9319,4.5263,4.6849,4.7246,4.5783,4.5323,4.6214,4.6192]
["pos_657","4-Formylsalicylic acid","metab_651","C14100","-",149.022799334,"pos","M+H-H2O, M+H","C8H6O4",9.1763,0.0023,53.9,"-",-3.13857254129,"-","-","-","-","-","-","-","-","-",5.4918,5.3141,5.4968,5.6229,5.5291,5.6807,5.5011,5.3873,5.4931,5.4849,5.3754,5.6063,5.6005,5.3333,5.3161,5.3694,5.4264,5.3296,5.2953,5.3716,5.3481,5.1858,5.4528,5.3119,5.5248,5.254,5.3027,5.4778,5.3383,5.4865,5.366,5.4331,5.4005,5.3755,5.3854,5.4076]
["pos_660","13E-Docosenamide","metab_654","-","-",338.340419059,"pos","M+H, 2M+H","C22H43NO",9.6439,0.0049,76.7,"-",-3.92007385659,"-","-","-","-","-","-","-","-","-",6.5508,6.2869,6.4714,6.5521,6.5817,6.5638,6.4778,6.4179,6.4552,6.5236,6.36,6.5194,6.2432,5.8724,6.3826,5.9304,6.4352,6.2555,6.0353,6.3246,6.3567,6.2687,6.5557,6.4148,6.4345,5.8238,6.3747,6.6225,6.3635,6.4675,6.2646,6.4144,6.2224,6.1741,6.1615,6.1394]
["pos_667","Tetrahydrogestrinone","metab_661","-","HMDB0004626",313.214752591,"pos","M+H-H2O, M+H","C21H28O2",3.5494,0.004,"-",51.8,-4.08986649546,"618903-56-3","-","-","-","-","-","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",3.8845,4.5489,4.0014,3.6582,4.0772,2.77,4.4988,4.5255,4.0517,4.1956,4.3619,3.8796,3.865,4.621,4.6289,4.4757,4.3511,4.7303,4.7354,4.6223,4.4764,5.0723,4.2235,4.6697,3.5446,4.4644,3.9786,3.8072,4.6229,4.161,4.3077,4.3153,4.5169,4.4752,4.4702,4.4882]
["pos_768","2-oxo capric acid","metab_762","-","LMFA01060001",169.12172005,"pos","M+H-H2O, M+H","C10H18O3",3.0965,0.0029,60,"-",-3.14914281404,"-","-","-","-","-","-","-","-","-",4.1544,4.6113,4.1374,3.7237,4.0207,3.8489,4.4553,4.5623,4.6424,4.2896,4.6102,4.0145,4.0649,4.5193,4.5971,4.4653,4.2961,4.1321,4.6197,4.3641,4.5686,4.3502,4.1668,4.5814,4.4837,5.0384,4.998,4.4203,5.0507,4.7574,4.8667,4.8268,4.6336,4.6376,4.6519,4.6146]
["pos_780","3-Methyl-1-phenyl-1-butanone","metab_774","-","-",163.111130123,"pos","M+H-H2O, M+H","C11H14O",2.9343,0.0026,62,"-",-3.04246132897,"-","-","-","-","-","-","-","-","-",4.5078,4.869,4.7305,3.9915,4.5623,3.9347,4.4816,4.8463,4.8283,4.6218,5.0845,4.3976,4.5658,5.3518,5.2522,5.2345,4.909,5.2528,5.432,4.8765,4.8816,5.0003,4.6309,5.1747,4.483,5.0009,4.8546,4.8035,4.987,4.7262,4.8324,4.8457,5.0453,5.0135,5.0393,5.0194]
["pos_789","L-Tryptophan","metab_783","C00078","HMDB0000929",205.096479301,"pos","M+H-H2O, M+H","C11H12N2O2",2.6685,0.0063,88.5,"-",-2.95415937839,"73-22-3","Peptides","Amino acids","map01100;map04978;map05143;map00260;map01210;map04974;map00380;map01230;map00970;map04726;map00400;map05230","Metabolism;Organismal Systems;Human Diseases;Metabolism;Metabolism;Organismal Systems;Metabolism;Metabolism;Genetic Information Processing;Organismal Systems;Metabolism;Human Diseases","Global and overview maps;Digestive system;Infectious diseases: Parasitic;Amino acid metabolism;Global and overview maps;Digestive system;Amino acid metabolism;Global and overview maps;Translation;Nervous system;Amino acid metabolism;Cancers: Overview","Organoheterocyclic compounds","Indoles and derivatives","Indolyl carboxylic acids and derivatives",4.851,5.0827,4.9548,4.1538,4.7903,4.299,4.7911,5.1872,4.9142,4.9688,5.2854,4.6587,4.6486,5.2827,5.2467,5.2138,5.0787,5.4105,5.3567,5.2529,5.1221,5.3577,5.0375,5.2663,4.9041,5.1607,5.2438,4.9651,5.1803,4.9914,5.0791,5.0111,5.2133,5.1676,5.1493,5.1251]
["pos_796","7-Hydroxyenterolactone","metab_790","-","HMDB0041703",315.12151009,"pos","M+H-H2O, M+H","C18H18O5",2.5647,0.0039,54.4,"-",-3.82766558628,"-","-","-","-","-","-","Lignans, neolignans and related compounds","Furanoid lignans","Tetrahydrofuran lignans",4.6191,4.8301,4.6682,3.8853,4.3097,3.5793,4.4616,4.8438,4.5793,4.8049,5.0449,4.3641,4.5187,5.0971,5.0566,5.0073,4.7392,5.1618,5.1396,5.0306,4.9566,4.5463,4.6453,5.1271,4.5295,4.9486,4.8536,4.7753,4.6159,4.5997,4.652,4.6649,4.8861,4.8633,4.914,4.8745]
["pos_800","Baicalin","metab_794","C10025","HMDB0041832;LMPK12111081",447.090834558,"pos","M+H, 2M+H","C21H18O11",2.5234,0.0012,82.5,"-",-3.03365199118,"21967-41-9","-","-","-","-","-","Phenylpropanoids and polyketides","Flavonoids","Flavonoid glycosides",6.3712,6.5628,6.1247,5.7273,6.2297,5.6707,6.2347,6.565,6.2532,6.2684,6.4405,5.9663,5.9751,6.5817,6.5729,6.5255,6.3937,6.4241,6.8011,6.396,6.7344,3.2695,6.4271,6.7615,6.2759,6.809,6.6365,6.4147,6.6314,6.5409,6.6157,6.5912,6.5508,6.5402,6.5306,6.5487]
["pos_802","Genipin","metab_796","C09780","HMDB0035830",191.069566885,"pos","M+H-2H2O, 2M+K","C11H14O5",2.4629,0.0116,"-",52.7,-3.11265448234,"6902-77-8","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Monoterpenoids",4.1537,4.3917,4.0291,3.2184,3.7844,3.4369,4.1576,4.4206,4.1578,4.134,4.415,3.6966,3.6667,4.5045,4.5539,4.4399,4.1493,4.2014,4.5785,4.2884,4.4512,4.1944,4.2237,4.5169,4.1286,4.6747,4.7638,4.1688,4.7297,4.4682,4.6036,4.521,4.4326,4.464,4.4611,4.5692]
["pos_818","Lusitanicoside","metab_812","C10474","HMDB0034120",425.177175256,"pos","M+H-H2O, M+H","C21H30O10",2.4219,0.0097,"-",52.2,-7.76521300568,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",3.7912,4.3669,4.0634,2.991,3.3462,3.0038,4.1069,4.1819,3.9237,4.2146,4.6097,3.7103,3.784,4.4323,4.5765,4.6353,4.2447,4.0008,4.209,4.5461,4.5732,3.2853,4.1729,4.4727,4.0764,4.915,4.9673,4.5894,4.8459,4.5952,4.7191,4.6621,4.665,4.5618,4.5509,4.5976]
["pos_825","P-Acetaminobenzaldehyde","metab_819","-","-",164.069951726,"pos","M+H, 2M+H","C9H9NO2",2.4219,0.0017,77.9,"-",-4.00604451403,"-","-","-","-","-","-","-","-","-",4.6945,4.5508,4.6838,4.6297,4.6421,4.6175,4.5324,4.5494,4.5089,4.5577,4.4866,4.5853,4.5647,4.748,4.6875,4.7335,5.3261,4.8732,4.5761,4.5733,4.5012,7.2945,4.877,4.7114,4.2712,4.4035,4.4251,4.34,4.301,4.3523,4.3564,4.3604,5.9852,5.9831,5.9792,6.0055]
["pos_831","(-)-11-hydroxy-9,10-dihydrojasmonic acid","metab_825","-","LMFA02020012",229.142549058,"pos","M+H, M+ACN+H","C12H20O4",2.259,0.0029,68.3,"-",-3.8858095141,"-","-","-","-","-","-","-","-","-",4.5406,4.7117,4.2419,4.2127,4.108,3.8797,4.4548,4.6681,4.4107,4.49,4.7905,4.0041,4.1069,4.9673,4.9023,4.8905,4.5512,4.5378,4.7086,4.5823,4.8377,4.879,4.4932,4.8346,4.5258,5.2611,4.8481,4.9038,5.1448,4.9454,5.0193,4.9909,4.8431,4.8634,4.8392,4.8242]
["pos_849","L-phenylalanyl-L-hydroxyproline","metab_843","-","HMDB0011176",279.132878507,"pos","M+H, M+Na","C14H18N2O4",1.2998,0.0008,"-",66.4,-3.79320095856,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",5.469,5.9896,5.589,5.0394,5.5089,5.0346,5.6218,5.9408,5.7976,5.8846,6.0558,5.536,5.2037,5.9728,6.0827,5.9599,5.8634,6.2551,6.1391,6.078,6.1531,6.0857,5.8458,6.2143,5.5985,5.848,5.7351,5.5795,5.7292,5.5611,5.6564,5.563,5.9165,5.9257,5.9134,5.9156]
["pos_894","5-Hydroxyindoleacetylglycine","metab_888","C05832","HMDB0004185",249.085962786,"pos","M+H-H2O, M+H","C12H12N2O4",1.4002,0.0012,54.8,"-",-3.78589274592,"-","-","-","map00380","Metabolism","Amino acid metabolism","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.4588,4.7269,4.4216,3.7344,4.1445,3.7237,4.659,4.7525,4.5084,4.6955,5.0263,4.3101,4.3297,4.9942,4.9588,4.9317,4.7121,4.6686,4.9579,4.9214,4.8578,5.0339,4.6581,4.9212,4.6665,5.072,5.0015,4.6714,5.1368,4.8594,4.9395,4.9088,4.9154,4.9114,4.9224,4.906]
["pos_927","4-formyl Indole","metab_921","-","-",146.059540575,"pos","M+H-H2O, M+H","C9H7NO",1.4616,0.0025,54.2,"-",-2.42641192144,"-","-","-","-","-","-","-","-","-",5.8524,6.2586,6.1881,5.5359,5.5281,5.3745,6.072,6.1168,6.1028,6.1616,5.6861,5.8507,6.0486,6.5215,6.5178,6.4854,6.0187,5.9644,6.2957,6.5517,6.3491,5.9909,6.0688,6.4101,5.7934,6.2391,6.2135,5.9471,6.0537,6.0406,6.1461,6.1219,6.2722,6.2861,6.2887,6.3152]
["pos_1090","Phenol","metab_1084","C15584;C01108;C00146","HMDB0013674;HMDB0000228",95.04924218010001,"pos","M+H-H2O, M+H","C6H6O",1.8973,0.0039,53.6,"-",4.29144095457,"108-95-2","-","-","map00350;map04974","Metabolism;Organismal Systems","Amino acid metabolism;Digestive system","Benzenoids","Benzene and substituted derivatives","Phenols and derivatives",4.7439,4.856,4.7854,4.365,4.4869,4.1858,4.6065,4.855,4.7818,4.7916,5.0044,4.5297,4.6695,5.0023,4.9788,4.9379,4.7667,4.9591,5.0361,4.9086,4.9163,5.0994,4.7542,4.9608,4.7008,4.9675,4.8577,4.8107,4.6897,4.7688,4.7951,4.7385,4.8755,4.9198,4.9098,4.9244]
["pos_1091","Indole-3-acetamide","metab_1085","C02693","HMDB0029739",157.075528744,"pos","M+H-H2O, M+H","C10H10N2O",1.8973,0.0026,53.9,"-",-2.84902122655,"-","-","-","map00380","Metabolism","Amino acid metabolism","Organoheterocyclic compounds","Indoles and derivatives","Indoles",4.4165,4.9763,4.3497,4.0975,4.1285,4.0693,4.2507,4.6155,4.5977,4.6337,4.2671,4.3467,4.4559,5.1481,5.0672,5.0106,4.6381,4.3803,5.1,4.8019,4.7825,5.1477,4.6713,4.8758,4.6867,5.2662,5.1921,4.745,4.7836,5.0321,5.1048,5.041,4.9625,4.9929,4.9648,4.963]
["pos_1103","Benzoic acid","metab_1097","C00261;C00539;C09815;C00180","HMDB0013677;HMDB0013676;HMDB0001870;HMDB0004461;HMDB0006115",105.033431031,"pos","M+H-H2O, M+H","C7H6O2",1.8973,0.0022,61,"-",-0.492888515598,"65-85-0","-","-","map01100;map00360","Metabolism;Metabolism","Global and overview maps;Amino acid metabolism","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",6.3987,6.5085,6.4376,5.9518,6.1183,5.7336,6.2336,6.5117,6.431,6.4305,6.647,6.1756,6.2948,6.6416,6.6208,6.5889,6.4245,6.618,6.6859,6.5538,6.5659,6.7519,6.3884,6.6302,6.342,6.6132,6.5019,6.4612,6.3194,6.3906,6.431,6.3838,6.5308,6.566,6.5562,6.5657]
["pos_1110","Glucosylgalactosyl hydroxylysine","metab_1104","-","HMDB0000585",487.212011807,"pos","M+H, M+Na","C18H34N2O13",0.5188,0.0026,"-",53.7,-2.78437334188,"32448-35-4","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl glycosides",4.786,5.0926,4.9109,4.7901,4.5595,4.3977,4.8481,4.994,5.0288,4.9965,4.9136,4.826,4.5261,4.9487,4.955,5.0047,5.1477,5.2561,5.1087,5.235,5.2978,5.0758,5.0972,5.2178,4.9661,4.8366,4.7363,4.6886,4.6323,4.7567,4.7881,4.675,4.9784,5.0079,5.0107,4.993]
["pos_1135","Trigoforin","metab_1129","-","HMDB0029495",189.090335065,"pos","M+H-H2O, M+H","C12H12O2",2.0367,0.0033,57.3,"-",-4.08990052747,"14002-93-8","-","-","-","-","-","Phenylpropanoids and polyketides","Coumarins and derivatives","-",4.3411,4.7513,4.0529,3.6819,4.1199,3.5013,4.0812,4.5397,4.1018,4.0532,4.5076,3.8537,3.8664,4.2958,4.3881,4.2607,4.0795,4.2627,4.4302,4.1956,4.3636,4.4863,4.1227,4.3792,4.0585,4.8606,4.6494,4.6333,4.8951,4.6163,4.6924,4.6746,4.5011,4.5025,4.4668,4.4808]
["pos_1143","Inodxyl glucuronide","metab_1137","-","-",310.0914764,"pos","M+H-2H2O, M+H","C14H15NO7",2.0582,0.0046,65.5,"-",-4.65386141721,"-","-","-","-","-","-","-","-","-",4.5396,4.3398,4.8353,3.7958,4.3416,4.1021,4.7901,4.3792,4.2303,4.1768,4.477,4.0048,3.854,4.0486,4.1757,4.0684,4.3877,4.5418,4.3916,4.7112,4.3187,3.4826,4.2776,4.405,4.4917,4.5786,4.4549,4.6102,4.5465,4.4762,4.5592,4.4696,4.3479,4.3782,4.324,4.3381]
["pos_1234","Putrescine","metab_1227","C02896;C00134","HMDB0001414",89.10752393879999,"pos","M+H","C4H12N2",0.4983,0.0011,89.3,"-",2.26007061959,"110-60-1","-;Peptides","-;Amines","map01100;map00480;map02010;map00330;map04974","Metabolism;Metabolism;Environmental Information Processing;Metabolism;Organismal Systems","Global and overview maps;Metabolism of other amino acids;Membrane transport;Amino acid metabolism;Digestive system","Organic nitrogen compounds","Organonitrogen compounds","Amines",2.9879,3.7139,3.1029,3.3352,2.873,3.1931,3.0339,3.1191,3.3935,3.1815,3.2042,3.3397,3.1466,3.5066,3.4025,3.4118,3.2231,3.3288,3.4274,3.5021,3.3181,4.0633,3.3016,3.4284,3.6701,3.7718,3.7473,3.223,3.0684,3.6798,3.6612,3.6116,3.3947,3.3945,3.3869,3.3968]
["pos_1251","Choline","metab_1242","C00114","HMDB0000097",104.107017192,"pos","M+H","C5H13NO",0.5766,0.0046,77.4,"-",0.259153606649,"62-49-7","-","-","map01100;map00564;map02010;map04976;map00260;map04725;map05231","Metabolism;Metabolism;Environmental Information Processing;Organismal Systems;Metabolism;Organismal Systems;Human Diseases","Global and overview maps;Lipid metabolism;Membrane transport;Digestive system;Amino acid metabolism;Nervous system;Cancers: Overview","Organic nitrogen compounds","Organonitrogen compounds","Quaternary ammonium salts",5.7848,5.1094,5.219,5.2004,5.5914,5.3622,5.9861,5.5003,6.2682,5.378,6.0373,5.2972,5.1167,5.2569,5.3456,5.5101,5.3287,5.4981,5.1167,5.2071,5.2938,5.6002,5.3289,5.269,5.7286,5.11,5.4302,5.9157,5.7523,5.7307,5.6855,5.7239,5.6159,5.6269,5.6806,5.6201]
["pos_1253","N1,N12-Diacetylspermine","metab_1244","C03413","HMDB0002172",287.243072009,"pos","M+H","C14H30N4O2",0.5766,0.0206,63,"-",-3.77534593926,"61345-83-3","-","-","-","-","-","Organic acids and derivatives","Carboximidic acids and derivatives","Carboximidic acids",3.4553,4.073,3.5704,3.2584,3.3615,3.4988,3.6608,3.2016,3.7589,3.5911,3.4836,3.9801,3.3324,4.3568,4.0108,4.1373,3.2863,3.9842,4.2853,3.937,3.8579,5.0247,3.8851,3.8779,3.6432,4.1519,4.1164,3.2912,3.6647,3.8875,3.9079,3.8926,3.8217,3.8857,3.744,3.9591]
["pos_1257","ADMA","metab_1247","C03626","HMDB0001539",203.149562067,"pos","M+H","C8H18N4O2",0.5949,0.0045,50.7,"-",-3.41441918563,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",5.5739,5.7564,5.5532,5.4813,5.4439,5.4007,5.4383,5.6261,5.5326,5.4701,5.5476,5.5815,5.4656,5.5858,5.5976,5.5349,5.5092,5.536,5.599,5.6376,5.5873,5.8355,5.5717,5.5725,5.6239,5.5634,5.6273,5.5584,5.4847,5.5219,5.5443,5.5136,5.5318,5.5866,5.5557,5.5938]
["pos_1270","1-Methyladenosine","metab_1259","C02494","HMDB0003331",282.118426514,"pos","M+H","C11H15N5O4",0.6304,0.0021,71.1,"-",-4.46049699889,"15763-06-1","-","-","-","-","-","Nucleosides, nucleotides, and analogues","Purine nucleosides","-",5.4618,5.3411,5.5329,5.2158,5.4695,5.4945,5.4841,5.5007,5.4359,5.5083,5.4685,5.4116,5.3396,5.3314,5.4158,5.3216,5.3872,5.5667,5.3487,5.5554,5.5801,5.5454,5.5042,5.5197,5.8492,5.3747,5.4434,5.3611,5.5536,5.2975,5.3496,5.2981,5.4048,5.4287,5.4185,5.4353]
["pos_1271","3'-O-Methylguanosine","metab_1260","-","HMDB0006038",339.139860328,"pos","M+ACN+H","C11H15N5O5",0.6304,0.0019,"-",59.5,-4.3210141577,"10300-27-3","-","-","-","-","-","Nucleosides, nucleotides, and analogues","Purine nucleosides","-",4.2886,4.2473,4.2402,4.0034,4.6606,4.1713,4.3574,4.6015,4.1774,4.2757,4.1038,4.1622,4.0734,5.7288,5.5168,5.6161,4.5096,4.449,4.4448,4.6269,4.557,6.3288,4.3129,4.5096,3.8463,4.6677,4.5916,3.8726,4.481,3.9376,4.4114,4.3083,5.2877,5.2725,5.2995,5.2942]
["pos_1295","Niacinamide","metab_1282","C00153","HMDB0001406",123.055002688,"pos","M+H","C6H6N2O",0.6852,0.0021,57.8,"-",-2.34797162352,"98-92-0","Vitamins and Cofactors","Vitamins","map01100;map04977;map00760","Metabolism;Organismal Systems;Metabolism","Global and overview maps;Digestive system;Metabolism of cofactors and vitamins","Organoheterocyclic compounds","Pyridines and derivatives","Pyridinecarboxylic acids and derivatives",5.3748,5.776,5.5257,5.2983,5.5687,5.1715,5.5527,5.6346,5.5734,5.4986,5.8152,5.6251,5.3193,5.302,5.4914,5.3906,5.5963,5.532,5.6907,5.6587,5.4837,4.8259,5.6232,5.5895,5.0923,5.4459,5.3884,5.3046,5.4818,5.2986,5.366,5.357,5.4431,5.4721,5.4692,5.459]
["pos_1353","7-Aminomethyl-7-carbaguanine","metab_1338","C16675","HMDB0011690",180.087293487,"pos","M+H","C7H9N5O",0.8835,0.0028,"-",51,-3.86907812571,"-","-","-","map01100;map00790","Metabolism;Metabolism","Global and overview maps;Metabolism of cofactors and vitamins","Organoheterocyclic compounds","Pyrrolopyrimidines","Pyrrolo[2,3-d]pyrimidines",4.1284,4.2839,4.1556,3.9325,4.0395,3.8356,4.1296,4.2881,4.1331,4.2085,4.4473,4.1356,4.4794,4.5901,4.6118,4.5437,4.3196,4.3366,4.5404,4.3771,4.3163,6.0364,4.2312,4.3217,4.2432,4.2728,4.507,4.1527,4.6326,4.2859,4.4146,4.3805,4.9701,4.9788,5.0059,4.9952]
["pos_1359","Pantothenol","metab_1344","C05944","HMDB0004231;LMFA08020198",228.122203915,"pos","M+Na","C9H19NO4",0.9239,0.0023,"-",55.5,7.6786995472,"81-13-0","-","-","map00770","Metabolism","Metabolism of cofactors and vitamins","Lipids and lipid-like molecules","Fatty Acyls","Fatty amides",4.8506,4.9875,4.8957,4.4513,4.9104,4.4675,4.9043,4.9279,4.8799,4.955,5.0693,4.7606,4.8507,5.2064,5.1485,5.1619,4.8799,5.0223,5.026,5.0083,5.129,4.9564,4.8677,5.1065,5.0243,5.2819,5.1326,5.0072,5.2356,5.1732,5.223,5.1893,5.0799,5.0881,5.0836,5.1106]
["pos_1362","2-Pyrrolidinone","metab_1347","C11118","HMDB0002039",86.06025311350001,"pos","M+H","C4H7NO",0.9446,0.0027,70,"-",2.50236065182,"616-45-5","-","-","-","-","-","Organoheterocyclic compounds","Pyrrolidines","Pyrrolidones",4.8665,4.8745,4.7888,4.5323,4.8103,4.4599,4.7446,4.8634,4.8156,4.8012,4.9222,4.6293,4.7051,5.039,4.9876,5.1608,4.8351,4.9488,5.1005,4.9749,4.8945,5.0353,4.8137,4.9626,4.9735,5.1833,4.9607,4.9177,5.1486,4.9529,5.0265,4.9977,5.0132,4.9931,5.0135,5.0308]
["pos_1381","N2-Acetyl-L-aminoadipate","metab_1366","C12986","-",204.08596346,"pos","M+H","C8H13NO5",1.0266,0.0017,57.9,"-",-3.37548700077,"-","-","-","-","-","-","-","-","-",4.3391,4.4261,4.3145,3.9246,4.2163,3.7631,4.2945,4.3989,4.254,4.4598,4.4178,4.1538,4.2223,4.8044,4.7149,4.8015,4.3817,4.7239,4.5561,4.6512,4.7644,4.828,4.4209,4.702,4.3446,4.8236,4.5158,4.3929,4.5726,4.5554,4.6263,4.5826,4.6445,4.6323,4.6473,4.6289]
["pos_1450","5-Acetamidopentanoate","metab_1434","C03087","HMDB0012175",160.096270901,"pos","M+H","C7H13NO3",1.2587,0.0035,50.5,"-",-3.44970003774,"-","-","-","map00310","Metabolism","Amino acid metabolism","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",4.8094,4.6972,4.9664,4.4521,4.9298,4.3731,4.6792,4.9918,4.8838,4.7919,4.957,4.6127,5.0197,5.0816,5.0776,5.0645,4.8215,4.9366,5.0213,5.0334,4.9233,5.1303,4.7179,4.9911,4.8128,5.0905,5.137,4.7259,4.9722,4.9613,4.9862,4.9839,5.039,5.0431,5.0157,4.9999]
["pos_1461","N6-Carbamoyl-L-threonyladenosine","metab_1445","-","HMDB0041623",453.185191001,"pos","M+ACN+H","C15H21N7O7",1.2785,0.0014,"-",65.4,2.72267244994,"89019-62-5","-","-","-","-","-","Nucleosides, nucleotides, and analogues","Purine nucleosides","-",0.1513,3.2225,0.1447,0.1113,0.1296,0.1143,0.6933,2.513,0.1497,2.6366,2.7574,0.1244,0.1313,3.2978,3.0654,3.2832,2.5295,3.0734,3.3009,3.4233,3.1071,3.6131,2.2488,3.1021,4.8747,5.7149,5.5314,5.4376,5.6296,5.4377,5.5064,5.552,5.0376,5.0339,5.0213,5.0233]
["pos_1471","5'-Hydroxycotinine","metab_1455","-","HMDB0001427",225.1224988,"pos","M+CH3OH+H","C10H12N2O2",1.2998,0.0025,"-",50.7,-4.52920145657,"61192-50-5","-","-","-","-","-","Organoheterocyclic compounds","Pyridines and derivatives","Pyrrolidinylpyridines",4.4236,4.4975,4.2063,3.6066,4.1187,3.5394,4.29,4.4351,4.1611,4.3222,4.5829,4.1049,4.158,4.7074,4.685,4.7219,4.3677,4.6553,4.6499,4.4429,4.5819,4.7493,4.2627,4.6582,3.9802,4.4719,4.4983,4.2125,4.5038,4.2751,4.3683,4.3518,4.5373,4.5474,4.5156,4.5316]
["pos_1560","Dopamine glucuronide","metab_1540","-","HMDB0010329",371.143566899,"pos","M+ACN+H","C14H19NO8",1.4616,0.0013,"-",56.8,-4.02660849145,"38632-24-5","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.5876,5.3429,5.0365,4.3603,3.4603,4.1846,4.9624,4.9982,5.0589,5.158,5.0039,4.884,5.0514,5.3067,5.282,5.2603,5.0363,4.6869,5.291,5.402,5.2397,4.9993,5.1397,5.2175,5.0711,5.2115,5.1062,4.9933,4.48,5.0286,4.9928,5.0465,5.1142,5.124,5.1331,5.1199]
["pos_1593","P-CHLOROPHENYLALANINE","metab_1571","-","HMDB0033261",200.046553952,"pos","M+H","C9H10ClNO2",1.517,0.0008,95.4,"-",-3.66129645201,"-","-","-","-","-","-","Phenylpropanoids and polyketides","2-arylbenzofuran flavonoids","-",7.8216,7.624,7.8041,7.9781,7.8998,7.9719,7.8349,7.6854,7.8367,7.7874,7.671,7.9052,7.8495,7.5128,7.5887,7.56,7.7626,7.6357,7.5611,7.7014,7.6417,7.493,7.805,7.5992,7.8504,7.487,7.5966,7.7811,7.619,7.7793,7.7496,7.7628,7.694,7.6838,7.6813,7.6783]
["pos_1594","Indole","metab_1572","C19907;C00463","HMDB0000738;HMDB0035924",118.064897829,"pos","M+H","C8H7N",1.517,0.0021,71,"-",-1.94631953825,"120-72-9","-","-","map01100;map00400;map00380;map04974","Metabolism;Metabolism;Metabolism;Organismal Systems","Global and overview maps;Amino acid metabolism;Amino acid metabolism;Digestive system","Organoheterocyclic compounds","Indoles and derivatives","Indoles",6.2449,6.0689,6.2498,6.4041,6.3208,6.3759,6.2645,6.124,6.2815,6.1969,6.1229,6.3389,6.2786,5.9862,6.0587,6.0061,6.2065,6.0858,6.009,6.1352,6.0861,5.9586,6.2355,6.0396,6.266,5.9437,6.0679,6.2184,6.0748,6.2183,6.1935,6.1977,6.1416,6.137,6.132,6.1075]
["pos_1611","Aminocaproic acid","metab_1584","C02378","HMDB0001901",114.091133117,"pos","M+H-H2O","C6H13NO2",1.5554,0.0011,"-",75,-1.58125558838,"60-32-2","-","-","map01100","Metabolism","Global and overview maps","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",4.9178,4.9014,4.9255,4.9096,4.9572,4.9686,4.9475,4.8716,4.8759,4.8411,5.1528,4.9266,4.9139,4.6849,4.741,4.7967,4.9143,4.8439,4.7765,4.8918,4.8052,5.0216,4.8079,4.8001,4.9743,4.6276,4.7593,4.9821,4.9678,4.8472,4.8049,4.8721,4.8887,4.8761,4.8763,4.883]
["pos_1654","4,7-Dihydroxy-2H-1-benzopyran-2-one","metab_1622","-","HMDB0032951",220.059561037,"pos","M+ACN+H","C9H6O4",1.6543,0.0021,"-",53.1,-4.90467872974,"1983-81-9","-","-","-","-","-","Phenylpropanoids and polyketides","Coumarins and derivatives","Hydroxycoumarins",4.8256,5.0668,4.8775,4.1577,4.4636,3.81,4.7026,5.0261,4.8378,4.7128,5.2364,4.4765,4.6432,5.0435,5.0113,4.9742,4.8219,5.0163,5.2757,4.9468,5.0116,5.3243,4.6577,5.1603,4.8648,5.2591,5.0033,5.095,4.83,4.9384,4.9585,4.9537,5.0571,5.0294,5.0447,5.0332]
["pos_1702","Arginyl-Methionine","metab_1667","-","HMDB0028715",350.121785632,"pos","M+2Na-H","C11H23N5O3S",1.756,0.0019,"-",79.9,-5.0463963233,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",3.6325,4.7033,2.5631,2.4323,2.5076,2.4451,5.2544,4.9416,5.018,5.1506,5.7033,4.369,4.1839,4.8687,5.4808,4.9963,4.2016,2.6557,5.1262,4.2169,5.3915,2.726,4.2038,5.2387,5.0921,5.0714,6.0369,5.2777,6.0184,5.3423,5.6046,5.6435,5.5674,5.5551,5.5464,5.574]
["pos_1720","Tenuazonic acid","metab_1685","C08511","HMDB0036074",230.138108051,"pos","M+CH3OH+H","C10H15NO3",1.7974,0.0036,"-",52.6,-2.9247015228,"610-88-8","-","-","-","-","-","Organoheterocyclic compounds","Pyrrolines","-",3.9523,3.5324,3.6822,4.0062,3.8882,4.0216,3.8245,3.7714,3.9575,4.2745,4.3506,4.3318,4.4371,4.4855,4.4705,4.5052,3.6753,3.5684,3.6965,3.584,3.7212,3.8651,3.7681,3.5681,3.7197,3.78,3.756,3.8991,4.0231,3.9375,3.8139,3.9215,4.0611,4.0401,4.0793,4.072]
["pos_1755","Serylproline","metab_1718","-","HMDB0029047",167.080904594,"pos","M+H-2H2O","C8H14N2O4",1.859,0.0088,"-",50.1,-2.96593841479,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",3.208,2.9569,3.202,3.2145,3.345,3.4886,3.1375,2.8183,3.2307,3.5674,3.7326,3.4517,3.4447,4.7688,4.5425,4.6052,2.9864,2.5408,2.8257,2.9479,2.8173,3.0189,3.1044,2.6852,3.4122,3.4452,3.5395,3.3512,3.7562,3.4521,3.5912,3.6101,4.0649,4.0197,3.9754,4.0566]
["pos_1804","Benzamide","metab_1767","C09815","HMDB0004461",122.05974155,"pos","M+H","C7H7NO",1.977,0.0205,77.9,"-",-2.4677744335,"55-21-0","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",5.0004,4.9581,4.9858,4.8906,4.8662,4.7933,4.8218,4.9921,4.9184,4.9209,5.0942,4.8866,4.9535,5.0788,5.0927,5.106,4.8432,5.0026,5.0915,4.9775,5.0368,5.1311,4.9526,5.0826,4.6103,4.9628,4.8772,4.8345,4.7457,4.7726,4.8097,4.7948,4.7803,4.9489,5.0127,5.0425]
["pos_1833","9-Riburonosyladenine","metab_1795","C11501","-",282.080837192,"pos","M+H","C10H11N5O5",2.0582,0.0048,61.3,"-",-8.74394802143,"-","-","-","-","-","-","-","-","-",5.2554,4.5014,5.7646,3.2129,5.1297,4.2197,5.6395,4.1971,1.2977,3.4841,5.1844,3.5194,0.0082,0.0153,3.2006,0.015,5.2047,4.6285,0.0136,4.5203,4.9136,2.8631,3.8192,3.8791,4.8657,0.0171,3.1296,5.234,5.2301,4.0542,3.5615,3.9857,4.4381,4.4527,4.4003,4.4097]
["pos_1858","2-Hydroxyphenethylamine","metab_1819","C02735","HMDB0001065",120.080509291,"pos","M+H-H2O","C8H11NO",2.118,0.0022,"-",50.6,-1.94359400107,"7568-93-6","-","-","-","-","-","Organic nitrogen compounds","Organonitrogen compounds","Amines",4.9161,4.9569,4.9183,4.4363,4.7002,4.4197,4.9334,5.0587,4.9091,4.8843,4.9583,4.6774,4.7142,5.1177,5.1019,5.1191,4.9497,5.2485,5.1705,5.1421,5.0155,5.2012,4.88,5.1247,4.6931,4.968,4.9864,4.8789,4.9188,4.8265,4.873,4.8248,5.048,5.0267,5.0561,5.0366]
["pos_1865","Chondroitin","metab_1826","C00401","HMDB0000629",412.142407505,"pos","M+CH3OH+H","C14H21NO11",2.118,0.0129,"-",55,-6.71087269477,"9007-27-6","-","-","map01100;map00532","Metabolism;Metabolism","Global and overview maps;Glycan biosynthesis and metabolism","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",3.8278,3.06,3.4387,2.797,2.8725,2.8098,3.7098,3.9988,2.9454,3.6909,3.9323,2.8518,3.3956,3.1523,3.1342,3.1416,2.9857,3.3782,3.0998,3.5952,3.7987,3.0912,4.0147,3.8915,2.9795,3.1996,3.701,5.1657,4.965,4.1398,4.5626,4.2883,4.0851,4.0518,4.1085,3.9704]
["pos_1878","Furaneol 4-glucoside","metab_1838","-","HMDB0032992",255.088425681,"pos","M+H-2H2O","C12H18O8",2.1572,0.0017,"-",59.6,7.27709715393,"121063-56-7","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.1875,4.8695,4.941,4.6715,4.7422,5.3236,4.9575,4.6822,4.6808,4.8544,4.6114,4.7697,4.8689,4.4829,4.5622,4.4075,4.6923,4.0298,3.9487,4.6084,4.5688,3.2651,4.2817,4.0614,4.9124,3.9101,4.1971,4.742,4.56,4.2062,4.2587,4.232,4.5943,4.6137,4.6124,4.6032]
["pos_1955","Beta-Tyrosine","metab_1911","C04368","HMDB0003831",204.064775872,"pos","M+Na","C9H11NO3",2.3811,0.013,"-",83.7,9.17843778346,"-","-","-","map00350","Metabolism","Amino acid metabolism","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",0.7333,0.4728,0.5354,1.1009,1.3779,1.092,0.5798,0.7996,0.3744,1.633,0.2494,2.1952,1.5725,0.5213,0.7769,0.0171,0.0889,0,0.0121,0.3004,0.7018,4.764,0.0733,0.1931,0.776,0,0,0,0,0,0.2134,0,3.1692,3.1888,3.0847,3.177]
["pos_2014","20-Trihydroxy-leukotriene-B4","metab_1967","-","LMFA03020066;HMDB0012643",423.174688494,"pos","M+K","C20H32O7",2.5437,0.0051,"-",51.2,-8.51854054846,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Eicosanoids",2.4867,4.0847,4.38,2.3332,2.4085,2.346,4.0586,4.5082,3.7233,2.5074,3.9586,3.3471,2.4149,4.5574,4.3709,4.4023,2.5214,4.2495,4.1335,4.7192,5.1479,3.5768,2.4969,5.0192,3.6254,4.5512,4.2595,4.0503,4.4819,4.1412,4.2347,4.1567,4.3788,4.3979,4.3482,4.4058]
["pos_2052","3-O-Methylrimiterol","metab_2004","-","-",238.142990221,"pos","M+H","C13H19NO3",2.6879,0.0103,76.3,"-",-3.28791066724,"-","-","-","-","-","-","-","-","-",4.2284,4.7638,4.1344,4.2943,4.2518,4.3729,4.2484,4.4196,4.0788,4.2553,3.844,4.3036,4.2398,3.8353,4.0957,3.9511,4.1053,3.9791,3.7575,3.97,4.5713,4.1396,4.333,4.4831,4.0975,3.5177,3.5196,4.0672,3.8097,3.9679,3.9213,3.9075,4.1233,4.1399,4.0446,4.0513]
["pos_2096","Naringenin-4'-O-beta-D-Glucuronide","metab_2046","-","-",449.10681404,"pos","M+H","C21H20O11",2.832,0.004,62.4,"-",-2.28486302415,"-","-","-","-","-","-","-","-","-",4.3347,4.8361,4.2367,3.935,4.1601,3.6499,4.441,4.7687,4.4108,4.4237,4.8477,4.0651,4.2282,4.8547,4.7415,4.7736,4.5145,4.3471,4.8177,4.6895,4.764,3.0292,4.4661,4.7018,4.4602,4.888,4.7511,4.4649,4.8015,4.7037,4.7956,4.7792,4.719,4.7127,4.6753,4.6815]
["pos_2155","5-Phenyl-1,3-oxazinane-2,4-dione","metab_2099","C16596","HMDB0060400",233.091194414,"pos","M+ACN+H","C10H9NO3",3.0154,0.0095,"-",53,-4.57592634687,"-","-","-","map00982","Metabolism","Xenobiotics biodegradation and metabolism","Benzenoids","Benzene and substituted derivatives","-",3.6429,4.0776,3.8522,3.3997,3.4807,2.9009,3.5944,4.1159,3.6879,4.0525,4.2245,3.4557,3.5816,4.4389,4.3804,4.3341,4.0005,4.2604,4.3109,4.3551,4.3949,4.5915,3.7497,4.3411,3.8002,4.2583,4.0769,3.8055,4.2112,3.9467,4.0235,4.0205,4.2648,4.2542,4.1641,4.2054]
["pos_2165","P-Mentha-1,3,5,8-tetraene","metab_2109","-","HMDB0029641",133.100750197,"pos","M+H","C10H12",3.055,0.0035,64.3,"-",-3.22967342765,"1195-32-0","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Phenylpropenes",4.0081,4.3904,4.0471,3.7056,3.9568,3.7028,4.0953,4.2838,4.1126,4.0931,4.4569,3.8724,4.0271,4.5273,4.516,4.4481,4.0985,4.1492,4.425,4.3473,4.4077,4.5575,4.0555,4.4381,4.2531,4.8362,4.7455,4.449,4.7715,4.5674,4.6443,4.6374,4.4973,4.4589,4.478,4.461]
["pos_2180","2-Indanone","metab_2123","C07727","-",133.064384973,"pos","M+H","C9H8O",3.1164,0.0041,68.6,"-",-3.07695942295,"-","-","-","-","-","-","-","-","-",3.5874,3.9657,3.7625,2.6697,3.4033,2.578,3.6091,3.9015,3.903,3.9494,4.1631,3.6145,3.6414,4.1808,4.2264,4.1459,3.852,4.1729,4.0635,4.1135,4.004,3.4781,3.7865,4.1144,3.7091,4.3415,4.1275,4.0199,4.0949,3.9378,4.0195,4.0223,4.0439,4.0286,4.0679,4.0262]
["pos_2227","Aspartyllysine","metab_2167","-","HMDB0004987;HMDB0028758;HMDB0004985",325.149512446,"pos","M+ACN+Na","C10H19N3O5",3.2827,0.0097,"-",72,4.87087888526,"5891-51-0","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",2.3261,4.3059,2.3033,2.1728,2.248,2.1856,2.3233,3.1621,3.3874,2.3467,2.4707,2.2274,2.2544,4.4392,4.275,4.2125,2.9086,2.8575,4.4005,3.5441,4.0992,5.0017,3.4594,4.1745,3.5848,4.9129,4.6585,2.7103,3.5149,4.3341,4.5471,4.4962,4.328,4.3508,4.2418,4.33]
["pos_2250","Phenylalanyl-Glycine","metab_2189","-","HMDB0028995",245.091154996,"pos","M+Na","C11H14N2O3",3.3447,0.0057,"-",66.6,6.71767565227,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",5.0401,5.062,4.757,4.5799,4.9863,4.2131,5.0319,5.1481,4.5317,4.619,4.648,4.5886,4.6219,4.906,5.0078,4.8966,4.7372,5.1155,4.989,4.884,4.7676,4.4635,4.76,4.8193,4.7638,4.2951,4.0066,4.3572,4.7361,4.3628,4.4623,4.4219,4.8126,4.7644,4.768,4.7369]
["pos_2279","3,4,5-trihydroxy-6-(2-hydroxy-1,2-diphenylethoxy)oxane-2-carboxylic acid","metab_2212","-","HMDB0135201",432.16395238,"pos","M+ACN+H","C20H22O8",3.4672,0.0106,"-",52.6,-3.43682045888,"-","-","-","-","-","-","Phenylpropanoids and polyketides","Stilbenes","Stilbene glycosides",4.5087,4.8036,4.6242,3.9812,4.2218,3.9438,4.571,4.9608,3.8671,3.6926,4.1043,2.9039,2.9311,4.4319,4.3726,4.2638,4.292,4.0351,4.5592,3.922,4.3551,3.6622,4.2846,4.464,3.0317,4.26,4.2842,3.5911,4.2958,3.8237,4.0606,4.0546,4.3037,4.3129,4.1982,4.2691]
["pos_2334","(-)-Medicarpin","metab_2264","C10503","LMPK12070028",271.095474836,"pos","M+H","C16H14O4",3.7351,0.0054,88.6,"-",-3.74144335289,"-","-","-","-","-","-","-","-","-",4.0512,4.1604,4.0283,3.8971,3.9727,3.9099,4.0484,4.1558,4.0457,4.0719,4.1964,3.952,3.9792,4.2528,4.2346,4.2421,4.086,4.1212,4.2002,4.1812,4.1817,4.1916,4.0614,4.1976,4.1809,4.984,4.9391,4.5581,4.9439,4.7276,4.7902,4.7967,4.2346,4.2493,4.2967,4.2546]
["pos_2346","5,7,9,11,13-tetradecapentaenoic acid","metab_2274","-","LMFA01030258",219.137134487,"pos","M+H","C14H18O2",3.797,0.0032,81.1,"-",-3.76728937857,"-","-","-","-","-","-","-","-","-",3.3629,3.9848,3.2823,2.7979,3.0736,2.9578,3.514,3.9049,3.7558,3.8272,4.0489,3.2196,2.8798,4.1405,4.1535,4.0905,3.8226,4.0349,4.0553,3.8348,4.2396,4.4714,3.6742,4.2282,3.7968,4.616,4.3531,3.9531,4.3448,4.183,4.2668,4.2116,4.1473,4.1474,4.1659,4.1286]
["pos_2353","1-(2,3-Dihydro-1H-pyrrolizin-5-yl)-1,4-pentanedione","metab_2280","-","HMDB0040046",188.106373102,"pos","M+H-H2O","C12H15NO2",3.8378,0.0088,"-",76.6,-3.00995625918,"97073-10-4","-","-","-","-","-","Organoheterocyclic compounds","Pyrrolizines","-",2.2136,4.0152,2.1909,2.0606,2.1356,2.0734,3.4105,2.6753,4.0496,3.4351,2.8915,3.3391,3.1892,4.5251,4.4328,4.6476,2.2482,2.2832,4.2791,2.343,3.3205,3.3129,2.2238,3.5969,4.1417,4.5454,4.856,3.8414,3.9217,4.7038,4.738,4.6863,3.9826,3.9046,3.9655,3.9074]
["pos_2358","(S)-(-)-Perillyl alcohol","metab_2284","C02452","HMDB0003634",135.116432308,"pos","M+H-H2O","C10H16O",3.8782,0.0033,68.3,"-",-2.59383780366,"-","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Monoterpenoids",4.4613,4.7479,4.3493,4.1395,4.1601,3.8643,4.5285,4.6486,4.3952,4.3668,4.6566,4.0283,4.1342,4.7791,4.7426,4.7025,4.5681,4.3582,4.7806,4.596,4.6482,4.7917,4.5084,4.7152,4.5709,5.1373,5.0836,4.6573,5.1027,4.824,4.9522,4.93,4.7486,4.7305,4.7719,4.7366]
["pos_2396","7-oxo-11E-Tetradecenoic acid","metab_2315","-","LMFA01060186",241.17885738,"pos","M+H","C14H24O3",4.1027,0.0028,54.1,"-",-4.01244979041,"-","-","-","-","-","-","-","-","-",4.8432,5.2787,4.4666,4.0758,4.4868,4.1407,4.9565,5.027,5.179,4.5787,5.3025,4.455,4.1904,5.0321,5.033,4.9851,4.9795,4.6342,5.2825,4.6935,5.142,4.9112,4.5829,5.1817,5.1262,5.6329,5.7931,5.0516,5.5513,5.3158,5.4558,5.4357,5.2184,5.194,5.2303,5.2]
["pos_2432","9-OxoODE","metab_2342","C14766","LMFA02000251;LMFA02000274;HMDB0004669",295.225705668,"pos","M+H","C18H30O3",4.3648,0.0042,77.3,"-",-3.62173502679,"-","-","-","map00591","Metabolism","Lipid metabolism","Lipids and lipid-like molecules","Fatty Acyls","Lineolic acids and derivatives",4.6966,4.8963,4.1893,3.5141,4.13,3.527,4.3086,4.6063,4.672,4.9169,4.5633,4.1276,3.671,4.41,4.8348,4.5324,4.7628,4.0904,4.8086,4.2723,4.4824,4.4941,4.8798,4.6111,4.3184,4.8509,5.0274,4.6722,4.8036,4.563,4.6659,4.7179,4.6702,4.616,4.638,4.6483]
["pos_2433","Alhpa-tocopheronic acid","metab_2343","-","LMPR02020062",297.168603392,"pos","M+H","C16H24O5",4.3648,0.0047,68.5,"-",-3.53491199804,"-","-","-","-","-","-","-","-","-",2.6991,3.496,2.6762,2.5453,2.6207,2.5581,3.5184,4.298,2.6936,3.0791,3.5464,2.6,3.7336,3.9754,3.993,4.0033,2.7338,3.4971,3.8291,3.6895,3.7644,3.7412,2.8389,3.8291,4.0009,4.5658,4.076,3.0032,4.1379,4.0795,4.1877,4.0024,3.9549,3.9276,3.9147,3.9064]
["pos_2444","Tetradecanedioic acid","metab_2348","C11002","LMFA01170018;HMDB0000872",259.189407916,"pos","M+H","C14H26O4",4.4656,0.0026,58.6,"-",-3.78734336423,"821-38-5","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",4.5099,4.9415,4.2596,4.0006,4.0898,3.897,4.6556,4.8213,4.6155,4.2838,4.8494,3.9437,3.739,4.5467,4.5878,4.5263,4.7106,4.2114,5.0477,4.6822,4.6569,4.3844,4.636,4.8523,4.5473,4.9432,5.2444,4.6632,5.0435,4.6889,4.8105,4.8206,4.7092,4.7088,4.7279,4.7372]
["pos_2450","Threoninyl-Phenylalanine","metab_2354","-","HMDB0029068",289.117151622,"pos","M+Na","C13H18N2O4",4.5066,0.0119,"-",61,4.78673061049,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",2.8448,4.2787,3.256,2.6909,3.4193,2.7037,2.842,3.6192,3.3247,3.6954,3.471,3.382,2.7728,4.3819,4.3062,4.1784,3.7259,3.2908,3.7495,3.0172,4.2556,3.9868,3.5036,4.1488,4.3439,5.0154,4.1335,3.6902,4.4462,4.3731,4.5602,4.3612,4.2632,4.2221,4.1257,4.199]
["pos_2493","1,2,3,4,tetrahydro-1,5,7-trimethylnapthalene","metab_2390","-","HMDB0059696",175.14751891,"pos","M+H","C13H18",4.9678,0.0022,55.6,"-",-3.49199935121,"-","-","-","-","-","-","Benzenoids","Tetralins","-",5.0758,4.8613,5.0475,5.1878,5.1264,5.212,5.0455,4.9238,5.0388,5.0563,4.922,5.1393,5.1613,4.8628,4.8553,4.9296,4.9954,4.8734,4.8396,4.9301,4.8822,4.7701,5.0212,4.8583,5.0766,4.8344,4.8462,5.0222,4.9058,4.9966,4.9573,4.9514,4.9568,4.944,4.9469,4.9272]
["pos_2501","7,10-Hexadecadiynoic acid","metab_2396","-","LMFA01030492",249.18394396,"pos","M+H","C16H24O2",5.0661,0.0099,63.5,"-",-3.87819150024,"-","-","-","-","-","-","-","-","-",3.5431,4.1872,3.4719,3.0908,3.4075,3.1036,3.8152,4.1635,3.9943,3.8546,4.2626,3.477,3.4424,4.2245,4.1821,4.134,3.8737,4.3733,4.3799,4.1206,4.1974,4.4418,3.9531,4.2596,3.9856,4.5267,4.5804,4.1393,4.5214,4.2726,4.385,4.3116,4.2037,4.1911,4.2775,4.2838]
["pos_2524","C16 Sphinganine","metab_2413","-","LMSP01040001",274.272958225,"pos","M+H","C16H35NO2",5.4233,0.004,76.8,"-",-4.01649096929,"-","-","-","-","-","-","-","-","-",5.0906,4.9503,5.0955,5.2524,5.1989,5.2325,5.0543,4.9869,5.1257,5.1468,4.9548,5.1635,5.194,4.8839,4.9664,4.9662,5.0545,5.2249,5.1292,5.0104,5.0444,4.8099,5.0635,4.9182,5.1893,4.9196,4.9178,5.0867,4.9073,5.0504,4.9401,5.0627,5.0449,5.0228,5.0311,4.9902]
["pos_2529","SCLAREOLIDE","metab_2418","-","HMDB0035293",251.199573277,"pos","M+H","C16H26O2",5.619,0.0008,61.8,"-",-3.9298725549,"-","-","-","-","-","-","Organoheterocyclic compounds","Naphthofurans","-",4.4347,4.7214,4.0345,3.5158,4.2444,3.3666,4.4795,4.5692,4.4529,4.1949,4.5175,3.4962,3.4932,4.6126,4.5939,4.5208,4.5028,4.192,4.8299,4.4492,4.7825,4.5161,4.2146,4.7874,4.7168,5.1374,5.1382,4.8024,5.0053,4.8641,4.9597,4.8897,4.7059,4.7024,4.7001,4.7104]
["pos_2531","Delta2-THA","metab_2419","-","LMFA01030852",355.261851396,"pos","M+H","C24H34O2",5.6587,0.0084,60.7,"-",-3.68480931948,"-","-","-","-","-","-","-","-","-",3.5433,4.6913,2.8168,2.6858,2.7613,2.6986,3.9345,4.2914,4.3466,2.8604,5.039,3.6022,3.8318,4.4384,4.3846,4.3025,2.8744,3.043,2.9885,3.7275,2.9701,5.035,2.8498,2.9859,2.8683,3.6526,4.16,2.946,3.6315,3.2264,3.4199,3.0772,4.0892,4.1518,4.0566,4.1084]
["pos_2536","(6R,8Z)-6-Hydroxy-3-oxotetradecenoic acid","metab_2424","-","HMDB0062363",279.158039843,"pos","M+Na","C14H24O4",5.7591,0.0053,"-",60.5,5.30869529345,"-","-","-","-","-","-","-","-","-",2.5139,3.9274,2.4911,2.3603,2.4356,2.3731,2.5111,2.6182,3.6006,3.3574,2.6587,2.415,2.4421,4.2306,4.0971,4.0905,2.9784,2.5836,3.5896,2.8774,2.9681,2.6539,2.524,3.5126,3.3603,4.2832,4.0802,3.4893,3.7053,3.9956,4.0756,3.9895,3.9168,3.9276,3.9268,3.9707]
["pos_2552","(+)-4,11-Eudesmadien-3-one","metab_2437","-","HMDB0037061",219.173501114,"pos","M+H","C15H22O",6.0534,0.0037,63.3,"-",-3.85320666357,"473-08-5","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Sesquiterpenoids",4.6103,4.4044,4.6303,4.7262,4.5965,4.7503,4.6652,4.5304,4.6524,4.5907,4.5429,4.7048,4.7151,4.4388,4.4851,4.486,4.5323,4.5004,4.4268,4.5183,4.4752,4.3656,4.5717,4.4232,4.6346,4.3469,4.4239,4.6121,4.4532,4.5382,4.5273,4.5297,4.4975,4.5007,4.5048,4.5388]
["pos_2572","PE(15:0/20:2(11Z,14Z))","metab_2457","-","HMDB0008901;LMGP02010465",752.513128375,"pos","M+Na","C40H76NO8P",6.9344,0.004,"-",69.1,-9.52301577424,"-","-","-","-","-","-","Lipids and lipid-like molecules","Glycerophospholipids","Glycerophosphoethanolamines",5.7697,6.6732,5.5873,5.7689,5.8082,5.9184,5.7528,5.5982,5.6405,5.6357,5.5745,5.8277,5.6932,5.361,5.3919,5.4304,5.7195,5.3912,5.3456,5.5588,5.4801,5.3064,5.6629,5.4547,5.89,5.4413,5.6053,5.8548,5.6251,5.6697,5.6845,5.6727,5.5828,5.5507,5.5404,5.522]
["pos_2578","Glucosylsphingosine","metab_2463","C03108","HMDB0000596",444.330462666,"pos","M+H-H2O","C24H47NO7",7.1312,0.0015,"-",70.9,-3.25562120315,"52050-17-6","-","-","-","-","-","Lipids and lipid-like molecules","Sphingolipids","Glycosphingolipids",5.2376,6.0388,5.1006,5.2904,5.3183,5.3543,5.2338,5.0828,5.1764,5.1973,4.9727,5.2969,5.2057,4.8394,4.8943,4.9043,5.1476,4.9837,4.8974,5.0438,4.9147,4.8493,5.1147,4.8943,5.2669,4.8717,4.9326,5.1764,5.0237,5.1435,5.0892,5.0937,5.0385,5.0198,5.0362,5.0271]
["pos_2609","N-Stearoyl GABA","metab_2494","-","HMDB0062341;LMFA08020106",352.319667753,"pos","M+H-H2O","C22H43NO3",8.147,0.0076,"-",60.5,-3.62348121551,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.9864,4.6735,4.8489,5.0349,4.9798,4.9556,4.8814,4.7347,4.9046,4.8625,4.6399,5.0639,5.0394,4.6128,4.6529,4.6693,4.7211,4.6192,4.6015,4.7337,4.6845,4.5342,4.8681,4.7412,5.0238,4.6134,4.6968,4.8582,4.78,4.8842,4.6453,4.8403,4.7553,4.7062,4.8081,4.7465]
["pos_2611","13Z-Docosenamide","metab_2496","-","-",338.340386333,"pos","M+H","C22H43NO",8.4767,0.0006,89.7,"-",-4.01708920514,"-","-","-","-","-","-","-","-","-",5.3778,5.1794,5.354,5.4759,5.4268,5.5248,5.3318,5.2257,5.3711,5.3668,5.2197,5.4914,5.4881,5.1249,5.1159,5.2129,5.3553,5.1956,5.1136,5.2323,5.1752,5.0293,5.3054,5.1443,5.3722,5.0669,5.1309,5.332,5.1823,5.307,5.2478,5.2516,5.2282,5.2315,5.2263,5.2226]
["pos_2625","6-Methoxymellein","metab_2509","C02381","HMDB0038510",209.080068772,"pos","M+H","C11H12O4",9.1964,0.0042,"-",62,-3.68390288249,"13410-15-6","-","-","-","-","-","Organoheterocyclic compounds","Benzopyrans","2-benzopyrans",4.7521,4.5488,4.7071,4.8441,4.7827,4.8966,4.7529,4.5825,4.7172,4.7197,4.6007,4.8333,4.8032,4.5262,4.5169,4.5912,4.6884,4.5469,4.4985,4.5899,4.605,4.4283,4.6963,4.5256,4.7975,4.4917,4.539,4.7242,4.5566,4.6883,4.6522,4.6485,4.6274,4.6041,4.5764,4.619]
["pos_2672","Octadecyl fumarate","metab_2556","-","LMFA07010979;HMDB0038073",413.264727062,"pos","M+2Na-H","C22H40O4",13.8911,0.0076,"-",51.1,2.45014608667,"1741-93-1","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acid esters",5.4425,5.2499,5.4244,5.4973,5.4962,5.5881,5.4543,5.3212,5.4498,5.4453,5.3178,5.5612,5.551,5.2546,5.2696,5.3176,5.3289,5.214,5.1673,5.2721,5.2524,5.148,5.3968,5.2163,5.3367,5.1006,5.1642,5.3245,5.1955,5.2817,5.2611,5.2909,5.2124,5.2545,5.3145,5.301]
["pos_3081","SM(d18:0/16:1(9Z))","metab_2955","C00550","HMDB0013464",703.572558663,"pos","M+H","C39H79N2O6P",10.5599,0.019,"-",71.3,-3.26325889985,"-","Lipids","Phospholipids","map00600;map01100;map04071","Metabolism;Metabolism;Environmental Information Processing","Lipid metabolism;Global and overview maps;Signal transduction","Lipids and lipid-like molecules","Sphingolipids","Phosphosphingolipids",3.4792,4.339,3.8217,3.3251,3.4007,3.338,3.4764,4.3973,4.4027,4.3234,3.7237,3.38,3.4072,3.6808,4.2675,3.67,4.2412,3.8101,3.9907,4.4136,4.4729,4.9932,4.5635,4.7722,3.5079,3.728,3.7076,3.5857,3.7371,3.6501,3.686,3.674,3.8164,3.6526,3.6578,3.6531]
["pos_3117","2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol","metab_2991","-","HMDB0036684",193.158046991,"pos","M+H","C13H20O",8.8857,0.0115,72.6,"-",-3.3551779058,"99901-23-2","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Alcohols and polyols",4.3098,3.7009,3.921,3.8587,4.3349,4.1148,3.9568,4.0464,3.7931,3.9785,3.5523,4.1535,3.9974,3.3911,4.1187,2.9568,3.7976,3.4967,3.5506,3.8438,3.8846,3.3487,3.9977,3.7682,3.9654,2.7975,3.8533,3.9998,4.1325,3.6779,3.5811,3.7286,4.0715,4.0077,4.0488,3.95]
["pos_3121","Oleamide","metab_2995","C19670","HMDB0002117;LMFA08010004",282.278018333,"pos","M+H","C18H35NO",8.7101,0.0055,63.6,"-",-3.9920310528,"301-02-0","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty amides",6.0305,5.7779,5.9752,6.168,6.1209,6.216,6.0913,5.9622,6.0655,6.0177,5.8925,6.1893,6.1067,5.8137,5.8088,5.8994,6.0674,5.8723,5.8343,5.8982,5.8458,5.7399,5.9912,5.8139,6.2644,5.9062,5.9871,6.2052,6.031,6.1235,6.0476,6.1017,6.0472,5.9858,5.9582,5.9785]
["pos_3131","Linoleamide","metab_3005","-","HMDB0062656;LMFA08010008",280.262473,"pos","M+H","C18H33NO",8.2249,0.0072,74.8,"-",-3.64580720018,"3072-13-7","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty amides",5.0131,4.7235,4.9015,5.063,5.1017,5.1558,5.0179,4.8798,4.9561,4.99,4.8028,5.128,5.0335,4.7476,4.7488,4.7829,4.9742,4.7515,4.7391,4.79,4.7836,4.6112,4.905,4.7245,5.156,4.8308,4.9162,5.1053,4.93,5.0543,4.9677,4.9816,4.9661,4.9141,4.8662,4.9099]
["pos_3179","Monoisobutyl phthalic acid","metab_3053","-","HMDB0002056",205.085201022,"pos","M+H-H2O","C12H14O4",6.9147,0.0052,"-",55.7,-3.24038930538,"30833-53-5","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",5.0229,4.8076,5.0224,5.1315,5.088,5.1825,5.0415,4.9364,5.0428,5.0584,4.876,5.147,5.1489,4.8052,4.8288,4.8839,4.9937,4.8814,4.8181,4.9551,4.8845,4.7383,5.0223,4.8442,5.0249,4.7913,4.8314,5.0181,4.8496,4.9716,4.9108,4.9635,4.9314,4.8664,4.9189,4.8876]
["pos_3180","PS(16:1(9Z)/22:0)","metab_3054","-","HMDB0112364;LMGP03010222",840.5647776760001,"pos","M+Na","C44H84NO10P",6.895,0.0085,"-",65.8,-9.45167131863,"-","-","-","-","-","-","Lipids and lipid-like molecules","Glycerophospholipids","Glycerophosphoserines",5.3256,6.3781,5.1925,5.2985,5.3965,5.4626,5.3076,5.1703,5.1619,5.1958,5.1604,5.3944,5.2972,4.994,5.0477,4.9835,5.2805,4.892,4.8382,5.1255,5.0746,4.8428,5.1897,4.9714,5.4976,5.0129,5.1971,5.4251,5.276,5.3363,5.3289,5.2935,5.1302,5.1786,5.2193,5.1056]
["pos_3193","Sphingosine","metab_3064","C00319","HMDB0000252;LMSP01010001",332.314674117,"pos","M+CH3OH+H","C18H37NO2",6.7396,0.0048,"-",69,-4.16493999868,"123-78-4","-","-","map00600;map01100;map04071;map04210","Metabolism;Metabolism;Environmental Information Processing;Cellular Processes","Lipid metabolism;Global and overview maps;Signal transduction;Cell growth and death","Organic nitrogen compounds","Organonitrogen compounds","Amines",4.9644,4.1901,4.8547,4.0879,4.8771,4.8433,4.8111,4.6427,3.9908,4.5213,4.7081,3.9557,4.2388,3.5103,3.8978,3.2184,4.3392,4.4812,3.7018,4.335,4.1174,3.065,4.2735,4.2727,4.4236,3.0401,3.7372,4.6384,4.5171,3.8672,3.8181,3.6967,4.0186,4.0312,4.0315,3.9841]
["pos_3214","2,5-Dimethylbenzaldehyde","metab_3083","-","HMDB0032014",135.08011335,"pos","M+H","C9H10O",5.8563,0.0093,79.5,"-",-2.44658873558,"-","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Benzoyl derivatives",4.1122,3.9589,3.9735,4.2095,4.0721,4.1962,4.1161,3.9869,4.0541,3.8896,3.8882,4.0783,3.9431,3.6733,3.6646,3.699,3.8984,3.8354,3.9191,3.9024,3.7487,3.6292,3.9702,3.7931,4.2127,3.6123,3.8133,3.9458,3.7891,4.0469,3.8572,3.9804,3.8017,3.799,3.7238,3.8112]
["pos_3219","C17 Sphinganine","metab_3088","-","LMSP01040003",288.288554059,"pos","M+H","C17H37NO2",5.8382,0.0032,75.8,"-",-4.0093088528,"-","-","-","-","-","-","-","-","-",5.65,5.783,5.6716,5.9618,5.8933,5.8964,5.7531,5.6881,5.81,5.8023,5.5489,5.9316,5.9473,5.5319,5.6488,5.5667,5.7563,5.5901,5.684,5.6969,5.639,5.53,5.7943,5.6299,5.9014,5.4911,5.5421,5.8733,5.5008,5.8784,5.6656,5.7826,5.7557,5.7278,5.7439,5.7067]
["pos_3227","Ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside","metab_3094","-","HMDB0038546",493.245497422,"pos","M+H-2H2O","C26H40O11",5.6587,0.0101,"-",86.6,4.33172485377,"132242-50-3","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Terpene glycosides",3.6446,4.6309,3.2415,3.5319,3.1859,3.1232,3.8776,4.4153,4.5446,3.2851,4.9076,3.9511,3.9671,4.2981,4.2427,4.1492,3.2992,3.3344,3.7672,3.8085,3.3949,4.6953,3.2746,3.4107,3.4572,3.9795,4.2929,3.3709,3.958,3.4353,3.8089,3.8159,4.1914,4.2742,4.1595,4.1898]
["pos_3238","Palmitic amide","metab_3105","-","HMDB0012273",288.288562383,"pos","M+CH3OH+H","C16H33NO",5.4434,0.0022,"-",53,-4.479733715,"629-54-9","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty amides",5.4143,5.6068,5.614,5.8294,5.8472,5.8179,5.6931,5.5385,5.7398,5.6608,5.4972,5.6973,5.6303,5.4034,5.5289,5.5195,5.6431,5.4778,5.5007,5.5746,5.5127,5.4716,5.6772,5.51,5.7364,5.329,5.4332,5.7521,5.3297,5.6408,5.5323,5.6689,5.6048,5.5959,5.5932,5.5717]
["pos_3252","TrHA","metab_3115","-","LMFA01030853",343.261871407,"pos","M+H","C23H34O2",5.3043,0.0087,54.2,"-",-3.75553586264,"-","-","-","-","-","-","-","-","-",4.125,4.6641,3.2437,3.1125,3.1881,4.5667,3.9848,4.6236,3.261,4.2075,3.8839,3.1673,3.1945,3.5122,4.3262,3.8563,3.3013,4.2011,3.4155,3.3965,4.2048,4.3331,3.8945,4.1626,3.9888,5.0368,4.5521,4.1909,4.5469,4.6258,4.713,4.6561,4.3718,4.4062,4.3201,4.4184]
["pos_3277","Alpha-Bisabolol oxide C","metab_3137","-","HMDB0038138",271.225701552,"pos","M+CH3OH+H","C15H26O2",4.9678,0.0031,"-",79.4,-4.4908937079,"59861-08-4","-","-","-","-","-","Organoheterocyclic compounds","Oxanes","-",4.9726,4.7316,4.9291,5.0775,5.0009,5.0605,4.9285,4.8064,4.9147,4.9026,4.8093,5.0387,5.0748,4.7064,4.7154,4.8263,4.8678,4.7457,4.7292,4.8091,4.7578,4.5907,4.8898,4.7336,4.9532,4.6815,4.7011,4.9021,4.782,4.8839,4.8401,4.8586,4.8438,4.8528,4.8383,4.8129]
["pos_3287","N-Oleoyl GABA","metab_3145","-","HMDB0062335;LMFA08020104",412.283182489,"pos","M+2Na-H","C22H41NO3",4.868,0.0096,"-",74.3,9.18404829074,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.1456,4.6141,3.8682,3.8074,3.8586,3.7937,4.0541,4.3201,5.0219,3.9494,4.3973,3.7443,3.4818,4.4052,4.4056,4.3336,4.0368,4.4173,4.2025,4.2237,3.9692,5.0106,3.8952,4.2182,3.5825,4.1531,4.4861,3.7565,4.3172,3.9126,4.0585,4.0189,4.4077,4.3341,4.3556,4.2919]
["pos_3299","(Z)-alpha-Bergamotenoic acid","metab_3154","-","HMDB0036392",235.16832684,"pos","M+H","C15H22O2",4.7671,0.0069,70.1,"-",-3.96962987739,"124439-27-6","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Monoterpenoids",3.2678,4.0032,3.694,3.0492,3.3432,3.0139,3.6722,3.911,3.8614,3.5269,3.9846,3.0559,3.3383,4.1626,4.1241,4.0674,3.5829,3.9405,3.9849,3.892,4.1079,4.1381,3.5581,4.051,3.9177,4.3561,4.4535,3.991,4.4269,4.1903,4.2442,4.1669,4.0999,4.0872,4.0306,4.0978]
["pos_3349","7-Ethyl-5,6-dihydro-1,4-dimethylazulene","metab_3194","-","HMDB0035759",187.14747575,"pos","M+H","C14H18",4.4656,0.0053,52.5,"-",-3.49874617138,"18454-89-2","-","-","-","-","-","Hydrocarbons","Unsaturated hydrocarbons","Branched unsaturated hydrocarbons",4.0844,4.6163,3.9945,3.4242,3.8097,3.3016,4.3211,4.4871,4.2659,4.0583,4.5428,3.6129,3.2853,4.411,4.4237,4.3285,4.3813,4.0943,4.7075,4.4165,4.5188,4.5495,4.302,4.6166,4.25,4.7829,4.9108,4.3815,4.7613,4.4263,4.5736,4.5831,4.4805,4.4329,4.4962,4.4774]
["pos_3350","3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene","metab_3195","-","LMFA11000054",177.163161451,"pos","M+H","C13H20",4.4656,0.005,50.9,"-",-3.49474975295,"-","-","-","-","-","-","-","-","-",4.344,4.7939,4.1602,3.8522,3.909,3.7678,4.4593,4.6344,4.446,4.0814,4.6904,3.7202,3.6088,4.419,4.4652,4.3878,4.5632,4.1479,4.8723,4.5017,4.5552,4.3314,4.4539,4.6932,4.3981,4.8075,5.0849,4.5009,4.8652,4.5331,4.6692,4.6596,4.5633,4.5256,4.5891,4.57]
["pos_3354","Bimatoprost","metab_3198","-","HMDB0015041",448.304428455,"pos","M+CH3OH+H","C25H37NO4",4.4448,0.0103,"-",72.3,-3.18199558903,"155206-00-1","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Eicosanoids",3.9341,4.3906,2.9253,4.3104,2.8697,3.73,2.9453,4.739,4.7072,4.0813,4.4872,2.849,2.8762,5.2047,5.0292,5.0567,3.8196,4.5012,4.5494,3.7874,3.0785,5.3855,4.2043,4.0698,3.7903,4.6263,5.0251,4.2302,4.3815,4.0007,4.2925,4.2276,4.6399,4.642,4.6893,4.7586]
["pos_3363","Cysteinyl-Gamma-glutamate","metab_3205","-","HMDB0028789",291.111736066,"pos","M+ACN+H","C8H15N3O4S",4.3845,0.0087,"-",56.9,-1.6719143051,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",0.0014,0.0019,0.0137,0.001,1.2198,0.001,0.0398,0.9152,0.0014,0.0015,0.1203,0.0012,0.0012,1.332,0.5658,0.6643,0.8329,0.0468,0.3387,0.0692,0.8925,5.3645,0.0184,1.4584,0.8623,1.1759,0.3214,1.4885,1.2696,1.4476,0.1935,0.1725,4.251,4.1804,4.153,4.18]
["pos_3371","2-trans,4-cis-Decadienoylcarnitine","metab_3213","-","HMDB0013325",312.215699934,"pos","M+H","C17H29NO4",4.3453,0.0107,"-",65.5,-3.96809988993,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acid esters",3.71,3.2982,3.5065,2.4258,3.5903,2.4386,3.7919,3.5287,2.5739,3.4565,3.6961,2.4805,2.5076,2.7806,3.6493,2.7699,3.681,3.984,3.1615,3.6292,4.1993,3.1253,3.2757,4.0555,3.5526,3.0095,3.4922,3.812,4.3869,3.4435,3.6084,3.3562,3.6665,3.6649,3.5752,3.6635]
["pos_3395","Acetylpterosin C","metab_3228","-","HMDB0030764",277.14242375,"pos","M+H","C16H20O4",4.2237,0.0068,64.7,"-",-3.66413914085,"-","-","-","-","-","-","Benzenoids","Indanes","Indanones",3.918,4.0059,3.915,3.3463,3.7699,3.3591,3.7853,4.0934,3.6088,3.779,4.0806,3.4012,3.7028,4.31,4.2543,4.1709,3.7608,4.3086,4.238,4.4185,3.8185,4.869,3.861,4.1995,3.529,4.1331,4.2996,3.9098,4.3927,3.8968,4.1134,4.1578,4.1093,4.1538,4.1834,4.1722]
["pos_3400","7a,12a-Dihydroxy-3-oxo-4-cholenoic acid","metab_3231","C15568","HMDB0000447",446.288536558,"pos","M+ACN+H","C24H36O5",4.203,0.0104,"-",60.6,-3.86691449995,"13587-11-6","-","-","-","-","-","Lipids and lipid-like molecules","Steroids and steroid derivatives","Bile acids, alcohols and derivatives",3.8501,4.5759,3.8435,2.9405,3.0394,2.9533,3.7273,4.5562,4.0108,4.2156,4.1269,3.7224,3.2743,4.7275,4.6636,4.5654,3.8098,4.5579,4.3036,4.3926,4.1146,5.2255,4.2212,4.3139,3.1231,4.4913,4.6594,3.8846,4.5305,4.0107,4.149,4.2182,4.4313,4.4193,4.5291,4.4176]
["pos_3404","15-Octadecene-9,11,13-triynoic acid","metab_3234","-","HMDB0032673;LMFA01030559",231.137078082,"pos","M+H","C15H18O2",4.1834,0.0034,53.1,"-",-3.81594678095,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",3.7006,4.2927,3.4474,2.5542,2.6296,2.567,3.5488,3.8883,3.7066,3.5173,3.6056,2.9103,3.0472,4.1416,4.0892,4.102,3.9686,3.6293,4.4205,3.9797,4.0048,4.1892,3.6367,4.231,3.9255,4.4491,4.5006,3.8147,4.279,4.1327,4.2459,4.2751,4.1177,4.1055,4.1326,4.0953]
["pos_3441","Genistein","metab_3267","C06563;C09126","HMDB0003217;LMPK12050218",271.059046316,"pos","M+H","C15H10O5",3.9997,0.0099,83.5,"-",-3.90121650076,"446-72-0","-","-","-","-","-","Phenylpropanoids and polyketides","Isoflavonoids","Isoflav-2-enes",2.8085,3.5143,2.6155,2.4846,2.8504,2.4974,3.2365,3.3963,2.6394,2.659,3.6858,2.5393,3.1255,4.0929,3.9053,3.8363,5.3032,4.431,3.9253,3.9415,4.2202,6.7241,3.7089,4.2088,3.5002,3.6981,4.0207,2.7446,3.4925,3.3447,3.4723,3.4677,5.4891,5.3809,5.5094,5.4071]
["pos_3468","3,4-Dimethylstyrene","metab_3290","-","-",133.100754817,"pos","M+H","C10H12",3.8782,0.0011,68.3,"-",-3.19469236198,"-","-","-","-","-","-","-","-","-",4.2086,4.4169,4.0756,3.7707,3.9368,3.7699,4.1766,4.3657,4.1372,4.1964,4.339,3.8151,3.9108,4.4553,4.4751,4.3594,4.3045,4.1927,4.4749,4.358,4.3849,4.5264,4.2717,4.4488,4.3439,4.8744,4.7844,4.4099,4.8266,4.5959,4.68,4.6629,4.4682,4.4792,4.4662,4.4705]
["pos_3516","Coriandrone B","metab_3334","-","HMDB0037775",334.163642133,"pos","M+ACN+H","C16H20O5",3.7146,0.0026,"-",55.3,-4.3033299176,"139906-04-0","-","-","-","-","-","Organoheterocyclic compounds","Benzopyrans","1-benzopyrans",4.0108,4.5567,3.9183,3.746,3.8417,2.3364,3.9077,4.2947,3.8552,4.3977,2.622,3.6939,3.6486,4.7241,4.7553,4.5927,4.3958,4.7447,4.7547,4.5401,4.6218,5.0921,4.4557,4.721,3.7637,4.7537,4.4229,3.9025,4.149,4.3157,4.4315,4.3632,4.5209,4.4954,4.5261,4.5134]
["pos_3555","12-Hydroxynevirapine","metab_3368","-","HMDB0013911",283.116572657,"pos","M+H","C15H14N4O2",3.5699,0.0074,54.7,"-",-8.43454066828,"-","-","-","-","-","-","Organic nitrogen compounds","Organonitrogen compounds","Amines",2.8809,3.5367,2.8316,2.7006,2.7761,2.7134,2.9298,3.299,2.9131,3.2249,3.8514,2.7554,2.8858,4.0278,3.9118,3.7591,2.9084,3.2701,3.7457,3.2062,3.0061,3.8581,2.8646,3.4765,2.9093,4.5635,4.4661,3.8437,4.6076,4.0836,4.3173,4.2849,4.0423,3.9642,3.9783,3.9917]
["pos_3611","Epinephrine glucuronide","metab_3419","-","HMDB0010336",324.106430108,"pos","M+H-2H2O","C15H21NO9",3.4055,0.0144,"-",61,-3.75417749587,"54964-61-3","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",3.7421,3.6086,3.6104,2.8182,3.7931,2.8311,4.024,4.0133,3.3244,3.7906,3.673,2.873,3.738,4.4884,4.3276,4.3679,3.9772,4.4465,4.4818,4.316,4.4831,3.1125,4.1643,4.4935,3.6093,4.0176,3.9838,3.8638,3.5879,3.5602,3.5174,3.7725,4.1932,4.0486,4.1709,4.0856]
["pos_3626","(-)-Stercobilin","metab_3434","-","HMDB0240259",595.347369612,"pos","M+H","C33H46N4O6",3.3656,0.0074,"-",50.1,-2.76277363835,"-","-","-","-","-","-","Organoheterocyclic compounds","Tetrapyrroles and derivatives","Bilirubins",3.0711,4.4289,3.0483,2.9171,2.9927,2.93,3.0683,3.8365,3.7149,3.9799,4.6897,2.9719,2.9991,5.7972,5.335,5.6351,3.5326,3.8926,4.6602,3.8896,4.3125,5.3039,3.0813,4.015,3.0997,4.6271,5.0493,3.1775,4.4047,4.1676,4.2285,4.3666,4.8884,4.8759,4.9703,4.9136]
["pos_3649","2E,4E,8Z,10E-dodecatetraenoic acid","metab_3454","-","LMFA01030240",193.121721422,"pos","M+H","C12H16O2",3.3245,0.0031,73.3,"-",-3.04381412571,"-","-","-","-","-","-","-","-","-",4.3739,4.6709,4.2994,3.8363,4.2629,3.8554,4.4391,4.5676,4.4129,4.4692,4.6643,4.1467,4.1398,4.649,4.696,4.6113,4.4981,4.465,4.7069,4.5826,4.6415,4.7873,4.4769,4.721,4.6043,5.146,4.9924,4.6984,5.0611,4.8368,4.9244,4.9215,4.7358,4.7061,4.7455,4.7216]
["pos_3677","N-(2-Phenylethyl)-acetamide","metab_3480","C06746","HMDB0003072",164.106460383,"pos","M+H","C10H13NO",3.2626,0.0013,65,"-",-3.25010155702,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Alcohols and polyols",4.9229,4.7153,4.8531,5.032,4.9459,5.0485,4.8881,4.7878,4.9024,4.8761,4.7294,4.9928,5.0105,4.6968,4.6772,4.7474,4.8369,4.7247,4.7199,4.7868,4.7068,4.5523,4.8435,4.684,4.8739,4.6134,4.6528,4.8636,4.7497,4.8154,4.7603,4.7771,4.7559,4.7559,4.7426,4.7589]
["pos_3693","Cadabicine","metab_3495","-","HMDB0033451",480.184988016,"pos","M+2Na-H","C25H29N3O4",3.2411,0.0023,"-",71.1,-4.55713484095,"99964-83-7","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Ethers",5.68,5.3589,5.3533,4.4808,4.4748,4.4727,4.7104,5.4245,5.3581,5.4732,5.6934,5.007,5.1528,6.0561,5.9418,5.9506,5.333,5.6361,5.9355,5.3148,5.2382,5.4499,5.2135,5.6331,4.4031,4.7943,5.2613,5.0553,4.6051,4.5451,4.5866,4.6645,5.5671,5.5448,5.5793,5.5572]
["pos_3735","ASARYLALDEHYDE","metab_3533","-","HMDB0029648",197.080203656,"pos","M+H","C10H12O4",3.1575,0.0067,53.7,"-",-3.2214397949,"-","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Benzoyl derivatives",3.857,4.1321,3.8114,3.1257,3.8108,3.181,3.7983,4.0694,3.8011,4.0666,3.9952,3.7007,3.5707,4.2505,4.3189,4.2542,4.0037,4.384,4.1842,4.3379,4.2883,4.5274,4.0743,4.2839,3.9529,4.4212,4.3207,4.0818,4.309,4.1691,4.2529,4.2076,4.2061,4.2038,4.2576,4.1807]
["pos_3843","Cinnamic acid","metab_3636","C10438","HMDB0000567",131.048752583,"pos","M+H-H2O","C9H8O2",2.9343,0.0031,"-",54.7,-2.62516856685,"621-82-9","-","-","-","-","-","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","Cinnamic acids",5.5731,6.017,5.9773,5.07,5.7798,4.9433,5.5578,6.0281,6.0549,5.7548,6.2826,5.5984,5.732,6.5836,6.4641,6.4735,6.1703,6.4895,6.6669,6.0584,6.0158,6.0691,5.7944,6.3862,5.2734,5.8634,5.613,5.8805,5.8656,5.6359,5.7114,5.7604,6.2136,6.1878,6.2253,6.1775]
["pos_3852","(-)-trans-C75","metab_3644","-","-",255.1580868,"pos","M+H","C14H22O4",2.9137,0.0037,73.6,"-",-3.92999497225,"-","-","-","-","-","-","-","-","-",4.3141,4.5602,4.0277,3.4952,4.1085,3.4809,4.1627,4.4395,4.3161,4.3925,4.6005,3.9888,3.9893,4.613,4.6948,4.5783,4.3069,4.3762,4.567,4.219,4.5564,4.6744,4.2767,4.5519,4.4398,4.9871,4.8024,4.5202,4.9486,4.71,4.8064,4.7931,4.6444,4.6093,4.6252,4.5992]
["pos_3880","1,2,3,4-tetrahydro-2,5,8-trimethyl naphthalene","metab_3671","-","-",175.14750856,"pos","M+H","C13H18",2.8731,0.0076,57.9,"-",-3.55143194918,"-","-","-","-","-","-","-","-","-",3.7072,3.9908,3.559,2.924,3.4712,2.6377,3.7458,4.0099,3.8357,3.7028,4.3119,3.0205,3.6083,4.5273,4.3661,4.401,3.6856,3.7517,4.0602,3.8183,4.0737,4.4145,3.6126,4.0514,4.5301,4.8922,4.9814,4.5115,4.7367,4.6202,4.7078,4.6802,4.4999,4.4153,4.4608,4.4229]
["pos_3889","Dehydrooreadone","metab_3680","-","HMDB0036046",235.132002703,"pos","M+H","C14H18O3",2.8521,0.0027,55.4,"-",-3.70811726749,"124869-07-4","-","-","-","-","-","Organoheterocyclic compounds","Naphthofurans","-",4.5029,4.9007,4.3126,3.5484,4.3138,3.4441,4.4594,4.7416,4.5857,4.6851,4.874,4.2073,4.2198,4.885,4.9241,4.8424,4.5767,4.633,4.8486,4.6661,4.8094,4.8902,4.5435,4.8237,4.7991,5.2818,5.1433,4.8716,5.2417,5.0034,5.093,5.074,4.9311,4.9038,4.8949,4.9057]
["pos_3895","3alpha-Hydroxyoreadone","metab_3686","-","HMDB0036047",253.142420297,"pos","M+H","C14H20O4",2.832,0.0028,77.9,"-",-4.02661166916,"124869-06-3","-","-","-","-","-","Organoheterocyclic compounds","Naphthofurans","-",4.7068,5.0743,4.445,3.8366,4.4787,4.0308,4.643,4.9053,4.725,4.8121,5.0686,4.4375,4.3993,5.0402,5.0564,4.9752,4.7141,4.7958,4.9839,4.8257,4.9347,5.0776,4.6684,4.9677,4.8723,5.4048,5.2989,5.0416,5.4232,5.1496,5.2581,5.2368,5.076,5.0417,5.048,5.0426]
["pos_3921","Edulitine","metab_3712","-","HMDB0030179",170.059420199,"pos","M+H-2H2O","C11H11NO3",2.79,0.0012,"-",55.9,-3.02367783019,"15272-24-9","-","-","-","-","-","Organoheterocyclic compounds","Quinolines and derivatives","Quinolones and derivatives",5.7933,6.2331,5.6053,5.2619,5.584,5.0599,5.9981,6.0448,5.9067,5.849,6.1554,5.6688,5.5468,6.3412,6.2325,6.2557,5.865,5.9315,6.1523,5.9158,6.1352,6.3032,5.6424,6.1608,5.953,5.9898,5.843,5.768,6.2719,5.9522,6.0755,5.9742,6.0942,6.0805,6.0977,6.0838]
["pos_3957","4-Coumaroyl-2-hydroxyputrescine","metab_3747","-","HMDB0033462",292.164460923,"pos","M+ACN+H","C13H18N2O3",2.6879,0.0078,"-",64.1,-4.42587780859,"24177-22-8","-","-","-","-","-","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","Hydroxycinnamic acids and derivatives",4.975,5.2389,5.0084,4.0421,4.964,4.2118,5.1087,5.3533,5.1308,5.16,5.3793,4.7323,4.6676,5.3224,5.3145,5.3269,5.3006,5.4749,5.3802,5.4127,5.2875,5.349,5.212,5.3405,5.2104,5.1626,5.321,5.2069,5.2832,5.2163,5.265,5.195,5.3725,5.3358,5.269,5.2818]
["pos_3968","3-hydroxydecanoyl carnitine","metab_3758","-","HMDB0061636",354.226305361,"pos","M+Na","C17H33NO5",2.6685,0.0055,"-",69.1,3.65757454856,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acid esters",4.6438,4.9485,4.554,3.8197,4.2318,3.7438,4.3988,4.8934,4.7768,4.7562,4.703,4.2284,4.3015,5.2371,5.2318,5.1166,4.5525,5.0158,4.9446,5.0318,4.9945,5.3592,4.5775,5.0553,4.9773,5.4203,5.1632,4.244,5.1748,5.0177,5.163,4.9432,5.0833,5.0751,5.0131,5.042]
["pos_3969","Nicotyrine","metab_3759","C10161","-",159.091137129,"pos","M+H","C10H10N2",2.6685,0.0066,67.2,"-",-3.40092363153,"-","-","-","-","-","-","-","-","-",4.672,4.9691,4.7676,3.913,4.7501,4.1859,4.7382,5.0928,4.8757,4.8677,5.1794,4.5133,4.4276,5.1045,5.1566,5.0465,5.0128,5.2347,5.1918,5.1815,5.0561,5.2875,4.9765,5.17,4.8346,5.1032,5.2206,4.8734,5.1445,4.9518,5.0244,4.9524,5.1187,5.0736,5.0327,5.0417]
["pos_3996","Pseudoionone","metab_3784","-","HMDB0032498",193.158081074,"pos","M+H","C13H20O",2.6061,0.0083,55.2,"-",-3.1778019008,"141-10-6","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Monoterpenoids",3.3539,3.9143,3.6239,3.1909,3.3721,3.2038,3.5678,3.8339,3.3395,3.8747,4.0661,3.3367,3.9098,4.3088,4.2479,4.2021,3.684,3.9254,3.8955,4.2267,3.9939,4.3679,3.8081,4.0548,4.1569,4.7268,4.5784,4.2935,4.5495,4.4146,4.4699,4.4094,4.2698,4.199,4.2627,4.2946]
["pos_4016","Agnuside","metab_3803","C09765","HMDB0036561",508.179974654,"pos","M+ACN+H","C22H26O11",2.5647,0.0022,"-",66.1,-2.92294770261,"11027-63-7","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Terpene glycosides",5.336,5.5275,5.3982,4.6924,4.9587,4.3638,5.1989,5.5518,5.308,5.499,5.7276,5.0757,5.2466,5.8032,5.7742,5.7184,5.4682,5.8774,5.8514,5.724,5.62,5.2268,5.3506,5.799,5.2254,5.5966,5.5375,5.4868,5.3138,5.3134,5.345,5.3379,5.593,5.5892,5.6023,5.5687]
["pos_4038","Oroxylin A","metab_3824","-","LMPK12111096",285.074629816,"pos","M+H","C16H12O5",2.503,0.0072,57.2,"-",-3.94305726962,"-","-","-","-","-","-","-","-","-",3.6953,4.0582,3.7486,2.4296,3.3894,2.4424,3.3765,4.1489,3.8973,3.498,4.1322,3.4332,3.3459,4.2876,4.2017,4.2294,3.767,4.0626,4.2062,4.0367,4.0737,2.7234,3.6435,4.1237,3.9118,4.532,4.4057,4.1941,4.3059,4.1913,4.2777,4.2406,4.1486,4.2277,4.1726,4.2056]
["pos_4044","Beta-D-3-Ribofuranosyluric acid","metab_3829","C05513","HMDB0029920",301.080732703,"pos","M+H","C10H12N4O7",2.503,0.0112,"-",61.9,9.52285794975,"2124-54-1","-","-","map00230","Metabolism","Nucleotide metabolism","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",3.5551,3.6426,3.6715,2.2073,3.2592,2.2201,3.5465,4.2735,2.3551,3.3125,3.8458,2.2619,2.2889,3.6213,3.8264,3.6385,3.7032,4.6857,4.1275,4.647,4.0796,3.4173,3.6528,4.445,2.3892,3.3158,3.1821,2.4667,3.0763,2.531,2.5668,2.5548,3.6918,3.6718,3.7134,3.7819]
["pos_4077","Ascladiol","metab_3860","-","HMDB0029610",198.075433476,"pos","M+ACN+H","C7H8O4",2.4629,0.0033,"-",52.4,-4.17059444638,"32013-85-7","-","-","-","-","-","Organoheterocyclic compounds","Dihydrofurans","Furanones",4.2955,4.4906,4.2427,4.0048,4.2237,3.9757,4.1526,4.4009,4.0145,4.2854,4.2881,4.2458,4.2353,4.4473,4.4526,4.4037,4.3221,4.4607,4.4275,4.3959,4.5262,4.5068,4.2624,4.3581,4.2852,4.5239,4.4095,4.2682,4.2636,4.2255,4.2705,4.2385,4.3987,4.4093,4.3702,4.3869]
["pos_4079","Daidzein","metab_3862","C10208","HMDB0003312;LMPK12050038",255.064243698,"pos","M+H","C15H10O4",2.4629,0.0042,87.4,"-",-3.70597686032,"486-66-8","-","-","-","-","-","Phenylpropanoids and polyketides","Isoflavonoids","Isoflav-2-enes",5.2447,5.3945,5.1014,4.3058,5.0337,4.9527,5.0665,5.4723,5.1942,4.8493,5.3834,4.7004,4.7546,5.486,5.4515,5.4517,5.2258,5.5456,5.6552,5.3932,5.5321,3.5328,5.0197,5.5844,5.0411,5.6894,5.583,5.2447,5.4546,5.345,5.4683,5.3826,5.4514,5.4779,5.4651,5.5135]
["pos_4104","Gamma-Glutamyltryptophan","metab_3884","-","HMDB0029160",316.128068757,"pos","M+H-H2O","C16H19N3O5",2.4433,0.0023,"-",69.3,-3.34315774002,"66471-20-3","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.4104,4.1922,3.7993,3.0077,3.2027,3.2302,3.6271,4.3244,3.9218,4.0982,4.0708,3.3982,2.7667,5.1933,5.0665,5.093,3.9425,4.5037,4.2445,4.2317,4.3845,5.6076,3.6297,4.4035,4.3447,4.5289,4.4904,4.3392,4.5249,4.287,4.4269,4.2864,4.7783,4.7969,4.766,4.7823]
["pos_4137","P-cresol","metab_3915","C01468","HMDB0001858",109.06470716,"pos","M+H","C7H8O",2.4219,0.0037,76.2,"-",-0.778730377931,"106-44-5","-","-","map01100;map04974","Metabolism;Organismal Systems","Global and overview maps;Digestive system","Benzenoids","Phenols","Cresols",3.8632,3.833,3.7767,3.507,3.5713,3.5226,3.7577,3.9599,3.8849,3.8067,4.0719,3.6791,3.6192,4.0558,4.0797,3.9984,3.8913,4.3958,4.1394,4.1229,3.9691,3.6828,3.7853,4.1148,4.0193,4.1252,4.0821,4.0023,4.0341,3.971,4.0205,3.9361,3.9999,3.965,3.9794,3.9633]
["pos_4139","4-Ethoxybenzaldehyde","metab_3917","-","HMDB0033970",151.074866855,"pos","M+H","C9H10O2",2.4219,0.0049,50.7,"-",-3.25943377052,"10031-82-0","-","-","-","-","-","Benzenoids","Phenol ethers","-",3.6466,3.8589,3.6138,3.3879,3.51,3.3813,3.6473,3.7748,3.625,3.6709,4.0284,3.4687,3.5592,4.1526,4.0731,4.0595,3.6409,4.0542,3.9793,3.9359,3.9741,3.5817,3.6426,4.0965,3.7391,4.2323,3.9619,3.8211,4.0227,3.9124,3.9901,3.9496,3.9433,3.9594,3.978,3.9258]
["pos_4186","Arginyl-Gamma-glutamate","metab_3963","-","HMDB0028723",344.205508438,"pos","M+ACN+H","C11H22N6O4",2.3397,0.0042,"-",67.2,4.73142502968,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.9875,5.4637,4.7739,4.1048,4.704,3.8036,4.9772,5.2259,5.1097,5.04,5.4522,4.7061,4.6863,5.99,5.8716,5.8711,5.0137,5.3147,5.4012,5.2664,5.4386,6.049,4.7824,5.4258,5.495,5.9177,5.8759,5.2827,6.0006,5.6658,5.7745,5.7204,5.6516,5.6474,5.7057,5.6543]
["pos_4187","Indoleacetic acid","metab_3964","C00954","HMDB0000197",158.059505801,"pos","M+H-H2O","C10H9NO2",2.3397,0.0028,"-",56.7,-3.05307509303,"87-51-4","-","-","map01100;map00380","Metabolism;Metabolism","Global and overview maps;Amino acid metabolism","Organoheterocyclic compounds","Indoles and derivatives","Indolyl carboxylic acids and derivatives",4.8215,4.9027,4.7501,4.3274,4.6547,4.1261,4.9783,5,4.8623,4.9926,5.2617,4.5025,4.6188,5.3786,5.3407,5.3032,4.8926,5.2426,5.2681,5.0679,5.0277,5.2531,4.9801,5.1724,4.9639,5.2455,5.1966,5.044,5.2354,5.0678,5.1177,5.0913,5.1574,5.1507,5.1871,5.1531]
["pos_4207","2,4,6,8-decatetraenal","metab_3984","-","LMFA06000061",149.09558494,"pos","M+H","C10H12O",2.2995,0.0023,52.7,"-",-3.42022070078,"-","-","-","-","-","-","-","-","-",4.5647,4.7853,4.5718,4.4367,4.5477,4.4811,4.6445,4.7286,4.655,4.761,4.909,4.5921,4.6264,4.9562,4.9696,4.9108,4.6878,4.8044,4.883,4.8536,4.7779,4.921,4.6994,4.8507,4.7058,5.1601,5.0912,4.8194,5.1295,4.9413,5.0075,4.9806,4.9055,4.9084,4.8899,4.8814]
["pos_4217","1-ACETYLPIPERIDINE","metab_3993","-","-",128.106652839,"pos","M+H","C7H13NO",2.279,0.0024,77.2,"-",-2.65645051697,"-","-","-","-","-","-","-","-","-",4.5617,4.631,4.5498,4.0361,4.8039,4.188,4.5306,4.6683,4.6303,4.6174,4.8826,4.3246,4.2455,4.7226,4.7624,4.7007,4.6491,4.7816,4.8097,4.6901,4.7998,4.8053,4.5294,4.7691,4.485,4.6605,4.7498,4.4469,4.7599,4.5128,4.6238,4.5536,4.702,4.6961,4.7037,4.6753]
["pos_4228","6-(2-Hydroxyethoxy)-6-oxohexanoic acid","metab_4004","-","HMDB0061681",232.117029515,"pos","M+ACN+H","C8H14O5",2.259,0.0193,"-",76.7,-4.83765956707,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",3.6664,4.0489,3.4595,2.3143,3.3222,2.6071,3.675,4.1316,3.4801,3.5,4.2605,3.3134,3.5531,4.2462,4.232,4.3043,3.5765,3.8891,4.0776,3.9086,3.9596,4.1361,3.4422,4.0225,3.8501,4.4828,4.4678,4.0479,4.6293,4.2792,4.4147,4.3134,4.0085,4.2046,4.1143,4.0223]
["pos_4232","(R)-(+)-2-Pyrrolidone-5-carboxylic acid","metab_4007","C02237","HMDB0060262;HMDB0000805",130.049514103,"pos","M+H","C5H7NO3",2.259,0.0027,63,"-",-2.75426358902,"-","-","-","map00471","Metabolism","Metabolism of other amino acids","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",3.7258,4.0449,3.9254,3.6185,3.6084,3.6593,4.0619,4.1572,3.7435,3.7728,4.0637,3.6256,3.7858,4.4004,4.2676,4.221,4.0015,4.2157,4.3528,4.1552,4.1556,4.644,3.7678,4.2765,3.8833,4.3948,4.179,4.2463,4.0012,4.0657,4.1025,4.1306,4.2422,4.2192,4.2149,4.2148]
["pos_4233","Tyrosyl-Lysine","metab_4008","-","HMDB0029110",342.2009737,"pos","M+CH3OH+H","C15H23N3O4",2.259,0.0019,"-",51.4,-4.4432367023,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.4208,4.723,4.3209,3.2265,4.0145,2.9908,4.5294,4.702,4.3633,4.268,4.7404,3.9743,4.0482,4.8601,4.7694,4.7911,4.4864,4.3797,4.8621,4.5321,4.732,4.593,4.4091,4.781,4.3569,4.9629,4.8879,4.4451,4.9519,4.7647,4.8404,4.8233,4.6993,4.6992,4.7194,4.6993]
["pos_4281","3'-Hydroxyhexobarbital","metab_4051","-","HMDB0013940",294.143678011,"pos","M+ACN+H","C12H16N2O4",2.1777,0.0107,"-",52.2,-4.57941047242,"427-29-2","-","-","-","-","-","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",4.2649,4.7165,4.0898,3.3865,4.1141,3.3196,4.3727,4.5659,3.9388,3.7589,4.3273,3.3611,3.5866,4.4236,4.42,4.3332,4.3739,4.2466,4.8117,4.3412,4.5214,4.5112,4.3664,4.6275,4.1845,4.9288,4.8556,4.3405,4.9177,4.5248,4.7165,4.659,4.5349,4.4439,4.5771,4.528]
["pos_4304","Kynurenic acid","metab_4069","C01717","HMDB0000715",190.049305956,"pos","M+H","C10H7NO3",2.1373,0.0118,54.4,"-",-2.98114618506,"492-27-3","-","-","map01100;map00380","Metabolism;Metabolism","Global and overview maps;Amino acid metabolism","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",3.5117,3.6695,3.3668,2.8185,3.5911,2.8314,3.5024,4.1372,3.4537,3.7973,3.8957,2.9153,3.1115,3.6377,4.0098,3.7603,3.3832,4.413,4.0885,4.2672,3.887,3.7391,3.7588,4.4148,3.3494,3.5241,3.8979,3.701,4.2685,3.4984,3.8363,3.7057,4.0163,3.9058,3.9414,3.899]
["pos_4318","THYMOQUINONE","metab_4083","-","HMDB0034732",165.090463171,"pos","M+H","C10H12O2",2.118,0.0013,61.2,"-",-3.30858736117,"490-91-5","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",4.2506,4.4593,4.2161,4.0474,4.1445,3.9628,4.2506,4.4109,4.2301,4.3203,4.5397,4.1821,4.2603,4.5232,4.5571,4.5037,4.3427,4.5748,4.5512,4.5977,4.4867,4.5572,4.3551,4.5608,4.4082,4.9711,4.765,4.5237,4.9329,4.6877,4.7967,4.721,4.5681,4.5777,4.5793,4.5649]
["pos_4319","6''-Malonylapiin","metab_4084","-","HMDB0037601",633.138539476,"pos","M+H-H2O","C29H30O17",2.118,0.0035,"-",71.4,-9.95429612959,"60478-75-3","-","-","-","-","-","Phenylpropanoids and polyketides","Flavonoids","Flavonoid glycosides",5.1605,5.2042,5.222,4.1907,4.8527,4.022,5.2123,5.3453,5.1952,5.1561,5.1271,4.8436,4.8812,5.2515,5.2728,5.3051,5.2176,5.4679,5.3678,5.3884,5.1689,5.2531,5.1868,5.2858,4.8227,5.0022,5.1003,5.0966,4.9573,4.9681,4.9553,4.9784,5.2477,5.2618,5.2978,5.2686]
["pos_4322","Mulberrofuran S","metab_4087","-","HMDB0033985",618.174157984,"pos","M+ACN+H","C34H24O9",2.118,0.0027,"-",52,-2.95047378576,"125090-76-8","-","-","-","-","-","Phenylpropanoids and polyketides","2-arylbenzofuran flavonoids","-",5.7543,5.6956,5.7668,4.954,5.5424,4.9303,5.7981,5.8872,5.7634,5.7304,5.7422,5.4992,5.4978,5.7729,5.8095,5.8405,5.7692,5.9812,5.8583,5.9187,5.7161,5.7662,5.7476,5.8133,5.4294,5.5391,5.6009,5.673,5.5107,5.5099,5.5627,5.5035,5.7822,5.7602,5.8047,5.7862]
["pos_4350","2-Methyl-1-phenyl-2-propanyl acetate","metab_4114","-","HMDB0031571",193.121717735,"pos","M+H","C12H16O2",2.0783,0.0007,57.7,"-",-3.0630065407,"151-05-3","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Phenylpropanes",5.1658,5.3603,5.0471,4.7376,4.9573,4.5541,5.1261,5.2806,5.1405,5.1353,5.4443,4.7932,4.861,5.3723,5.3968,5.3274,5.2219,5.2126,5.4386,5.2736,5.3759,5.4188,5.1523,5.4038,5.064,5.658,5.4347,5.3133,5.6222,5.3958,5.4785,5.4397,5.3664,5.3596,5.3559,5.3575]
["pos_4351","Coumarin","metab_4115","C05851","HMDB0001218",147.043527329,"pos","M+H","C9H6O2",2.0783,0.0028,55.8,"-",-3.61918670821,"91-64-5","-","-","-","-","-","Phenylpropanoids and polyketides","Coumarins and derivatives","-",4.6436,4.8793,4.336,3.7409,4.8312,3.4503,4.8335,4.6688,4.3948,4.4876,4.7373,4.3531,4.1218,5.4642,5.2652,5.3701,4.0556,4.6713,5.5109,4.6114,5.0322,5.0027,4.7439,5.2101,4.7415,4.6727,4.6602,4.5175,5.293,4.875,5.021,4.9148,5.025,5.0525,5.0212,5.0497]
["pos_4367","P-Acetamidophenol (Acetaminophen, Tylenol)","metab_4130","-","-",152.070061387,"pos","M+H","C8H9NO2",2.0582,0.0013,85,"-",-3.59834186531,"-","-","-","-","-","-","-","-","-",4.3972,4.1466,4.1883,4.0346,4.4689,4.0379,4.5271,4.4278,4.2604,4.3917,4.2985,4.0777,4.5059,5.2295,5.0645,5.1687,4.248,4.8645,4.915,4.3667,4.7391,4.887,4.5654,4.8055,4.2541,4.3792,4.4234,4.5568,4.3835,4.2729,4.3013,4.3214,4.7329,4.7383,4.7439,4.75]
["pos_4368","N-[4'-hydroxy-(E)-cinnamoyl]-L-aspartic acid","metab_4131","-","HMDB0029234",280.083645774,"pos","M+H","C13H13NO6",2.0582,0.0038,75.5,"-",7.46110803458,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",5.7511,5.0182,6.2545,3.9199,5.6345,4.7719,6.1281,4.7227,3.5049,4.1644,5.6958,4.1001,2.5812,2.8543,3.7073,3.3602,5.7003,5.1545,3.6082,5.0491,5.4297,3.9484,4.433,4.4321,5.3753,3.013,3.7147,5.7357,5.7209,4.5626,4.0959,4.5096,4.9409,4.9385,4.9172,4.9703]
["pos_4397","3-Dimethylallyl-4-hydroxybenzoate","metab_4159","C12458","HMDB0040592;HMDB0135898",207.10084576,"pos","M+H","C12H14O3",2.0171,0.0003,53.2,"-",-3.51770721779,"-","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",4.8186,5.0407,4.6219,4.4664,4.5453,4.1412,4.6842,4.9473,4.6397,4.6467,4.8249,4.394,4.4684,4.9653,4.9159,4.91,4.793,4.997,4.8698,4.9355,4.9157,5.0941,4.6009,4.9482,4.543,5.215,5.0291,5.2264,5.2828,5.0388,5.0997,5.1216,4.9851,4.9869,4.9827,4.9845]
["pos_4422","Thyrotropin releasing hormone","metab_4181","C03958","HMDB0060080",385.1590940569999,"pos","M+Na","C16H22N6O4",1.977,0.0036,"-",60.7,-1.04877554995,"-","Hormones and transmitters","Peptide hormones","map04080","Environmental Information Processing","Signaling molecules and interaction","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",5.2233,5.1342,5.3929,3.9933,5.1928,3.8998,5.0734,5.2668,4.9921,5.2434,5.1641,4.7232,4.83,5.3783,5.3256,5.3689,5.2778,5.3201,5.3437,5.163,5.3032,3.3025,5.1209,5.3026,5.045,5.1341,5.1176,5.0766,4.6444,4.997,4.9666,4.9894,5.2072,5.2512,5.2475,5.2175]
["pos_4446","Gardoside","metab_4205","C16963","-",375.1283726,"pos","M+H","C16H22O10",1.9369,0.0036,56.2,"-",-0.536546406969,"-","-","-","-","-","-","-","-","-",4.3653,5.0647,4.6749,4.0495,3.2495,3.7387,4.3611,4.5737,4.8457,4.6557,4.3877,4.2865,4.259,5.0218,5.0064,5.0023,4.6752,4.2264,5.1911,5.0233,4.7691,5.3384,4.546,5.0212,4.8478,5.1419,5.1008,4.8464,4.8822,5.1064,5.1689,5.0889,5.0147,5.005,5.0493,5.0397]
["pos_4448","(±)7-epi Jasmonic Acid","metab_4207","-","-",211.132137021,"pos","M+H","C12H18O3",1.9369,0.0025,54.9,"-",-3.49242200134,"-","-","-","-","-","-","-","-","-",4.7331,5.1459,4.7041,4.509,4.5144,4.3456,4.9023,4.9401,4.5639,4.6339,4.9447,4.4473,4.5354,4.9412,4.8941,4.8809,5.1492,4.5505,5.1928,4.9801,4.9452,5.0359,4.9056,5.0449,4.7207,5.3295,5.1075,5.1579,5.22,5.0931,5.094,5.0924,5.0035,5.0059,5.0298,4.9971]
["pos_4479","Arginyl-Asparagine","metab_4236","-","HMDB0028704",330.189872869,"pos","M+ACN+H","C10H20N6O4",1.8973,0.0031,"-",59.8,5.01185971778,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.5061,4.823,4.4078,3.4273,4.1352,3.5885,4.5424,4.7828,4.6757,4.7435,4.9894,4.2549,4.3447,5.3645,5.2566,5.3205,4.6749,4.8125,4.9934,4.8322,4.797,5.1864,4.4556,4.8487,4.9921,5.2439,5.1901,4.8295,5.318,5.1148,5.2071,5.1352,5.1085,5.1161,5.0743,5.0991]
["pos_4483","Hippuric acid","metab_4240","C01586","HMDB0000714",180.064829734,"pos","M+H","C9H9NO3",1.8973,0.0016,79.2,"-",-3.85265938118,"495-69-2","-","-","map00360","Metabolism","Amino acid metabolism","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",6.4339,6.5497,6.4596,5.9577,6.135,5.7366,6.265,6.5407,6.4568,6.4673,6.6874,6.1855,6.3163,6.6699,6.6418,6.6041,6.4577,6.641,6.7361,6.5886,6.587,6.7818,6.4199,6.6799,6.3753,6.6583,6.5308,6.4923,6.3434,6.4153,6.4494,6.411,6.5707,6.5974,6.5911,6.5964]
["pos_4497","6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone","metab_4252","-","HMDB0035178",192.064797395,"pos","M+Na","C8H11NO3",1.8782,0.0018,"-",83.6,9.95717569965,"214218-63-0","-","-","-","-","-","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",3.8655,3.9528,3.6734,3.6849,3.5906,3.5536,3.9274,3.8344,3.6573,3.6844,3.9313,3.656,3.6124,4.3036,4.0987,4.1472,3.796,4.09,4.0404,4.0771,4.0819,6.2143,3.6339,4.1313,3.6532,4.2465,3.7925,3.6487,3.9029,3.8266,3.8701,3.7903,4.3297,4.3169,4.3105,4.3108]
["pos_4562","Phenethyl 6-galloylglucoside","metab_4315","-","HMDB0034573",459.127718002,"pos","M+Na","C21H24O10",1.7974,0.0044,"-",69,3.55474737559,"-","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",4.1332,4.526,4.3287,3.4421,4.0325,3.4549,4.2233,4.542,4.2964,4.4572,4.5985,3.9148,3.826,4.7691,4.7999,4.7572,4.4786,4.8322,4.7388,4.7798,4.8195,5.0884,4.4656,4.8451,4.2819,4.7985,4.6761,4.3664,4.7167,4.5431,4.6213,4.5384,4.6388,4.6308,4.6347,4.6813]
["pos_4564","Benzofuran","metab_4317","C14512","HMDB0032929",119.048858906,"pos","M+H","C8H6O",1.7974,0.0075,51.1,"-",-2.39184464834,"271-89-6","-","-","-","-","-","Organoheterocyclic compounds","Benzofurans","-",4.0077,3.9771,3.8711,3.6802,4.0606,3.4256,4.0378,4.1946,3.9728,3.9175,4.2911,3.3394,3.6601,4.5675,4.4531,4.4826,4.0523,4.5198,4.7627,4.0338,3.8474,4.218,4.1222,4.3985,3.8177,4.0866,4.2447,4.458,4.687,4.2932,4.3682,4.3382,4.3584,4.3125,4.2849,4.362]
["pos_4589","3-Formyl-6-hydroxyindole","metab_4341","-","HMDB0031172",162.054396321,"pos","M+H","C9H7NO2",1.756,0.0034,69.6,"-",-3.46841029764,"192184-71-7","-","-","-","-","-","Organoheterocyclic compounds","Indoles and derivatives","Hydroxyindoles",5.9787,6.1713,6.1189,5.4917,5.7761,5.4672,5.996,6.1683,5.9894,6.0252,6.1378,5.6432,5.7356,6.0074,6.1257,6.0183,6.1197,6.2534,6.2424,6.0222,6.2065,6.0417,6.1355,6.2164,5.7392,6.1725,6.1504,5.9574,5.9937,5.9771,6.0197,6.02,6.0492,6.0913,6.0968,6.0998]
["pos_4635","N-Acetyltyramine","metab_4384","-","-",180.101255135,"pos","M+H","C10H13NO2",1.6951,0.0037,77,"-",-3.62913342502,"-","-","-","-","-","-","-","-","-",4.3745,4.2103,4.2933,4.4584,4.4402,4.5307,4.3111,4.2266,4.2878,4.3679,4.2381,4.4239,4.4505,4.3698,4.3862,4.3905,4.298,4.2879,4.4033,4.2521,4.2476,4.8826,4.2876,4.2641,4.3035,4.2514,4.3009,4.3285,4.3392,4.3184,4.2908,4.2864,4.3665,4.3897,4.3843,4.3486]
["pos_4641","Gabaculine","metab_4390","C12110","-",140.070130493,"pos","M+H","C7H9NO2",1.6951,0.005,71,"-",-3.41190979098,"-","-","-","-","-","-","-","-","-",3.7865,3.8351,3.8934,3.671,3.6722,3.6718,3.8777,3.873,3.8004,3.6954,4.148,3.8237,4.08,4.5177,4.3428,4.4378,3.7379,4.0273,3.9598,4.1047,4.1369,3.6004,3.6704,4.0607,4.4373,4.2179,4.6381,3.8642,4.8845,4.4347,4.552,4.4586,4.2271,4.2493,4.2844,4.2416]
["pos_4664","Phenol glucuronide","metab_4412","-","HMDB0060014",271.083227967,"pos","M+H","C12H14O7",1.6751,0.0085,"-",53.8,7.40074617742,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.1154,4.583,5.0725,4.3396,4.5312,4.7183,4.7593,4.22,3.94,4.2612,4.1861,4.0311,3.5479,3.2267,3.8696,3.0915,4.5049,4.1772,3.5333,4.117,4.1728,3.7589,3.8564,4.0111,5.1815,3.2717,3.6902,4.672,4.9146,4.1518,4.0135,4.0261,4.1861,4.1282,4.1153,4.1964]
["pos_4667","Pyrraline","metab_4415","-","HMDB0033143",255.132708945,"pos","M+H","C12H18N2O4",1.6751,0.004,57.4,"-",-4.81866851173,"74509-14-1","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",3.8809,4.3835,3.9542,3.8061,3.805,3.9431,3.885,4.1366,3.8386,3.9788,4.4102,4.087,4.08,5.081,4.8886,4.9599,4.0633,4.3006,4.4406,4.1921,4.1455,4.4301,3.8778,4.2505,4.0819,4.5395,4.4169,3.9948,4.3912,4.2132,4.3688,4.3339,4.535,4.5289,4.5493,4.4991]
["pos_4715","2-Methylfuran","metab_4462","-","HMDB0013749",83.049432571,"pos","M+H","C5H6O",1.6353,0.0022,69.2,"-",3.55095518422,"534-22-5","-","-","-","-","-","Organoheterocyclic compounds","Heteroaromatic compounds","-",4.7762,4.7453,4.8509,3.976,4.5249,4.0837,4.867,5.0095,4.4803,4.8421,5.0788,4.2946,4.6342,5.3038,5.2367,5.2178,4.984,5.3766,5.3094,5.202,4.8101,5.1864,4.8577,5.1444,4.6062,4.9056,4.9122,4.7991,4.8953,4.7123,4.7884,4.7523,5.04,5.0189,5.0356,5.0495]
["pos_4735","Fusarochromanone","metab_4481","-","HMDB0033514",325.17456785,"pos","M+CH3OH+H","C15H20N2O4",1.6153,0.0026,"-",56.3,-4.21184917693,"104653-89-6","-","-","-","-","-","Organoheterocyclic compounds","Benzopyrans","1-benzopyrans",4.5873,4.9836,4.4251,3.2347,4.139,3.2476,4.7237,5.17,4.3701,5.0126,4.9597,4.349,4.3696,5.4955,5.4464,5.4322,4.9067,5.3047,5.5255,4.9951,5.3368,5.8941,5.0926,5.2689,3.8904,5.1204,5.2287,4.2113,5.0014,4.6973,4.7712,4.8477,5.2121,5.2199,5.2257,5.1898]
["pos_4754","5-Hydroxyindol-2-carboxylic acid","metab_4499","-","-",178.049254502,"pos","M+H","C9H7NO3",1.5945,0.0027,72.2,"-",-3.47384253241,"-","-","-","-","-","-","-","-","-",4.2864,4.7741,4.4842,3.8693,3.8364,3.6843,4.4585,4.6495,4.1577,4.0892,4.65,4.1392,4.0422,4.3148,4.2894,4.34,4.666,5.0368,4.7793,4.4488,4.8442,4.409,4.2416,4.8408,3.7096,4.4515,4.3226,4.1455,3.9301,4.1049,4.0514,4.1388,4.4872,4.5112,4.4859,4.48]
["pos_4771","3-Hydroxyindolin-2-one","metab_4512","C11130","-",150.054530599,"pos","M+H","C8H7NO2",1.5748,0.0011,55.7,"-",-2.84675142202,"-","-","-","-","-","-","-","-","-",4.4399,4.6913,4.5055,3.9718,4.1928,4.0561,4.4605,4.6874,4.4133,4.4173,4.3994,4.2367,4.1563,4.7031,4.694,4.6909,4.601,4.7568,4.7865,4.7934,4.544,4.4747,4.5119,4.6989,4.3703,4.6956,4.7375,4.5795,4.5384,4.4513,4.5456,4.5136,4.6201,4.6171,4.6161,4.6294]
["pos_4773","Cytosine","metab_4514","C00380","HMDB0000630",112.050393721,"pos","M+H","C4H5N3O",1.5748,0.0034,87.3,"-",-1.30134537028,"71-30-7","Nucleic acids","Bases","map00240;map01100","Metabolism;Metabolism","Nucleotide metabolism;Global and overview maps","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",4.1047,3.8574,3.8441,3.9203,4.196,3.8673,3.9944,3.9749,3.8518,3.8887,3.9694,3.8715,3.8133,5.1161,4.8221,5.0478,3.9675,3.9242,3.8232,4.0077,3.9358,5.7185,4.2622,4.0168,3.5588,3.6796,3.8342,3.6747,3.9083,3.7097,3.6769,3.7513,4.8597,4.8851,4.9066,4.8818]
["pos_4799","Gamma-Glu-Leu","metab_4535","-","HMDB0011171",261.143456414,"pos","M+H","C11H20N2O5",1.5365,0.0028,80.9,"-",-4.00468052269,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",5.4796,5.6804,5.2922,4.646,5.2958,5.0206,5.3515,5.8036,5.7077,5.2331,5.8797,5.0282,4.994,6.0174,5.8901,5.9383,5.363,5.8093,5.8617,5.6626,5.734,5.7725,5.3,5.8216,5.9854,6.0001,5.9947,5.5516,5.9855,5.8462,5.971,5.8178,5.8449,5.7984,5.8187,5.8219]
["pos_4811","Valyl-Tyrosine","metab_4545","-","HMDB0029139",245.127430697,"pos","M+H-2H2O","C14H20N2O4",1.517,0.003,"-",51.5,-3.65347317518,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.2116,5.0142,4.518,3.5142,4.3784,3.527,4.8901,4.8428,4.439,4.7668,5.4391,4.0834,4.3176,5.103,5.0921,5.2017,4.8819,5.4351,5.0174,5.3646,5.5039,5.7525,4.4113,5.2467,4.4129,4.9142,4.8062,4.776,5.2948,4.8194,4.8564,4.8838,5.1635,5.1206,5.1418,5.1433]
["pos_4837","Dopaquinone","metab_4569","C00822","HMDB0001229;HMDB0039119",237.085990448,"pos","M+ACN+H","C9H9NO4",1.4804,0.0096,"-",50.2,-5.09016786432,"4430-97-1","-","-","map01100;map00350","Metabolism;Metabolism","Global and overview maps;Amino acid metabolism","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.4394,4.604,4.7247,3.8422,4.3559,3.8468,4.5387,4.8058,4.5608,4.7587,4.735,4.2216,4.3643,4.8875,4.911,4.847,4.4273,4.909,4.7539,4.8379,4.9124,5.0077,4.4062,4.9442,4.2546,4.8349,4.656,4.5388,4.6134,4.4939,4.6926,4.5889,4.7455,4.7137,4.8376,4.7533]
["pos_4838","6-(2H-1,3-benzodioxole-5-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid","metab_4570","-","HMDB0129381",384.09104986,"pos","M+ACN+H","C14H14O10",1.4804,0.006,"-",73.2,-4.30427593198,"-","-","-","-","-","-","Phenylpropanoids and polyketides","Tannins","Hydrolyzable tannins",4.8312,5.2673,4.8057,4.0882,4.6978,4.151,5.0032,5.153,4.7717,4.64,4.9325,4.4365,4.4277,4.9433,4.9835,4.8797,4.9003,4.8545,5.2509,5.1745,5.1615,4.4207,4.8678,5.1825,4.9468,5.4391,5.3072,4.7815,5.3885,5.131,5.3893,5.3355,5.0601,5.1284,5.0577,5.1073]
["pos_4840","Sarmentosin","metab_4572","C08340","HMDB0030697",240.085629608,"pos","M+H-2H2O","C11H17NO7",1.4804,0.0011,"-",55.1,-3.70533241118,"71933-54-5","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl glycosides",4.5501,4.8384,4.5079,4.1806,4.5187,3.9557,4.7082,4.7913,4.8242,4.8635,5.1929,4.5745,4.6153,5.0972,5.1096,5.0952,4.5677,4.7876,4.9302,4.8949,4.9902,5.1094,4.7018,4.9529,5.1969,5.5704,5.5277,5.2838,5.5575,5.3316,5.4553,5.4324,5.1616,5.1657,5.1545,5.1698]
["pos_4871","Aminohippuric acid","metab_4602","D06890","HMDB0001867",195.075854133,"pos","M+H","C9H10N2O3",1.4616,0.0045,75.4,"-",-2.90869585145,"-","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",4.3997,4.6951,4.4232,3.8091,4.1905,3.7236,4.4283,4.6438,4.2453,4.4925,4.7071,4.1733,4.3361,5.271,5.1552,5.1835,4.6163,4.7546,5.0029,4.9537,4.7773,5.1051,4.3915,4.8918,4.5082,5.2064,5.021,4.7316,5.0186,4.8314,4.9673,4.9238,5.0005,4.9377,4.9608,4.9719]
["pos_4942","Lysyl-Hydroxyproline","metab_4670","-","HMDB0028952",242.148924382,"pos","M+H-H2O","C11H21N3O4",1.4002,0.0035,"-",53.8,-3.83376936503,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.5298,4.1975,4.245,3.1136,4.2811,2.9674,4.3368,3.9262,3.8427,4.5347,4.6928,4.8293,4.6954,5.9194,5.606,5.5876,4.2454,3.5632,3.6644,4.2138,4.2181,4.7088,3.6068,3.5143,4.3916,4.1251,4.0882,4.4137,4.5423,3.8577,3.7664,3.929,4.9147,4.9,4.8917,4.8671]
["pos_4943","5′-Deoxy-5′-<WBR>(methylthio)adenosine","metab_4671","-","-",298.09573948,"pos","M+H","C11H15N5O3S",1.4002,0.0029,85.9,"-",-3.6935518605,"-","-","-","-","-","-","-","-","-",5.2051,5.2967,5.0853,4.3906,5.0601,4.516,5.2255,5.5027,5.0371,5.3115,5.5025,5.0906,5.0185,5.3203,5.4308,5.3596,5.4022,5.5576,5.3077,5.5904,5.7276,5.4548,5.4484,5.5117,5.1275,5.1327,5.4602,5.3111,5.5983,5.1315,5.2463,5.2917,5.5296,5.4966,5.5162,5.4898]
["pos_4981","Crotanecine","metab_4704","C10284","-",172.09615416,"pos","M+H","C8H13NO3",1.3595,0.0033,52.6,"-",-3.89008180844,"-","-","-","-","-","-","-","-","-",4.658,4.8325,4.6356,4.309,4.5401,4.3303,4.6623,4.7704,4.5302,4.7143,4.8476,4.4977,4.5608,4.9758,4.9865,4.9913,4.6809,4.7567,4.9371,4.8703,4.9299,4.9887,4.6594,4.9305,4.8354,5.1218,5.0565,4.8695,5.238,5.0076,5.0545,5.0328,4.9675,4.9251,4.9525,4.9342]
["pos_4982","Alpha-Methyltryptamine (AMT)","metab_4705","-","-",175.122362685,"pos","M+H","C11H14N2",1.3595,0.0019,61.9,"-",-3.516087743,"-","-","-","-","-","-","-","-","-",4.5852,4.9379,4.3746,3.943,4.3282,3.7525,4.6245,4.7951,4.4102,4.2859,4.8943,4.117,4.2613,4.9354,4.8432,4.8613,4.5908,4.4365,4.8992,4.5909,4.7474,5.023,4.4891,4.8201,4.4269,5.1358,5.0578,4.6437,5.2091,4.82,4.9566,4.9296,4.8439,4.8235,4.8276,4.8442]
["pos_5073","2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin","metab_4791","C05253","HMDB0012144",322.138587706,"pos","M+CH3OH+H","C9H15N5O6",1.2587,0.0065,"-",50.8,9.90412021379,"-","-","-","-","-","-","Organoheterocyclic compounds","Pteridines and derivatives","Pterins and derivatives",3.9874,4.0142,4.1022,3.4644,4.1575,2.9323,4.1665,4.6234,3.9654,4.0681,4.3936,3.8057,3.7746,3.7785,4.0461,4.0412,4.3011,4.9519,3.9581,4.687,4.4143,3.7165,4.1989,4.5601,3.7561,3.3271,3.9027,4.2009,4.7414,3.8006,4.0894,4.0002,4.2021,4.2593,4.2028,4.256]
["pos_5078","2-Amino-4-ethoxy-3-hydroxybutanoic acid","metab_4796","-","HMDB0032862",146.080668967,"pos","M+H-H2O","C6H13NO4",1.2587,0.0025,"-",61.4,-3.07008521637,"98644-37-2","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.2994,4.344,4.5712,3.8847,4.0328,4.0249,4.5118,4.6032,3.9896,4.476,4.6733,4.1175,4.3329,4.9311,4.8944,4.8846,4.7144,4.7504,5.1225,4.9795,4.4204,5.2243,4.5777,4.8507,4.3716,4.7429,4.7165,4.5855,4.5687,4.5405,4.5798,4.579,4.749,4.7593,4.7336,4.7641]
["pos_5096","Tyrosyl-Glutamate","metab_4813","-","HMDB0029104",311.122561494,"pos","M+H","C14H18N2O6",1.2157,0.005,"-",72.1,-3.87351964003,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",3.9345,4.0718,3.4323,2.9897,3.737,3.762,3.5326,4.3644,4.3633,3.2855,4.4002,3.3298,3.1872,4.3199,4.0662,4.4165,3.2701,4.2588,4.2252,3.7774,4.2341,3.6405,3.4948,4.2464,4.7912,4.8444,4.5979,4.1394,4.4887,4.4669,4.576,4.3848,4.3068,4.3568,4.3014,4.3215]
["pos_5114","Threoninyl-Proline","metab_4830","-","HMDB0029069",199.107057371,"pos","M+H-H2O","C9H16N2O4",1.1954,0.0029,"-",58.5,-3.06037027479,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.7589,5.0239,4.9316,4.3966,4.7189,4.4428,4.8767,5.1134,4.9084,5.0697,5.12,4.7536,4.7736,5.1411,5.1631,5.1613,4.9177,5.0904,5.0931,5.2776,5.145,5.2948,4.9632,5.1623,5.2215,5.1628,5.1073,5.1725,5.1433,5.0669,5.1374,5.0672,5.1537,5.1238,5.1169,5.1203]
["pos_5116","Garcinia lactone dibutyl ester","metab_4831","-","HMDB0040462",366.150743023,"pos","M+ACN+Na","C14H22O7",1.1748,0.005,"-",58.2,-5.22876143869,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Tricarboxylic acids and derivatives",4.0472,4.1079,3.7215,3.5742,4.2939,3.587,3.8778,4.0344,3.8978,4.0575,4.3699,3.7122,3.678,5.0095,4.8558,5.0149,3.9855,4.1836,4.1471,4.3132,4.2211,5.814,4.2752,4.1439,3.7851,4.1132,3.9639,3.8514,4.6438,3.8993,4.1257,4.0848,4.7217,4.7585,4.7578,4.7895]
["pos_5169","(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate","metab_4882","C06326","-",190.106704755,"pos","M+H","C8H15NO4",1.0684,0.0021,52.7,"-",-3.59408339475,"-","-","-","-","-","-","-","-","-",4.7885,4.8719,4.8531,4.2721,4.7124,4.2343,4.8617,4.9023,4.6742,4.7559,4.8711,4.5507,4.8064,5.1789,5.0788,5.2073,4.7854,4.8343,4.9672,4.9962,4.9534,5.0557,4.7326,4.9519,4.8011,5.1688,5.0813,4.846,5.1997,5.0697,5.1084,5.096,5.0693,5.0568,5.0433,5.0441]
["pos_5188","Alanyl-Proline","metab_4901","-","HMDB0028695",228.133341159,"pos","M+ACN+H","C8H14N2O3",1.0266,0.0055,"-",67.7,-4.97950853395,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",3.3872,4.4502,3.5134,3.2362,2.8552,3.0163,3.5277,3.2936,3.6608,3.5688,3.7395,3.6842,3.9099,4.7586,4.4984,4.6488,3.7989,3.43,4.2941,3.8813,4.0862,4.7085,3.2006,3.8019,4.0447,4.418,4.2845,3.8538,3.9517,3.8471,3.8715,4.0634,4.3133,4.2532,4.3061,4.3024]
["pos_5310","Clitocine","metab_5020","-","HMDB0033718",252.071582613,"pos","M+H-2H2O","C9H13N5O6",0.7248,0.0017,"-",55.9,-3.99742040784,"105798-74-1","-","-","-","-","-","Organooxygen compounds","Carbohydrates and carbohydrate conjugates","Glycosyl compounds",4.9067,4.8656,4.6469,3.9968,4.6452,4.1481,4.8628,4.7899,4.5775,4.5558,4.8717,4.3979,4.5665,4.9576,4.8351,4.8373,4.3362,4.4056,4.7224,4.4684,4.6913,4.8873,4.7497,4.591,4.9623,5.3053,5.1426,4.9372,5.3273,5.1283,5.2365,5.1137,4.8805,4.8715,4.8943,4.8841]
["pos_5315","3,4,5-trihydroxy-6-[(oxolan-2-yl)methoxy]oxane-2-carboxylic acid","metab_5025","-","HMDB0126546",261.096987268,"pos","M+H-H2O","C11H18O8",0.7248,0.0081,"-",55.3,0.388293318025,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.7435,5.1021,5.0673,3.4632,4.8575,4.0875,4.938,5.133,4.5012,4.6608,4.617,4.3951,4.2656,5.013,4.9507,4.9209,4.8591,5.3545,5.116,5.2801,4.8877,6.327,4.7451,5.1761,4.9545,4.9608,5.2407,4.9855,5.0446,4.9292,5.1153,4.9148,5.2474,5.3534,5.2561,5.3074]
["pos_5355","Alanyl-Isoleucine","metab_5062","-","HMDB0028690",185.127797718,"pos","M+H-H2O","C9H18N2O3",0.6852,0.0055,"-",61.3,-3.24777252143,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.1157,4.0657,4.2122,3.8197,4.0523,3.8166,4.1494,4.1529,4.1834,4.4612,4.7691,4.5679,4.4775,5.0657,4.9677,4.9956,4.1216,4.1762,4.0949,4.2345,4.0275,4.0335,4.1551,4.035,4.069,4.3016,4.2455,4.1649,4.3371,4.1427,4.159,4.238,4.5207,4.5286,4.527,4.4683]
["pos_5392","Nepsilon-Acetyl-L-lysine","metab_5093","-","-",189.122735183,"pos","M+H","C8H16N2O3",0.6492,0.002,66.1,"-",-3.36829571944,"-","-","-","-","-","-","-","-","-",4.7257,4.7158,4.5253,4.2866,4.5342,4.4322,4.5508,4.5971,4.5514,4.4579,4.9577,4.6463,4.3736,4.5634,4.588,4.5587,4.4649,4.2668,4.4294,4.3472,4.2011,4.4619,4.4602,4.2684,4.6519,4.2868,4.5665,4.7945,4.5436,4.4674,4.4446,4.4908,4.5438,4.566,4.5436,4.5539]
["pos_5395","Glycylprolylhydroxyproline","metab_5096","-","HMDB0002171",286.138595989,"pos","M+H","C12H19N3O5",0.6492,0.0024,"-",50.1,-4.03729865025,"2239-67-0","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.9726,5.2811,5.0733,4.7491,5.0523,4.8346,5.0165,5.2049,5.2154,5.1874,5.2338,5.0797,4.7494,5.0848,5.071,5.0773,5.2279,5.33,5.1977,5.2289,5.3818,5.1892,5.2086,5.2268,4.9737,4.9563,5.0218,4.8863,4.817,4.9003,4.9273,4.838,5.1311,5.148,5.1635,5.136]
["pos_5398","7-Methylguanine","metab_5099","C02242;C04153","HMDB0006040;HMDB0000897",166.071716995,"pos","M+H","C6H7N5O",0.6492,0.0048,61.1,"-",-3.75188539017,"578-76-7","-","-","-","-","-","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",5.8079,5.9874,5.8656,5.5846,5.7653,5.5294,5.8686,5.9931,5.8964,5.953,6.0222,5.7659,5.7472,6.1417,6.1086,6.0415,5.9318,6.0979,6.0094,6.1074,6.1423,6.4051,5.9547,6.1223,5.8612,6.0435,6.0191,5.8116,6.095,5.9161,6.0003,5.9387,6.0103,6.0779,6.0388,6.0789]
["pos_5407","Adenosine 3'-monophosphate","metab_5106","C01367","HMDB0003540",348.067866684,"pos","M+H","C10H14N5O7P",0.6304,0.0064,66.3,"-",-7.18655476356,"-","-","-","map00230","Metabolism","Nucleotide metabolism","Nucleosides, nucleotides, and analogues","Ribonucleoside 3'-phosphates","-",4.5207,4.4247,4.4669,3.6433,4.0872,3.0771,4.0658,4.5842,4.4124,4.5283,3.705,4.2538,4.4586,4.5656,4.3051,4.5452,4.3748,4.0414,4.2767,4.3204,4.1819,3.3586,4.4678,4.0102,5.4082,5.0168,5.4886,4.9674,5.1401,5.177,5.2847,5.1592,4.7196,4.704,4.7799,4.7107]
["pos_5408","Nalpha-Acetyl-L-arginine","metab_5107","-","-",217.128679331,"pos","M+H","C8H16N4O3",0.6304,0.003,71.9,"-",-3.87508596504,"-","-","-","-","-","-","-","-","-",4.8961,4.7227,4.682,4.5732,4.8858,4.8567,4.732,4.891,5.0693,4.8637,4.9594,4.6696,4.6106,4.9259,4.8735,4.8843,4.5649,4.8107,4.9203,4.6068,4.7706,4.9225,4.8817,4.8083,5.1088,4.8853,5.2008,4.9391,4.9478,4.8616,4.8681,4.8206,4.8415,4.8692,4.8631,4.8815]
["pos_5425","Nomega-Acetylhistamine","metab_5122","C05135","HMDB0013253",154.096899162,"pos","M+H","C7H11N3O",0.6126,0.0064,72.5,"-",-3.84907895232,"-","-","-","map00340","Metabolism","Amino acid metabolism","Organic acids and derivatives","Carboxylic acids and derivatives","Carboxylic acid derivatives",4.5663,4.8632,4.2675,5.2561,3.9567,4.5414,5.0148,4.6787,3.8902,4.1674,4.503,4.1898,4.4073,5.4087,5.1958,5.3777,4.0014,4.278,4.4642,4.0129,3.5432,4.4923,4.0848,3.9934,3.814,3.9213,3.6644,3.8538,4.2467,3.828,4.0234,3.9553,4.7363,4.761,4.7753,4.8204]
["pos_5426","2-Amino-5-oxohexanoate","metab_5123","C05825","-",146.080608911,"pos","M+H","C6H11NO3",0.6126,0.0012,53.2,"-",-3.86518422034,"-","-","-","map00310","Metabolism","Amino acid metabolism","-","-","-",4.9467,4.8905,4.923,4.7632,4.8978,4.6183,4.844,4.8963,4.9541,4.9212,4.8562,4.8901,4.9371,5.0028,4.9022,5.0016,4.8989,4.8884,4.9717,4.9737,4.8773,4.8876,4.9669,4.9256,5.6975,5.6198,5.6059,5.5505,5.4308,5.6461,5.6504,5.6603,5.2774,5.2923,5.2764,5.2782]
["pos_5428","1,4-Methylimidazoleacetic acid","metab_5125","-","-",141.065391898,"pos","M+H","C6H8N2O2",0.6126,0.004,55.8,"-",-3.29890352146,"-","-","-","-","-","-","-","-","-",5.3661,5.2746,5.3441,5.4301,5.0411,5.068,5.4021,5.2861,5.1766,5.2745,5.1317,5.1718,5.3305,5.3562,5.2713,5.3669,5.3097,5.2251,5.3137,5.2607,5.085,5.4426,5.3232,5.1143,5.1273,4.9855,5.0167,4.8152,5.0801,4.9787,5.0034,4.9771,5.2089,5.2131,5.2215,5.2616]
["pos_5441","L-Carnitine","metab_5138","C00318","HMDB0000062",162.111793033,"pos","M+H","C7H15NO3",0.5949,0.0162,64.4,"-",-4.20062930094,"541-15-1","-","-","map04976","Organismal Systems","Digestive system","Organic nitrogen compounds","Organonitrogen compounds","Quaternary ammonium salts",4.4383,4.1939,4.3332,4.627,4.6552,4.2762,4.3474,4.3996,4.2555,4.3662,4.4837,4.4427,4.5151,4.129,3.9933,4.1132,4.3163,4.1856,4.1008,4.1138,3.9861,4.3865,4.1209,4.0219,5.1322,4.0539,4.2178,4.0219,4.1555,4.3545,4.3948,4.1036,4.0988,4.2694,4.242,4.2545]
["pos_5445","Taurine","metab_5142","C00245","HMDB0000251",126.021584683,"pos","M+H","C2H7NO3S",0.5949,0.0009,55,"-",-2.84636569755,"107-35-7","-","-","map01100;map00920;map00430;map02010;map00120;map04080","Metabolism;Metabolism;Metabolism;Environmental Information Processing;Metabolism;Environmental Information Processing","Global and overview maps;Energy metabolism;Metabolism of other amino acids;Membrane transport;Lipid metabolism;Signaling molecules and interaction","Organic acids and derivatives","Organic sulfonic acids and derivatives","Organosulfonic acids and derivatives",5.5741,5.4858,5.6957,5.9183,5.4424,5.8822,5.5005,5.4528,5.4617,5.4857,5.1827,5.9422,5.897,5.014,5.0179,5.1517,5.5226,5.2222,5.1896,5.4295,5.0982,4.903,5.535,5.0738,5.865,5.1654,5.2712,5.4968,4.8038,5.3111,5.2239,5.2046,5.2923,5.2987,5.285,5.2894]
["pos_5457","Trigonellinamide","metab_5152","C02918","HMDB0000699",137.070511982,"pos","M+H","C7H8N2O",0.5766,0.0031,68.5,"-",-3.14070169022,"-","-","-","map01100;map04976;map00760","Metabolism;Organismal Systems;Metabolism","Global and overview maps;Digestive system;Metabolism of cofactors and vitamins","Organoheterocyclic compounds","Pyridines and derivatives","Pyridinecarboxylic acids and derivatives",5.9998,5.7377,6.0605,6.1489,5.8802,6.1024,5.8267,5.8087,5.9485,6.2134,5.6291,6.002,6.1712,6.0322,5.9989,6.0054,5.9177,5.7468,5.9549,5.9191,5.8445,5.7444,6.1753,5.897,5.7781,5.8231,5.8594,5.7835,5.6663,5.895,5.8551,5.858,5.9003,5.9112,5.9388,5.8903]
["pos_5553","Balenine","metab_5242","-","HMDB0005769",241.128659216,"pos","M+H","C10H16N4O3",0.5188,0.0047,63.9,"-",-3.57154501037,"331-38-4","-","-","-","-","-","Organic acids and derivatives","Peptidomimetics","Hybrid peptides",4.0208,4.0967,3.9421,4.2221,3.9157,3.5342,3.9297,4.028,4.1058,4.0549,4.0904,3.8318,3.9154,4.6017,4.3301,4.5364,4.1079,3.9299,4.1801,4.1448,4.0637,4.1972,4.0309,4.0451,4.2819,4.0414,3.9479,3.6717,3.8983,4.0176,4.0051,3.8687,4.214,4.1798,4.1861,4.1585]
["pos_5558","D-Pipecolic acid","metab_5247","-","HMDB0005960",130.085902669,"pos","M+H","C6H11NO2",0.5188,0.0037,75.6,"-",-2.72980140973,"1723-00-8","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.8894,4.7517,4.9104,4.8475,4.8673,4.7821,4.8323,4.8815,4.8663,4.8782,5.047,4.9293,4.9321,4.8916,4.8695,4.9403,4.8861,4.704,4.8385,4.9086,4.7764,4.7536,4.8492,4.8275,4.8387,4.7867,4.7933,4.8764,4.8143,4.8375,4.8139,4.8395,4.8768,4.8926,4.8488,4.853]
["neg_2","2-Hydroxy-4-methylbenzaldehyde","metab_5328","-","HMDB0032603",181.049706331,"neg","M+FA-H, 2M+FA-H, M-H, M-H2O-H","C8H8O2",1.5573,0.0027,"-",72.1,-6.80645446202,"698-27-1","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Benzaldehydes",6.1293,6.167,6.0454,6.024,6.1901,5.7446,6.0715,6.1127,6.1231,6.0194,6.2173,5.9562,6.1595,6.0696,6.0746,6.0392,6.2142,6.0624,6.0162,6.191,6.21,6.2371,6.1026,6.1259,6.1042,6.0948,6.2428,5.8635,6.2177,6.1486,6.1465,6.2065,6.1621,6.1305,6.1173,6.1283]
["neg_7","Equol 4'-O-glucuronide","metab_5333","-","HMDB0041731",417.119085709,"neg","M-H, M+Cl, M+Na-2H, 2M-H","C21H22O9",2.9251,0.0026,"-",61.7,-0.0481676194357,"-","-","-","-","-","-","Phenylpropanoids and polyketides","Isoflavonoids","Isoflavonoid O-glycosides",6.2736,6.7559,6.5127,6.1711,6.469,5.6598,6.6101,6.5781,6.0241,6.4391,6.6631,6.5596,6.6825,6.8458,6.7386,6.7916,6.4817,6.7406,6.4874,6.7417,6.7036,3.8799,6.4806,6.6477,6.3302,6.5838,6.4075,6.3399,6.417,6.398,6.4754,6.4054,6.5669,6.6023,6.607,6.6077]
["neg_44","Dihyroxy-1H-indole glucuronide I","metab_5370","-","HMDB0059997",324.072323716,"neg","M-H, 2M-H, M+Na-2H","C14H15NO8",1.4593,0.001,"-",87.7,-0.511549595138,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.0351,6.148,5.617,5.8048,4.522,5.777,5.2324,4.5955,5.759,5.7689,3.4755,5.887,5.844,6.2052,6.0693,6.1361,5.5697,4.0685,6.067,5.7742,5.1928,5.8128,5.7169,5.3879,6.1694,6.1712,6.0811,5.8071,4.1878,6.0925,6.0077,6.011,5.7889,5.7801,5.7958,5.7867]
["neg_45","2-{[hydroxy(2-hydroxy-4-methoxyphenyl)methylidene]amino}acetic acid","metab_5371","-","HMDB0131194",224.055826641,"neg","M-H, 2M-H, M+Cl","C10H11NO5",1.5198,0.0022,"-",70.7,-2.75203293364,"-","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",5.8662,5.8709,5.7134,5.6555,5.8539,5.6089,5.8305,5.8655,5.879,5.8544,5.9187,5.7318,5.6645,5.4983,5.6975,5.5925,5.7988,5.3805,5.757,5.5634,5.5873,5.5988,5.9297,5.6547,5.8433,5.8766,6.0052,5.927,6.0434,5.9886,5.9939,6.0098,5.8048,5.7717,5.776,5.7845]
["neg_55","2-Phenylethanol glucuronide","metab_5381","C03033","HMDB0010350",297.097791363,"neg","M-H, 2M-H, M-H2O-H","C14H18O7",3.2295,0.0016,"-",67.2,-0.62098529581,"-","-","-","map01100;map00040;map04976","Metabolism;Metabolism;Organismal Systems","Global and overview maps;Carbohydrate metabolism;Digestive system","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",6.5318,7.0549,6.7802,6.3437,6.7384,6.0957,6.7914,6.8528,6.4466,6.5274,6.7457,6.7529,6.8223,7.0219,6.916,6.9831,6.8011,6.626,6.6005,7.1189,7.0113,4.3779,6.7417,6.9696,6.6884,7.0094,6.7141,6.6294,6.6906,6.8067,6.805,6.7891,6.8573,6.8558,6.8342,6.8624]
["neg_58","(±)-Enterolactone","metab_5384","-","-",297.112997105,"neg","M-H, M+Cl, M+FA-H","C18H18O4",4.0134,0.0045,96.1,"-",-0.790010870898,"-","-","-","-","-","-","-","-","-",1.7855,2.0614,1.7302,1.8502,2.4204,1.8639,1.7823,1.8054,1.795,1.8244,2.3642,1.8134,1.7898,2.1447,2.1025,2.0057,4.6264,3.6334,1.7528,2.6529,2.435,6.4652,2.5305,2.8887,1.8862,2.3176,2.512,1.8743,1.9374,1.9333,1.9425,1.9543,4.9639,4.9373,4.9151,4.9708]
["neg_93","6-Hydroxy-5-methoxyindole glucuronide","metab_5418","C03033","HMDB0010362",338.087860385,"neg","M-H, 2M-H, M+Na-2H","C15H17NO8",1.7186,0.0017,"-",86.1,-0.824809687884,"77463-72-0","-","-","map01100;map00040;map04976","Metabolism;Metabolism;Organismal Systems","Global and overview maps;Carbohydrate metabolism;Digestive system","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.3646,5.0408,5.2942,4.845,5.5308,4.9256,5.6391,5.4456,5.2527,5.7503,5.2035,5.2377,5.9199,6.2941,6.1817,6.2218,5.1719,5.8023,5.8771,5.3532,5.8338,5.955,5.8131,5.8187,5.367,5.2818,5.4626,5.5818,5.2607,5.2724,5.2529,5.308,5.8532,5.8519,5.8287,5.8456]
["neg_95","Riboflavin (Vitamin B2)","metab_5420","-","-",375.1305507869999,"neg","M-H, M+FA-H, M+Cl","C17H20N4O6",1.861,0.002,81.3,"-",-1.21540256976,"-","-","-","-","-","-","-","-","-",4.3419,5.1872,4.8243,4.613,4.2519,4.4067,4.8106,4.7252,4.549,4.5967,4.778,4.8374,4.9353,5.1361,5.1181,5.1096,4.7444,4.6224,5.1133,5.1097,4.9311,5.3834,4.7003,4.6896,5.1254,5.2176,5.1839,4.9561,5.2091,5.1593,5.1825,5.202,4.9611,4.9336,4.9465,4.9422]
["neg_97","Uric acid","metab_5422","C00366","HMDB0000289",167.019956126,"neg","M-H, M+Na-2H, 2M-H","C5H4N4O3",0.6739,0.0018,59.4,"-",-6.59084411571,"69-93-2","-","-","map01100;map04976;map00230","Metabolism;Organismal Systems;Metabolism","Global and overview maps;Digestive system;Nucleotide metabolism","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",5.0054,5.275,5.0839,5.1774,4.8988,4.7676,5.4547,5.3446,5.3669,5.6441,5.7085,5.4509,5.5031,5.7563,5.7182,5.7063,5.4525,5.7535,5.4614,5.6128,5.7823,6.4113,5.5713,5.6089,5.5184,6.1972,5.6848,5.3697,6.0638,5.6226,5.7893,5.6764,5.72,5.6999,5.7083,5.6914]
["neg_110","2-Hydroxy-2,6,6-trimethylcyclohexanone","metab_5435","-","HMDB0037023",201.11243887,"neg","M-H, M+FA-H, M-H2O-H","C9H16O2",2.3296,0.0008,"-",53.3,-7.21333965494,"7500-42-7","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",5.604,5.7985,5.4892,5.3842,5.5064,5.2022,5.6167,5.6153,5.5511,5.7813,5.742,5.6082,5.5917,5.6494,5.7615,5.6724,5.6728,5.5051,5.6356,5.6352,5.6123,5.7327,5.7408,5.6246,5.5954,5.8387,5.8784,5.6896,5.9611,5.8114,5.8573,5.861,5.7001,5.7087,5.7124,5.7083]
["neg_113","Salicyluric acid","metab_5438","C07588","HMDB0000840",194.045114121,"neg","M-H, 2M-H, M+Na-2H","C9H9NO4",2.3906,0.0026,97,"-",-3.93338155282,"487-54-7","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",4.8126,5.0142,4.8255,4.5796,4.8032,4.4934,4.7547,4.939,4.8494,5.0409,5.1939,4.7629,4.9376,5.2106,5.2703,5.2067,4.8291,4.911,5.0418,4.9717,5.0295,5.0884,4.8552,5.0681,5.8829,6.1702,6.0721,5.9351,6.2238,6.0912,6.1179,6.1252,5.6686,5.6805,5.6617,5.7012]
["neg_114","3,4,5-trihydroxy-6-(3-methoxyphenoxy)oxane-2-carboxylic acid","metab_5439","-","HMDB0135642",299.077062859,"neg","M-H, M+Na-2H, 2M-H","C13H16O8",2.309,0.0022,"-",51.1,-0.593760999211,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.8097,6.1084,6.0765,5.5201,5.5532,5.5674,6.2099,6.1915,6.0659,5.9332,6.4927,5.8114,5.9481,6.3392,6.2935,6.284,5.8678,6.2385,6.3845,6.0038,6.12,3.2879,5.8958,6.2373,5.9099,6.0136,6.0795,5.8668,5.6506,5.8193,5.8747,5.8584,6.0929,6.1296,6.1138,6.1208]
["neg_115","P-Cresol glucuronide","metab_5440","-","HMDB0011686",283.082123944,"neg","M-H, 2M-H, M-H2O-H","C13H16O7",2.4727,0.0012,"-",58.4,-0.712713406534,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",7.7824,7.635,7.7549,7.2425,7.5728,7.4507,7.7419,7.6997,7.8201,7.7632,7.7573,7.6134,7.5182,7.6018,7.6466,7.6258,7.6906,7.8114,7.6804,7.8267,7.7348,5.0907,7.7563,7.7245,7.264,7.4736,7.5617,7.6842,7.4083,7.4825,7.4681,7.5129,7.6287,7.6468,7.6497,7.6324]
["neg_206","3-O-Feruloylquinic acid","metab_5531","C02572","HMDB0030669",367.10484611,"neg","M-H2O-H, M-H","C17H20O9",0.6382,0.0066,"-",53.6,3.86980849295,"62929-69-5","-","-","-","-","-","Organooxygen compounds","Alcohols and polyols","Cyclic alcohols and derivatives",3.7098,4.1887,4.1985,3.3823,4.2585,3.8128,4.0361,4.4998,4.023,4.4981,4.4413,4.0053,4.1155,4.4555,4.6392,4.3813,4.3954,4.3266,4.4325,4.8411,4.7462,4.9496,4.3483,4.9093,4.4529,5.0673,4.6891,4.8591,5.1353,4.9646,5.053,5.0545,4.8484,4.8482,4.9117,4.8254]
["neg_247","Ethyl hydrogen fumarate","metab_5572","-","HMDB0040207;LMFA07010876",189.039597413,"neg","M-H2O-H, M+FA-H","C6H8O4",0.7293,0.0044,"-",64,-9.0509355213,"2459-05-4","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acid esters",5.1374,5.6072,5.044,5.483,5.6095,4.5169,5.3556,5.7153,5.8841,5.8898,5.7257,5.761,5.8098,5.9407,5.8763,5.9598,5.7415,5.9266,5.8023,6.0085,5.8928,6.117,5.9171,5.85,5.5872,6.0151,5.7962,5.6303,5.8061,5.7895,5.7863,5.8187,5.8916,5.896,5.8826,5.8309]
["neg_255","Xanthosine","metab_5580","C01762","HMDB0000299",283.06826285,"neg","M-H, 2M-H","C10H12N4O6",0.9614,0.0021,98.2,"-",-0.509862569875,"146-80-5","-","-","map01100;map00230;map00232","Metabolism;Metabolism;Metabolism","Global and overview maps;Nucleotide metabolism;Biosynthesis of other secondary metabolites","Nucleosides, nucleotides, and analogues","Purine nucleosides","-",4.8817,4.9475,4.7489,4.6154,4.887,4.55,4.904,4.9299,4.9298,4.9187,5.0466,4.7725,4.751,5.2847,5.1696,5.2791,4.9563,5.0154,5.1195,5.0483,5.1056,5.537,4.9505,5.1261,5.0426,5.4226,5.0778,4.9628,5.253,5.0504,5.0941,5.0871,5.1248,5.1318,5.1038,5.1152]
["neg_262","2,8-Dihydroxyquinoline-beta-D-glucuronide","metab_5587","-","HMDB0011658",336.072454143,"neg","M-H, 2M-H","C15H15NO8",1.0264,0.0016,"-",65.4,-0.106404830535,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.1625,5.3714,5.1549,5.0234,5.1271,5.0527,5.2713,5.3136,5.2304,5.4726,5.3607,5.1697,5.3266,5.4319,5.453,5.5069,5.2927,5.5519,5.2706,5.4377,5.5313,2.1209,5.3838,5.4534,5.1983,5.3954,5.111,5.2438,5.1979,5.1331,5.1347,5.151,5.309,5.3277,5.3061,5.3078]
["neg_272","2-Methylguanosine","metab_5597","-","HMDB0005862;HMDB0001107",296.09985703,"neg","M-H, M+Cl","C11H15N5O5",1.071,0.0012,92,"-",-0.62314425292,"2140-77-4","-","-","-","-","-","Nucleosides, nucleotides, and analogues","Purine nucleosides","-",4.9092,5.066,4.9278,4.7253,4.9695,4.6389,4.9897,5.0635,5.0303,5.0617,5.1302,4.9059,4.9029,5.1518,5.1219,5.2208,5.0671,5.1909,5.1274,5.2498,5.2804,4.239,5.0607,5.2424,5.0991,5.3899,5.0591,5.0115,5.1779,5.0543,5.1004,5.0763,5.0787,5.0933,5.0885,5.0932]
["neg_357","3-Indole carboxylic acid glucuronide","metab_5680","-","HMDB0013189",336.072441092,"neg","M-H, 2M-H","C15H15NO8",1.4789,0.003,"-",57,-0.14512256864,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.217,5.173,5.2846,4.796,5.0075,4.6405,5.3478,5.3019,5.1738,5.2043,5.3648,4.8951,5.0588,5.2064,5.243,5.1862,5.2969,5.3588,5.1185,5.5579,5.3911,2.9215,5.1556,5.3456,4.9264,5.0313,5.0582,4.9543,5.1808,5.0486,5.1008,5.0764,5.1516,5.1673,5.1917,5.1835]
["neg_375","Feruloyl C1-glucuronide","metab_5698","-","HMDB0041734",369.082415084,"neg","M-H, 2M-H","C16H18O10",1.5394,0.0023,"-",63.4,-0.824817647798,"-","-","-","-","-","-","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","Hydroxycinnamic acids and derivatives",5.8789,5.9433,5.7564,5.5085,5.974,5.4097,5.965,5.9268,5.7165,5.7658,5.9523,5.5188,5.5465,5.371,5.6405,5.4625,5.8848,5.0124,5.8559,5.503,5.7913,4.8799,5.8524,5.7741,5.8109,6.1996,5.9831,5.8535,6.3439,6.2202,6.24,6.2554,5.8911,5.8706,5.8537,5.8706]
["neg_421","5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol","metab_5744","-","HMDB0040045",222.076546163,"neg","M+K-2H, M+FA-H","C10H11NO2",1.5573,0.003,"-",55.5,-5.85216574057,"-","-","-","-","-","-","Organoheterocyclic compounds","Heteroaromatic compounds","-",4.9717,5.1106,4.9063,4.796,5.0877,4.7563,4.9624,5.0561,5.1321,5.0068,5.1821,4.9202,4.8225,4.961,5.0272,4.991,5.0698,5.0841,5.0926,5.0533,5.0829,5.0505,5.1002,5.0725,4.9782,4.9786,5.0972,5.0502,5.227,5.0601,5.0855,5.1163,5.0557,5.0222,5.0479,5.0629]
["neg_426","6-(1-benzofuran-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid","metab_5749","-","HMDB0129414",355.0669158330001,"neg","M-H2O-H, M+FA-H","C14H14O8",1.7186,0.0047,"-",52.7,9.88546049964,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.581,4.6905,4.3352,4.0609,4.3155,3.9355,4.5385,4.6049,4.4831,4.4574,4.8112,4.171,3.9893,4.1197,4.4776,4.2625,4.5318,3.8342,4.6119,4.2564,4.4631,4.0558,4.4756,4.4652,4.8397,5.2181,4.9313,4.7782,5.3308,5.1379,5.2153,5.1823,4.7514,4.7615,4.7168,4.7082]
["neg_427","Diphenol glucuronide","metab_5750","-","HMDB0059998",285.061398113,"neg","M-H, M+Na-2H","C12H14O8",1.7186,0.0023,"-",74.5,-0.674174733614,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.9927,6.216,6.2485,5.6986,6.2954,5.598,6.1,6.2385,5.7276,6.0058,6.2375,6.0921,6.3568,6.5232,6.4448,6.4632,5.7625,5.8725,6.1965,6.3681,6.4222,3.7987,6.0232,6.3437,6.7464,6.7048,6.4983,6.5074,6.671,6.6778,6.7139,6.6651,6.4702,6.4684,6.434,6.4618]
["neg_443","4-(2-Aminophenyl)-2,4-dioxobutanoic acid","metab_5766","C01252","HMDB0000978",206.045080988,"neg","M-H, 2M-H","C10H9NO4",1.8005,0.0027,"-",62.1,-3.86544185218,"-","-","-","map01100;map00380","Metabolism;Metabolism","Global and overview maps;Amino acid metabolism","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",6.1182,5.9966,5.8637,5.948,6.0895,5.7713,6.048,5.9188,6.1062,6.0426,5.8736,5.9037,5.7471,5.6528,5.8178,5.731,5.9976,5.619,6.0409,6.0337,5.8045,6.0085,6.129,5.8754,6.0572,5.9323,6.048,5.9473,6.2405,6.1615,6.1956,6.17,5.9662,5.9711,5.9365,5.9376]
["neg_473","Indoxyl","metab_5796","C05658","HMDB0004094",178.049923963,"neg","M-H, M+FA-H","C8H7NO",1.9216,0.0016,"-",72.9,-9.40754382807,"480-93-3","-","-","map00380","Metabolism","Amino acid metabolism","Organoheterocyclic compounds","Indoles and derivatives","Hydroxyindoles",7.4122,7.39,7.4745,7.3377,7.3314,7.135,7.3293,7.3938,7.4782,7.4886,7.5121,7.4249,7.4694,7.3426,7.3687,7.3841,7.4357,7.3532,7.4091,7.3496,7.4117,7.4148,7.4389,7.3806,7.4332,7.3064,7.334,7.4612,7.2315,7.3691,7.3325,7.3377,7.394,7.4034,7.4072,7.377]
["neg_481","4-Hydroxy-3-methoxy-cinnamoylglycine","metab_5804","C02564","HMDB0059747",250.071618928,"neg","M-H, 2M-H","C12H13NO5",1.9577,0.0016,"-",63.3,-1.90043121976,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",5.478,5.7296,5.2557,5.4271,5.1601,5.4253,5.5545,5.5978,5.7509,5.6946,5.709,5.4889,5.4717,5.5768,5.6362,5.5732,5.5276,5.0354,5.6348,5.3715,5.4439,5.6873,5.7783,5.4779,5.7543,5.8721,6.0412,5.7616,6.1324,5.9286,5.9873,6.0162,5.7339,5.7248,5.7082,5.7186]
["neg_537","3-[4-hydroxy-3-(sulfooxy)phenyl]-2-oxopropanoic acid","metab_5860","-","HMDB0125450",256.975747249,"neg","M-H2O-H, M-H","C9H8O8S",2.1443,0.0039,"-",53.5,-1.44874232632,"-","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Phenylpyruvic acid derivatives",4.3825,3.9164,4.3459,4.6159,4.4751,4.6165,4.3591,4.0024,4.3824,4.3152,3.8053,4.5969,4.5766,3.8618,3.7608,3.9204,4.092,3.8827,3.7508,3.7705,3.8433,4.4432,4.2173,3.7885,4.8959,5.4575,5.4162,5.1836,5.3219,5.2298,5.3154,5.3216,4.8135,4.7965,4.7984,4.8433]
["neg_545","CMPF","metab_5868","-","HMDB0061112",239.09197176,"neg","M-H, M+Na-2H","C12H16O5",2.2045,0.0022,61.1,"-",-2.18833696712,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",5.3332,5.3803,5.1525,4.8279,5.2301,4.6467,5.236,5.3687,5.2157,5.1641,5.4159,4.8414,4.8012,5.0866,5.1877,5.0713,5.2216,4.8397,5.4286,4.9718,5.1986,5.5153,5.3311,5.2918,5.2496,5.4853,5.521,5.2564,5.714,5.4757,5.5261,5.5541,5.3432,5.3348,5.3169,5.347]
["neg_555","5-Hydroxyindoleacetic acid","metab_5878","C05635","HMDB0000763",190.050218371,"neg","M-H, M+FA-H","C10H9NO3",2.2252,0.0012,85.2,"-",-3.91686326134,"54-16-0","-","-","map01100;map04726;map00380","Metabolism;Organismal Systems;Metabolism","Global and overview maps;Nervous system;Amino acid metabolism","Organoheterocyclic compounds","Indoles and derivatives","Indolyl carboxylic acids and derivatives",5.1923,5.2583,5.0473,4.8664,5.1747,4.6607,5.0477,5.1243,5.0345,5.0712,5.0693,4.9404,4.8982,5.2067,5.2428,5.1985,5.134,4.929,5.2366,5.076,5.1678,5.1579,5.1797,5.1893,5.1573,5.3191,5.2765,5.109,5.4312,5.3153,5.3487,5.3574,5.2007,5.1879,5.1971,5.2043]
["neg_572","Methylnoradrenaline","metab_5895","C17925","HMDB0002832",164.070665128,"neg","M-H2O-H, 2M-H","C9H13NO3",2.309,0.0029,"-",53.9,-5.66407274976,"6539-57-7","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Phenylpropanes",3.4459,3.852,3.3992,2.8,3.4139,2.8478,3.4368,3.7674,3.6081,3.4778,3.7478,2.9301,3.154,3.9613,3.9233,3.7636,3.5804,4.0052,3.9249,3.7411,3.796,4.1201,3.5749,3.8944,4.5547,4.8029,4.5849,4.5838,4.9154,4.6876,4.776,4.7394,4.2193,4.2292,4.2321,4.253]
["neg_611","2,3-Dihydroxybenzoic acid","metab_5933","C00196","HMDB0000397",153.018172515,"neg","M-H2O-H, M-H","C7H6O4",2.4727,0.0023,81.2,"-",-8.05448282873,"303-38-8","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",5.3439,5.5296,5.4025,5.0265,5.3664,4.9449,5.4468,5.4804,5.4114,5.5031,5.6014,5.2187,5.4371,5.5763,5.6173,5.5616,5.454,5.4351,5.516,5.5977,5.6634,5.4473,5.4139,5.62,6.1952,6.309,6.2623,6.1999,6.4352,6.274,6.3278,6.3035,5.9058,5.8954,5.8895,5.8694]
["neg_618","P-Tolyl Sulfate","metab_5940","-","-",187.00611303,"neg","M-H, 2M-H","C7H8O4S",2.4727,0.0013,76,"-",-5.00107075918,"-","-","-","-","-","-","-","-","-",7.2281,7.1166,7.1252,6.3249,6.8251,6.5377,7.0021,7.2281,7.1001,6.8882,7.1983,6.8138,6.7469,7.2622,7.221,7.1965,7.1652,7.5059,7.3354,7.3165,7.0818,7.5114,6.934,7.2634,6.2965,6.9372,6.9531,6.8509,6.6393,6.6898,6.7173,6.7237,7.1813,7.1739,7.1935,7.1985]
["neg_629","Atrolactic acid","metab_5951","C05584","HMDB0000291",165.054658563,"neg","M-H2O-H, M-H","C9H10O3",2.5982,0.0026,68.7,"-",-6.85505594368,"-","-","-","map01100;map00350","Metabolism;Metabolism","Global and overview maps;Amino acid metabolism","Benzenoids","Phenols","Methoxyphenols",5.4243,5.9378,5.3974,5.8595,5.0983,4.9844,5.5016,5.5958,5.1369,4.9008,5.8745,5.3922,6.013,6.2757,6.0987,6.1755,5.1828,5.107,5.3553,5.5061,5.2948,6.152,4.9572,5.323,5.5211,5.0627,5.8877,4.8011,5.898,5.5008,5.5997,5.5806,5.8633,5.8695,5.8347,5.8386]
["neg_692","6-(3-ethenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid","metab_6012","-","HMDB0124987",295.082146134,"neg","M-H, 2M-H","C14H16O7",2.8819,0.0035,"-",53.5,-0.608883441,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.823,5.0319,4.7156,4.6487,4.8778,4.4703,4.9482,4.9678,4.8452,4.8882,5.0476,4.6118,4.57,5.055,5.0508,5.01,4.9977,4.6126,5.1488,4.8751,5.1771,4.3567,5.1082,5.1316,5.3523,5.7525,6.04,4.8675,5.7232,5.6162,5.6854,5.6786,5.3208,5.3524,5.3355,5.3709]
["neg_733","18-Hydroxycortisol","metab_6053","-","LMST02030193;HMDB0000418",423.202357759,"neg","M-H, M+FA-H","C21H30O6",3.0534,0.0101,"-",78.7,-0.687956874667,"86002-90-6","-","-","-","-","-","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",3.8999,4.1958,3.7277,3.724,3.9553,3.5507,4.3373,4.1972,3.6914,4.5409,4.3057,3.8523,3.6586,4.4027,4.4555,4.3855,4.0612,4.2803,4.0221,4.1689,4.2118,5.1415,4.4409,4.131,3.7339,4.0333,3.4409,3.8761,4.0286,3.92,3.8981,3.9506,4.2671,4.3495,4.2373,4.254]
["neg_858","6-(4-ethyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid","metab_6171","-","HMDB0127987",327.108493233,"neg","M-H, M+Na-2H","C15H20O8",3.6594,0.0028,"-",69.6,-0.14608616377,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.8905,5.1502,4.9524,4.4855,4.926,4.2392,4.9849,5.0595,5.0177,5.0856,4.9463,5.0309,4.9683,5.3,5.2901,5.2578,4.9325,5.1568,5.2711,5.044,5.076,1.577,5.0538,5.1683,5.2569,5.5632,5.2463,5.3113,5.3969,5.3854,5.391,5.3615,5.2312,5.2087,5.2317,5.2497]
["neg_946","2-Methoxy-estradiol-17b 3-glucuronide","metab_6251","C11131","HMDB0006765",513.187398794,"neg","M+Cl, M+K-2H","C25H34O9",3.1645,0.0137,"-",51.4,-4.77849361948,"-","-","-","map00140","Metabolism","Lipid metabolism","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroidal glycosides",3.2797,4.9306,2.164,4.6414,2.2659,2.2991,4.4641,4.3549,2.2296,2.2593,4.8112,3.3183,2.2243,4.0343,3.9773,4.0263,2.7572,2.7278,2.5925,2.2224,2.6161,2.2223,2.2393,2.7144,3.7938,4.0337,4.4074,3.6763,4.7814,4.3562,4.4634,4.3823,3.9965,4.111,4.0774,4.1476]
["neg_987","Prostaglandin F2a","metab_6291","C00639","HMDB0001139;LMFA03010002",391.197389467,"neg","M-H, M+K-2H","C20H34O5",4.57,0.0045,"-",73,-0.00785733990686,"551-11-1","Lipids","Eicosanoids","map01100;map00590;map04976;map04921;map04080;map04726;map04072;map04913","Metabolism;Metabolism;Organismal Systems;Organismal Systems;Environmental Information Processing;Organismal Systems;Environmental Information Processing;Organismal Systems","Global and overview maps;Lipid metabolism;Digestive system;Endocrine system;Signaling molecules and interaction;Nervous system;Signal transduction;Endocrine system","Lipids and lipid-like molecules","Fatty Acyls","Eicosanoids",5.0631,5.4066,4.8735,4.6562,4.8713,4.5673,5.2592,5.2359,5.2437,4.6965,5.6464,4.9153,4.7766,5.7035,5.6034,5.6903,4.8867,5.1207,5.4003,5.0043,5.3269,5.2382,4.8309,5.3347,5.0842,5.3996,5.7457,5.168,5.6376,5.3682,5.4019,5.4144,5.4199,5.3905,5.4584,5.4296]
["neg_1043","Deoxycholic acid 3-glucuronide","metab_6345","C03033","HMDB0002596;LMST05010046",567.3173895880001,"neg","M-H, M+Na-2H","C30H48O10",5.1496,0.0034,"-",88.7,-0.143781448503,"72504-58-6","-","-","map01100;map00040;map04976","Metabolism;Metabolism;Organismal Systems","Global and overview maps;Carbohydrate metabolism;Digestive system","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroidal glycosides",4.9836,5.6452,4.736,5.194,4.0024,4.285,5.1056,5.2114,4.7058,5.0314,5.3618,5.065,5.2349,6.0093,5.8553,5.9254,5.0157,4.8635,5.2148,5.3343,4.9089,6.6755,5.3721,5.1031,5.0442,5.2755,5.6082,5.6457,5.0955,5.2082,5.1228,5.2773,5.7659,5.7401,5.7893,5.7873]
["neg_1064","Pregnanediol-3-glucuronide","metab_6364","C03033","LMST05010049;HMDB0010318;HMDB0010352",495.29652399,"neg","M-H, 2M-H","C27H44O8",5.6443,0.0028,"-",91.5,0.366819952893,"-","-","-","map01100;map00040;map04976","Metabolism;Metabolism;Organismal Systems","Global and overview maps;Carbohydrate metabolism;Digestive system","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroidal glycosides",5.7538,5.8991,5.286,5.6677,5.4564,5.4632,5.3472,5.6676,5.8515,5.9523,5.6296,5.8151,5.6472,6.2581,6.2061,6.1925,5.6068,5.4403,5.68,5.392,3.57,6.1177,5.9566,5.2862,3.5375,4.247,3.6937,3.9901,3.6857,4.0342,3.9783,4.0234,5.7466,5.7464,5.7764,5.7816]
["neg_1067","Deoxycholic acid glycine conjugate","metab_6367","C05464","HMDB0000631;LMST05030006",430.295937051,"neg","M-H2O-H, M-H","C26H43NO5",5.9805,0.0097,"-",68.8,-0.768528202827,"360-65-6","-","-","-","-","-","Lipids and lipid-like molecules","Steroids and steroid derivatives","Bile acids, alcohols and derivatives",2.8926,3.2758,2.3233,2.6852,2.2373,3.0082,2.6472,3.1191,3.2829,2.2307,3.6355,2.4557,2.1957,3.4514,3.3795,3.4336,2.7746,2.9812,3.0563,2.8732,2.8615,4.7657,2.8832,2.9261,2.293,2.9861,3.5505,3.0191,3.2143,2.7247,2.9689,2.9432,3.4828,3.575,3.546,3.5545]
["neg_1072","9-Hydroxy-10-O-D-glucuronoside-12Z-octadecenoate","metab_6371","-","HMDB0060121",489.270423803,"neg","M-H, M+FA-H","C24H42O10",5.9353,0.0036,"-",84,-0.198474783565,"-","-","-","-","-","-","Lipids and lipid-like molecules","Saccharolipids","-",4.8869,5.0171,4.0717,4.6487,4.3967,4.3768,4.64,4.7611,4.8288,4.37,4.4879,4.1141,3.5092,4.6923,4.7186,4.708,4.7706,4.2505,5.0084,4.4145,4.4612,4.3068,4.5531,4.749,4.512,4.6336,5.1215,4.6062,4.76,4.5799,4.6136,4.7209,4.6435,4.6607,4.6789,4.6874]
["neg_1114","Hydroxyisonobilin","metab_6413","-","HMDB0034475",361.166628184,"neg","M-H, M+Na-2H","C20H26O6",9.3668,0.0138,"-",80.6,2.66741201381,"-","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Terpene lactones",5.1702,4.8403,5.0773,5.5218,5.3317,5.5341,5.1933,4.9139,5.0628,5.0635,4.8452,5.3603,5.2285,4.6278,4.7178,4.7322,5.1827,4.8369,4.7778,4.9549,4.8878,4.6984,5.1902,4.788,5.424,4.8557,4.9832,5.3928,5.0245,5.2,5.0826,5.1338,5.0311,4.9986,4.9085,4.8606]
["neg_1260","Cappariloside A","metab_6559","-","HMDB0034937",369.084103371,"neg","M+Na-2H, M+Cl","C16H18N2O6",0.6024,0.0041,"-",53.9,-9.45487204014,"229483-41-4","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.5503,5.2769,5.5313,5.8851,5.543,5.5412,5.4564,5.3056,5.6684,5.7014,4.6751,5.7934,5.6919,5.2833,5.1405,5.3962,5.4409,4.7599,5.201,5.1886,5.2386,5.1766,5.7352,5.0722,5.5011,5.1933,5.2357,5.3391,5.0831,5.4425,5.3963,5.4131,5.3899,5.4344,5.3917,5.3742]
["neg_1267","Ribonolactone","metab_6566","C02674","HMDB0001900",193.034571797,"neg","M+Cl, M+FA-H","C5H8O5",0.6202,0.0025,"-",54.1,3.95250470586,"5336-08-3","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.378,5.2447,5.3748,5.4751,5.4582,5.4655,5.3983,5.4196,5.256,5.4079,5.2668,5.4262,5.4162,5.3064,5.2229,5.3192,5.4621,5.3187,5.1355,5.3429,5.3027,5.2084,5.4059,5.1813,5.424,5.281,5.2695,5.3625,5.4125,5.2565,5.3295,5.2536,5.3584,5.3531,5.3238,5.3461]
["neg_1308","1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose","metab_6607","-","HMDB0034879",307.151018495,"neg","M-H, M+Na-2H","C12H24N2O7",0.5207,0.0132,"-",66.5,-0.182339796008,"21291-40-7","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.1349,4.5518,4.3434,4.8038,4.0734,4.0948,4.2746,4.3376,4.2376,4.2612,4.4068,4.5267,4.8087,5.0527,4.8595,5.01,4.2625,3.9886,4.3633,4.4764,4.2896,4.9561,4.1114,4.2532,4.6942,4.7883,4.4958,4.2617,4.5753,4.7883,4.765,4.6988,4.7883,4.75,4.7641,4.6264]
["neg_1564","L-Histidine","metab_6852","C00135","HMDB0000177",154.061081507,"neg","M-H","C6H9N3O2",0.6024,0.0117,70.1,"-",-7.2135613915,"71-00-1","Peptides","Amino acids","map01100;map00340;map02010;map04974;map01230;map00970;map05230;map00410","Metabolism;Metabolism;Environmental Information Processing;Organismal Systems;Metabolism;Genetic Information Processing;Human Diseases;Metabolism","Global and overview maps;Amino acid metabolism;Membrane transport;Digestive system;Global and overview maps;Translation;Cancers: Overview;Metabolism of other amino acids","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",3.324,3.4198,3.3378,3.7849,3.2405,3.6748,3.3461,3.5279,3.7111,3.6841,3.5231,3.9504,3.6709,3.8821,3.625,3.7781,3.5208,3.5241,3.5879,3.5503,3.723,3.633,3.8178,3.8167,3.4729,4.0972,3.6158,3.4088,3.4525,3.5285,3.5147,3.5062,3.5526,3.5061,3.5643,3.4603]
["neg_1591","Trans-o-Coumaric acid 2-glucoside","metab_6876","-","HMDB0033581",307.083981101,"neg","M-H2O-H","C15H18O8",0.6382,0.0057,"-",79.2,5.0741681396,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.3442,4.4374,4.4416,3.9828,4.6662,3.6355,4.4454,4.5613,4.4161,4.545,4.756,4.2121,4.5073,4.8969,4.8944,4.8479,4.5119,4.4419,4.6083,4.7269,4.7788,5.5911,4.3603,4.8519,4.9845,5.3929,4.836,5.0696,5.4582,5.363,5.3295,5.3763,5.1041,5.0369,5.1016,5.0583]
["neg_1859","N4-Acetylcytidine","metab_7129","-","HMDB0005923",284.088694527,"neg","M-H","C11H15N3O6",1.1814,0.0014,"-",62.5,-0.40075709303,"3768-18-1","-","-","-","-","-","Nucleosides, nucleotides, and analogues","Pyrimidine nucleosides","-",4.3866,4.5222,4.4048,4.1238,4.4248,4.0377,4.4231,4.4896,4.5009,4.4861,4.5377,4.3852,4.41,4.7228,4.5814,4.7251,4.64,4.5893,4.6593,4.7181,4.7714,3.0714,4.514,4.7156,4.5896,4.858,4.6237,4.5792,4.6402,4.5841,4.6564,4.677,4.5964,4.5841,4.5977,4.5843]
["neg_1898","O-methoxycatechol-O-sulphate","metab_7164","-","HMDB0060013",203.001245611,"neg","M-H","C7H8O5S",1.2461,0.0023,"-",53.3,-3.54058223402,"-","-","-","-","-","-","Organic acids and derivatives","Organic sulfuric acids and derivatives","Arylsulfates",5.2645,5.0546,4.7894,4.4846,4.6512,4.4815,4.8222,5.2109,5.0918,4.9437,5.3861,4.5936,4.3611,5.3852,5.3828,5.3356,5.3819,5.6058,5.505,5.0869,5.2802,5.9443,5.0612,5.384,4.6881,5.2305,5.1173,5.2285,5.1055,5.0387,5.0527,5.0815,5.3615,5.3356,5.3348,5.3295]
["neg_1946","6-(2,4-dihydroxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid","metab_7210","-","HMDB0126446",329.051454691,"neg","M-H","C13H14O10",1.3109,0.0058,"-",75.3,0.104461889187,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",3.6382,3.695,3.4728,3.111,3.5416,2.6115,3.6363,3.529,3.8108,3.6937,4.1078,3.4024,3.5326,3.6668,3.7612,3.6922,3.4576,3.2602,3.7384,3.5015,3.638,3.3922,3.513,3.5895,4.2276,4.5952,4.492,4.2697,4.7706,4.5399,4.5674,4.532,4.1107,4.1073,4.0554,4.0714]
["neg_1981","Glutaric acid","metab_7243","C00489","HMDB0000661",131.033721271,"neg","M-H","C5H8O4",1.3528,0.0014,76.6,"-",-9.55021485694,"110-94-1","Organic acids","Carboxylic acids","map00310;map00071","Metabolism;Metabolism","Amino acid metabolism;Lipid metabolism","Organic acids and derivatives","Carboxylic acids and derivatives","Dicarboxylic acids and derivatives",4.9484,5.0059,4.9404,4.8269,5.0059,4.7853,4.9892,5.0135,4.9282,4.9461,5.1411,4.8892,4.9223,5.0269,5.0791,5.0164,4.9227,4.9238,5.0294,5.0816,5.1841,5.2084,4.9156,5.1312,5.0466,5.2955,5.0795,5.0104,5.3291,5.2074,5.2251,5.2166,5.0868,5.0881,5.0797,5.0705]
["neg_1983","6-Hydroxymelatonin glucuronide","metab_7245","-","HMDB0060786",461.093658486,"neg","M+K-2H","C19H24N2O9",1.3528,0.0019,"-",81,-7.37263478824,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.7643,5.081,5.0116,4.3729,5.0854,4.3663,4.8673,5.0183,4.5699,4.8833,5.0637,4.9148,5.0649,5.0744,5.1074,5.0766,4.6124,4.6442,4.8512,5.1636,5.1925,5.197,4.7498,5.1235,5.1668,5.296,5.0273,4.9885,5.2884,5.2194,5.2158,5.2017,5.0526,5.0758,5.058,5.0523]
["neg_1997","3,4,5-trihydroxy-6-(3-hydroxybenzoyloxy)oxane-2-carboxylic acid","metab_7259","-","HMDB0124995",313.056461906,"neg","M-H","C13H14O9",1.3749,0.0007,"-",68.6,-0.139101547309,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.874,5.0517,4.7374,4.8823,4.7945,4.8296,4.9946,5.1017,5.2195,5.0435,5.2137,4.785,4.6514,4.8557,5.0212,4.9038,5.1518,5.1827,5.0519,4.9095,5.0655,4.4652,5.0729,5.0652,5.0979,5.2862,5.276,5.07,5.4169,5.2514,5.2914,5.2575,5.0629,5.067,5.0685,5.0735]
["neg_2063","1-Hexanol arabinosylglucoside","metab_7315","-","HMDB0031689",417.17638525,"neg","M+Na-2H","C17H32O10",1.4593,0.0059,"-",79.1,5.47756305385,"124044-06-0","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl glycosides",4.2168,4.4171,4.4433,4.0522,4.4901,3.8594,4.4934,4.4694,4.3398,4.4285,4.6423,4.3486,4.4357,4.6464,4.6393,4.6076,4.4628,4.5985,4.4701,4.5434,4.725,4.6684,4.3664,4.658,4.4556,4.6072,4.6276,4.4795,4.714,4.6096,4.6584,4.5795,4.5307,4.5479,4.6013,4.5449]
["neg_2152","Gentisic acid","metab_7395","C00628","HMDB0000152",153.018224935,"neg","M-H","C7H6O4",1.5573,0.0081,77.6,"-",-7.1890413435,"490-79-9","-","-","map01100;map00350","Metabolism;Metabolism","Global and overview maps;Amino acid metabolism","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",3.8771,3.8634,3.7746,3.9425,3.7787,3.8786,3.7492,3.8285,3.7625,3.7977,3.8082,3.8509,3.7612,3.9293,3.9295,3.9013,3.8973,3.7917,3.9107,3.8376,3.8675,4.048,3.7652,3.8872,4.1804,4.6724,4.4461,4.279,4.5981,4.4773,4.5512,4.5358,4.1914,4.1232,4.1453,4.1009]
["neg_2232","3,4,5-trihydroxy-6-[(3-hydroxybutanoyl)oxy]oxane-2-carboxylic acid","metab_7468","-","HMDB0130130",301.056317131,"neg","M+Na-2H","C10H16O9",1.6571,0.011,"-",67.8,7.91640367856,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",2.719,3.6299,2.6628,3.2529,2.7651,2.7984,3.2845,3.1323,3.2036,2.9086,2.7368,2.9018,2.8912,3.9674,3.8053,3.9325,2.755,2.6249,3.3727,3.2798,3.4574,2.7213,2.8922,3.4025,4.0388,3.9602,4.3351,3.8921,3.752,4.1132,4.107,4.1108,3.7795,3.7722,3.701,3.8147]
["neg_2244","5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 3-O-glucuronide","metab_7479","-","HMDB0041693",429.103523474,"neg","M+FA-H","C17H20O10",1.6781,0.0036,"-",69.4,-0.849330582037,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.4002,5.4854,4.8975,4.7723,5.2205,4.8012,5.3405,5.3177,5.3189,5.3052,5.3653,4.9679,4.4443,4.8535,5.1635,4.9073,5.3062,4.6667,5.4757,4.764,5.2672,3.6534,5.3374,5.3241,5.2023,5.4626,5.4061,5.1989,5.5474,5.3597,5.457,5.4112,5.2361,5.241,5.1987,5.2479]
["neg_2294","Suberylglycine","metab_7520","-","HMDB0000953",252.087394103,"neg","M+Na-2H","C10H17NO5",1.7398,0.0033,"-",60.4,8.88593933313,"60317-54-6","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.6665,4.7232,4.4142,4.4458,4.3375,4.3544,4.6017,4.6701,4.7515,4.6535,4.8503,4.4268,4.6942,4.9891,4.9123,4.9497,4.6143,4.4597,4.7064,4.5693,4.4845,5.0134,4.6944,4.533,4.8771,4.8957,5.2766,4.6382,5.3108,5.0313,5.1153,5.1143,4.8799,4.8356,4.8557,4.85]
["neg_2295","Dhurrin","metab_7521","C05143","HMDB0060471",356.098584436,"neg","M+FA-H","C14H17NO7",1.7398,0.003,"-",56.5,-0.386760455846,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.1823,4.434,4.4014,4.0665,3.9459,3.6022,4.4572,4.4284,4.4304,4.4774,4.9557,4.6412,5.0304,5.2217,5.0569,5.0953,3.7628,4.5456,4.2917,4.6431,4.7299,3.0389,4.2756,4.6307,5.4529,5.2855,5.5059,5.041,5.7214,5.4303,5.5426,5.4606,5.0778,5.0818,5.0834,5.0465]
["neg_2299","4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide","metab_7525","-","HMDB0059971",401.108829472,"neg","M-H","C17H22O11",1.7398,0.0041,"-",57.9,-0.262653226179,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.0962,4.2755,3.8728,3.8895,3.8735,3.5669,4.1521,4.0758,3.9913,3.967,4.4604,3.956,4.269,4.625,4.5469,4.6079,3.9458,2.9049,4.0884,3.8209,3.9332,4.5619,3.8959,3.8574,4.3279,4.2842,4.8042,3.7636,5.0294,4.6687,4.7398,4.7404,4.3682,4.4109,4.4006,4.3741]
["neg_2309","8-Hydroxy-5,6-octadienoic acid","metab_7535","-","LMFA01031076;HMDB0031101",201.07602192,"neg","M+FA-H","C8H12O3",1.7596,0.0048,"-",50.6,-5.28703777765,"-","-","-","-","-","-","Organic acids and derivatives","Hydroxy acids and derivatives","Medium-chain hydroxy acids and derivatives",3.7068,3.7115,3.4324,3.7707,3.73,3.6701,3.6916,3.6016,3.5872,3.7152,3.6249,3.6148,3.6198,3.6119,3.6321,3.6429,3.5409,3.5777,3.6633,3.5012,3.7254,4.2609,3.4313,3.7457,3.8784,4.2454,3.9659,4.1286,4.2799,4.1968,4.1999,4.195,3.9495,3.9077,3.9158,3.9494]
["neg_2321","Gamma-Glutamylphenylalanine","metab_7545","-","HMDB0000594",293.114445087,"neg","M-H","C14H18N2O5",1.7806,0.0019,"-",82.1,0.509430491113,"7432-24-8","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.4897,4.3521,3.7725,4.0948,4.4645,4.5355,3.9931,4.5242,4.7646,4.0062,4.5965,4.1201,3.9328,4.5655,4.389,4.5216,4.0687,4.3499,4.4221,4.2405,4.2795,4.5698,3.843,4.374,5.2954,4.5769,4.7365,4.4547,4.8724,4.7932,4.8814,4.6758,4.5016,4.5185,4.5107,4.4967]
["neg_2332","Phenyl glucuronide","metab_7554","-","HMDB0060014",269.066519665,"neg","M-H","C12H14O7",1.8005,0.0029,54.6,"-",-0.580170609544,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.4747,5.4742,5.4961,5.2461,5.7606,5.3738,5.6467,5.5593,5.1552,5.3634,5.4445,5.4352,5.5503,5.7707,5.6516,5.7347,5.2184,5.3344,5.5735,5.5107,5.8547,3.0499,5.6282,5.7454,6.4481,6.2608,6.1559,5.9764,6.3587,6.3064,6.3537,6.2688,5.9219,5.9303,5.8902,5.8949]
["neg_2427","Isovalerylglucuronide","metab_7643","-","HMDB0002091",299.076976165,"neg","M+Na-2H","C11H18O8",1.9398,0.0052,"-",67.6,7.6979861468,"88070-93-3","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.6014,4.7854,4.9131,4.5187,4.8637,4.221,4.8644,4.9056,4.5849,4.8852,5.0523,4.7912,5.0174,5.6452,5.4915,5.5497,4.532,4.7544,4.9224,5.0119,5.2626,3.4711,4.7363,5.1584,5.5989,5.4973,5.5128,5.2015,5.4424,5.4222,5.4875,5.419,5.3211,5.3452,5.2721,5.2926]
["neg_2434","3-Methyladipic acid","metab_7650","-","HMDB0000555",159.065120529,"neg","M-H","C7H12O4",1.9577,0.0022,74.5,"-",-7.25855191333,"3058-01-3","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",5.0179,5.0449,4.9752,4.7098,4.9394,4.7351,4.8986,5.0046,4.9426,5.0363,4.9438,4.9427,5.0312,5.0134,5.0244,5.0327,4.9444,4.9187,4.9725,5.0587,4.9589,5.1941,4.9686,4.9732,4.9329,4.9441,4.9524,4.9208,5.09,4.9674,4.9982,4.9985,5.0235,5.0293,5.0067,5.0027]
["neg_2437","(5-ethyl-2-hydroxyphenyl)oxidanesulfonic acid","metab_7653","-","HMDB0124986",217.016684357,"neg","M-H","C8H10O5S",1.9577,0.0066,"-",57.2,-4.28221710922,"-","-","-","-","-","-","Organic acids and derivatives","Organic sulfuric acids and derivatives","Arylsulfates",4.3383,4.5586,4.3554,3.5108,4.1247,3.2226,4.279,4.6017,4.2736,4.277,4.5552,3.8437,4.0968,4.558,4.616,4.5937,4.5423,4.262,4.5819,4.3639,4.4742,4.5239,4.5088,4.5014,4.2025,4.559,4.6057,4.3798,4.5475,4.3977,4.5057,4.4644,4.5074,4.4749,4.4673,4.5426]
["neg_2448","Propofol glucuronide","metab_7662","-","HMDB0060933",399.165726633,"neg","M+FA-H","C18H26O7",1.979,0.0042,"-",60.5,-0.930090400562,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.1153,5.3479,5.1333,4.9377,5.261,4.8082,5.2171,5.3408,5.2875,5.2976,5.5176,5.1399,5.2555,5.6189,5.5557,5.5502,5.071,5.0186,5.3049,5.2402,5.3458,5.5961,5.1784,5.2986,5.7852,5.9282,5.9487,5.7152,5.9995,5.8738,5.9182,5.9001,5.5788,5.6256,5.6215,5.642]
["neg_2476","Solerol","metab_7687","-","HMDB0002173",127.038769122,"neg","M-H2O-H","C6H10O4",2.0197,0.007,"-",61.5,-8.89069849477,"27610-27-1","-","-","-","-","-","Organoheterocyclic compounds","Lactones","-",3.4597,3.0016,2.9686,3.4167,3.6667,3.3284,3.2282,4.2182,4.2318,4.3604,4.3388,4.1132,4.4655,4.1795,4.1209,4.1732,3.6187,4.0547,4.0968,4.1817,4.0858,3.0889,4.1162,4.0997,3.3253,4.3335,4.281,3.6217,4.3686,3.8046,4.4157,4.2072,4.1049,4.0659,4.0246,4.0652]
["neg_2494","3,4,5-trihydroxy-6-[4-(3-hydroxybutyl)-2-methoxyphenoxy]oxane-2-carboxylic acid","metab_7703","-","HMDB0135716",371.134439997,"neg","M-H","C17H24O9",2.0629,0.0026,"-",90.4,-0.848913143885,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.5683,4.791,4.5013,4.112,4.4972,4.1117,4.5326,4.6723,4.8424,4.9633,4.9131,4.616,4.4494,4.774,4.9306,4.7638,4.6224,4.1624,4.7524,4.4863,4.5648,4.6123,4.775,4.594,5.3484,5.5264,5.5693,5.3993,5.687,5.5105,5.573,5.5736,5.1013,5.1234,5.1172,5.1389]
["neg_2563","D-Linalool 3-(6''-malonylglucoside)","metab_7762","-","HMDB0040729",401.181424957,"neg","M-H","C19H30O9",2.1251,0.0035,"-",75.2,-0.699046302555,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl glycosides",5.1015,5.2905,5.1576,4.9468,5.2835,4.8126,5.2381,5.3277,5.2474,5.242,5.5764,5.1864,5.3309,5.7015,5.6184,5.6387,5.1048,5.1516,5.3147,5.2753,5.4184,5.635,5.1384,5.3633,5.9076,6.0651,6.0946,5.8532,6.1564,6.0031,6.0683,6.0602,5.6934,5.7414,5.7438,5.7325]
["neg_2581","N-Phenylacetylaspartic acid","metab_7779","-","HMDB0029355",250.071633995,"neg","M-H","C12H13NO5",2.1443,0.0027,"-",50.1,-1.84042567361,"2752-32-1","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",5.4176,5.3604,5.2099,4.5288,5.2318,4.5657,5.38,5.3897,5.3835,5.2161,5.6149,5.0601,5.0562,5.313,5.3606,5.3584,5.0581,4.7603,5.3232,4.9271,5.1312,5.4305,5.2518,5.1941,5.537,5.745,5.7312,5.6447,5.9455,5.7204,5.7604,5.7642,5.4953,5.5063,5.4756,5.5162]
["neg_2604","{[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]oxy}sulfonic acid","metab_7801","-","HMDB0135696",269.012375893,"neg","M-H2O-H","C11H12O7S",2.1855,0.0025,"-",63.5,-0.544070429463,"-","-","-","-","-","-","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","Hydroxycinnamic acids and derivatives",4.673,5.1633,4.8422,3.3178,4.6041,3.3317,4.1894,5.0309,4.1089,4.8889,5.2302,4.2716,4.6366,5.0407,5.1483,4.9934,5.0126,5.3952,5.1374,5.2595,4.8122,4.8189,4.7879,5.0621,4.5463,4.6924,4.5876,4.9328,5.6434,4.7133,4.8486,4.8563,4.9587,4.9689,4.956,4.9874]
["neg_2668","2-(2-Phenylacetoxy)propionylglycine","metab_7855","-","HMDB0059732",264.087517017,"neg","M-H","C13H15NO5",2.2672,0.0011,"-",74.6,-0.864348399958,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.6877,5.0806,4.9612,4.202,4.492,4.5368,5.0872,5.1234,4.7633,4.7765,4.9913,4.6177,4.8141,5.3058,5.1985,5.2161,4.993,5.1442,5.2768,5.1238,5.1914,5.7922,4.7634,5.2297,4.8251,5.1703,5.1336,5.3393,4.8997,5.0867,5.0685,5.1094,5.2105,5.2011,5.2038,5.1948]
["neg_2871","Suberic acid","metab_8038","C08278","LMFA01170001;HMDB0000893",173.0809366,"neg","M-H","C8H14O4",2.5982,0.0037,72.4,"-",-5.72060406337,"505-48-6","Organic acids","Carboxylic acids","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",5.1919,5.2773,5.0516,5.0037,5.2305,5.0203,5.0996,5.1747,5.2495,5.347,5.3766,5.2109,5.145,5.1969,5.308,5.2084,5.0935,5.0795,5.2194,5.1416,5.3996,5.4051,5.2011,5.3068,5.2587,5.5317,5.499,5.2903,5.6306,5.4996,5.5404,5.5161,5.3476,5.3702,5.3238,5.3211]
["neg_2874","N1-(5-Phospho-a-D-ribosyl)-5,6-dimethylbenzimidazole","metab_8041","C04778","HMDB0003882",393.064969764,"neg","M+Cl","C14H19N2O7P",2.5982,0.006,"-",55.4,7.20728357411,"-","-","-","map01100;map00860","Metabolism;Metabolism","Global and overview maps;Metabolism of cofactors and vitamins","Nucleosides, nucleotides, and analogues","Benzimidazole ribonucleosides and ribonucleotides","-",4.1134,4.3546,3.9647,2.9709,3.6072,2.9848,3.6977,4.3045,4.1911,4.3246,4.3736,3.605,3.8559,4.647,4.6555,4.5941,4.198,4.7085,4.5233,4.4121,4.4385,4.5541,4.2029,4.4854,3.8325,4.425,4.4676,4.3252,4.3652,4.1944,4.299,4.2718,4.3911,4.4296,4.4217,4.4654]
["neg_2899","Octanoylglucuronide","metab_8062","C03033","HMDB0010347",341.123951762,"neg","M+Na-2H","C14H24O8",2.6409,0.0057,"-",64.7,6.76631407844,"99910-55-1","-","-","map01100;map00040;map04976","Metabolism;Metabolism;Organismal Systems","Global and overview maps;Carbohydrate metabolism;Digestive system","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",3.9688,4.4219,3.9559,4.1362,4.5171,2.6368,3.8222,4.0596,4.1489,4.4107,4.6878,4.2,4.6182,4.7763,4.6949,4.6352,3.6094,4.0981,4.2214,4.3279,4.3589,4.5031,4.3199,4.2754,4.6085,4.3804,4.4543,4.2729,4.6201,4.4183,4.5047,4.4818,4.4677,4.4438,4.5092,4.4967]
["neg_2919","Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate","metab_8082","-","HMDB0035822",345.155352955,"neg","M-H","C16H26O8",2.6848,0.0025,"-",53.5,-0.399821499192,"191548-38-6","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",3.8632,4.3349,3.9826,3.556,3.9734,3.3911,4.0902,4.2733,4.3943,4.4215,4.4372,3.8586,3.865,4.6321,4.6395,4.5426,4.2948,4.1648,4.4522,4.0992,4.4179,4.1759,4.4315,4.3763,5.3176,5.5069,5.4972,5.3071,5.5931,5.4408,5.4932,5.4772,4.9605,4.9859,4.9846,4.9944]
["neg_2936","N-formylanthranilic acid","metab_8098","-","-",164.034293981,"neg","M-H","C8H7NO3",2.7066,0.0019,84.9,"-",-6.19642993766,"-","-","-","-","-","-","-","-","-",4.5502,4.6978,4.6098,4.3659,4.6106,4.4412,4.4755,4.5746,4.3473,4.3404,4.3521,4.3182,4.2937,4.5225,4.4822,4.4525,4.5025,4.7595,4.6687,4.7886,4.3707,4.9231,4.3756,4.602,4.7441,4.6633,4.6817,4.8207,4.6699,4.6581,4.6829,4.6572,4.6309,4.6193,4.6439,4.6346]
["neg_2976","N-(1-Deoxy-1-fructosyl)valine","metab_8130","-","HMDB0037844",557.260280961,"neg","2M-H","C11H21NO7",2.751,0.0031,"-",82.6,7.0815346516,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.4437,4.6743,4.1675,4.3014,4.3713,3.8002,4.7055,4.5554,4.1379,4.7873,4.4977,4.3287,4.0288,4.6927,4.7474,4.6153,4.4826,4.7423,4.6462,4.4639,4.5776,5.2228,4.6825,4.5968,4.1578,4.3215,3.9917,4.2173,4.5596,4.3131,4.3926,4.3641,4.5933,4.6154,4.6337,4.6186]
["neg_2997","Hexyl glucoside","metab_8148","-","HMDB0031688",263.149914959,"neg","M-H","C12H24O6",2.7732,0.0041,"-",52.8,-0.367569238971,"59080-45-4","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl glycosides",4.0334,4.1856,3.8911,3.5524,3.9879,3.3847,3.9599,4.0981,3.9541,4.0366,4.2478,3.8573,3.9264,4.1029,4.1603,4.0571,3.9668,3.6518,4.0388,3.9575,4.0513,4.127,3.9199,3.9829,4.2208,4.4824,4.3801,4.2166,4.5437,4.3679,4.4428,4.402,4.1822,4.2038,4.1594,4.1661]
["neg_3025","(5-ethenyl-2-hydroxyphenyl)oxidanesulfonic acid","metab_8175","-","HMDB0124978",215.001372801,"neg","M-H","C8H8O5S",2.8172,0.0042,"-",57.9,-2.75507572455,"-","-","-","-","-","-","Organic acids and derivatives","Organic sulfuric acids and derivatives","Arylsulfates",3.2534,3.9967,3.1359,2.8288,2.992,2.8427,3.3131,3.7835,2.7728,3.3501,3.7268,2.9423,2.9348,4.0813,4.1411,3.9703,3.4429,3.87,4.1045,3.841,4.1612,4.5197,3.384,4.1853,3.8479,4.4334,4.3351,3.5729,4.6187,4.1027,4.3615,4.2178,4.0481,4.0225,4.0457,4.0701]
["neg_3044","Ketoprofen glucuronide","metab_8194","-","HMDB0010334",475.124498772,"neg","M+FA-H","C22H22O9",2.8393,0.0049,"-",53.1,-0.200822794569,"76690-94-3","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Benzophenones",4.9959,5.1107,4.7144,4.3275,5.0314,4.2849,4.4842,4.8635,4.8072,4.7261,4.9317,4.7004,4.6981,4.8398,4.906,4.7961,4.9048,4.9506,4.8749,4.8453,4.7986,5.1565,4.8062,4.8648,4.2193,4.6507,4.7626,4.4349,4.4438,4.4692,4.4699,4.5371,4.7783,4.8372,4.7833,4.7898]
["neg_3140","5-(2-Methylpropyl)tetrahydro-2-oxo-3-furancarboxylic acid","metab_8284","-","HMDB0030988",185.081092188,"neg","M-H","C9H14O4",2.9682,0.0032,"-",61.1,-4.51561402024,"-","-","-","-","-","-","Organoheterocyclic compounds","Lactones","Gamma butyrolactones",4.6192,4.6072,4.4692,4.5331,4.6776,4.5574,4.4682,4.5733,4.4976,4.5674,4.5803,4.556,4.5409,4.5627,4.5924,4.5751,4.4555,4.7047,4.518,4.6255,4.7698,4.7846,4.5128,4.6765,4.8373,5.0451,4.9913,4.8123,5.1505,4.9812,5.0079,5.009,4.7698,4.7633,4.7326,4.7415]
["neg_3163","5beta-1,3,7(11)-Eudesmatrien-8-one","metab_8306","-","HMDB0035965",237.123971956,"neg","M+Na-2H","C15H20O",2.9893,0.0057,"-",63.9,-9.76688149702,"120216-95-7","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Sesquiterpenoids",5.0815,5.2235,5.1869,4.7778,5.3009,4.6602,5.2378,5.295,4.735,5.0349,5.2972,4.9891,5.0542,5.224,5.1803,5.1384,5.2849,5.4323,5.342,5.3335,5.4597,5.4363,5.2729,5.2024,4.9732,5.3354,5.241,4.9723,5.3397,4.9936,5.0825,5.0944,5.0755,5.0543,4.9976,5.0385]
["neg_3233","3-hydroxyundecanoic acid","metab_8367","-","HMDB0061654",247.154740629,"neg","M+FA-H","C11H22O3",3.0977,0.0043,"-",51.7,-1.76499218972,"-","-","-","-","-","-","Organic acids and derivatives","Hydroxy acids and derivatives","Medium-chain hydroxy acids and derivatives",4.4175,4.6256,4.1637,3.9006,4.3881,3.9541,4.4177,4.487,4.8482,4.9175,5.0367,4.7412,4.6366,4.6428,4.8396,4.7046,4.4461,4.0254,4.527,4.222,4.4374,4.5053,4.5099,4.4463,4.3696,4.6359,4.6802,4.2283,4.7451,4.5614,4.5539,4.5637,4.5671,4.6016,4.6127,4.6174]
["neg_3275","Glucosamine 6-phosphate","metab_8407","C00352","HMDB0001254",294.015000332,"neg","M+Cl","C6H14NO8P",3.1645,0.009,"-",80.2,-0.401504276316,"3616-42-0","-","-","map01100;map00520;map00250;map04931","Metabolism;Metabolism;Metabolism;Human Diseases","Global and overview maps;Carbohydrate metabolism;Amino acid metabolism;Endocrine and metabolic diseases","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.6049,3.6602,4.4364,4.1877,4.7138,5.0509,4.3411,3.7168,4.2489,4.4112,3.4689,4.5073,4.5918,1.9448,3.1807,1.9725,4.08,3.0241,2.5443,3.5776,3.638,1.951,3.7954,3.0527,4.4225,2.0136,2.4878,3.9672,3.5606,3.5182,3.3044,3.2521,3.6352,3.6866,3.649,3.7196]
["neg_3326","Androsterone sulfate","metab_8454","-","HMDB0002759",415.1795706,"neg","M+FA-H","C19H30O5S",3.2295,0.0044,"-",53.5,-0.0738276381711,"2479-86-9","-","-","-","-","-","Lipids and lipid-like molecules","Steroids and steroid derivatives","Sulfated steroids",4.3048,4.722,4.4338,3.641,4.1965,3.4769,4.3629,4.5618,4.2879,4.3445,4.5773,3.9221,4.1074,4.584,4.5503,4.5544,4.5743,4.5706,4.682,4.8493,4.6908,4.7474,4.3472,4.7974,4.162,4.7744,4.7258,4.1914,4.6806,4.5305,4.6109,4.5694,4.5648,4.6114,4.563,4.5932]
["neg_3441","Gibberellin A43","metab_8552","-","HMDB0035046",439.160782054,"neg","M+FA-H","C20H26O8",3.4196,0.0032,"-",56.9,-0.478497802135,"54605-43-5","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Diterpenoids",5.1987,5.4249,5.2509,4.9968,5.2581,4.714,5.1823,5.3988,5.2228,5.2912,5.436,5.1498,5.1841,5.4335,5.446,5.3979,5.3166,5.6472,5.6076,5.6536,5.5626,5.5959,5.4342,5.601,5.1714,5.4164,5.4074,5.3295,5.4456,5.3115,5.3941,5.354,5.4086,5.4246,5.4447,5.4523]
["neg_3452","P-Salicylic acid","metab_8560","C00156","HMDB0000500",137.023250702,"neg","M-H","C7H6O3",3.4406,0.0031,83.7,"-",-8.45397683073,"-","-","-","map01100;map00130;map00360","Metabolism;Metabolism;Metabolism","Global and overview maps;Metabolism of cofactors and vitamins;Amino acid metabolism","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",4.2351,4.0338,4.1435,4.5075,4.3453,4.4775,4.1223,4.0144,4.283,4.1592,4.1797,4.3488,4.3048,3.8709,3.9719,3.9164,4.0958,3.9531,3.9428,3.9886,3.9268,4.0418,4.1372,3.9122,4.8338,4.3782,4.7947,4.6146,5.0758,4.7019,4.792,4.7188,4.3286,4.3052,4.2991,4.2927]
["neg_3510","Neomenthol-glucuronide","metab_8605","-","HMDB0060012",377.181660123,"neg","M+FA-H","C16H28O7",3.5275,0.0029,"-",62,-0.138423616655,"-","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Terpene glycosides",3.2935,3.9262,3.5373,2.6437,3.5065,2.8282,3.4599,3.7582,3.7537,3.0606,3.9974,3.4925,3.549,4.0399,3.9104,3.9877,3.4746,3.8906,3.873,3.7969,3.9621,3.8016,2.5976,3.8982,4.3682,4.7707,4.7007,4.2237,4.8243,4.5674,4.7023,4.5816,4.2319,4.261,4.2434,4.2303]
["neg_3531","1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one","metab_8625","-","HMDB0039657",319.166189812,"neg","2M+FA-H","C8H11NO",3.5716,0.0029,"-",53.6,-0.514326787677,"104704-30-5","-","-","-","-","-","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",4.8424,4.6611,4.6182,3.8912,4.4035,4.2269,4.55,4.5527,4.3665,4.6805,4.3442,4.2836,4.1047,5.0163,4.9601,4.8938,4.5151,4.5444,4.8043,4.5671,4.3403,5.0737,4.3774,4.6715,4.1298,4.3143,4.3694,4.1876,4.176,4.1288,4.2131,4.1772,4.7025,4.7078,4.7305,4.733]
["neg_3567","Menthyl pyrrolidone carboxylate","metab_8655","C03962","HMDB0032368",363.20379344,"neg","M+FA-H","C16H30O6",3.6372,0.0065,"-",65.4,4.24850027593,"52528-10-6","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Terpene glycosides",4.0764,4.0739,3.5214,2.9921,3.443,2.3948,4.1059,3.5691,2.9966,3.9036,3.6222,4.0005,3.1816,4.7696,4.4874,4.5527,3.8942,3.7069,4.1449,3.608,3.6267,4.9489,3.7871,3.5465,2.8801,2.7674,2.8523,3.2857,3.1402,2.5766,2.4579,2.6334,3.6981,3.7469,3.6815,3.7095]
["neg_3568","3,4,5-trihydroxy-6-[3-(3-phenylpropanoyl)phenoxy]oxane-2-carboxylic acid","metab_8656","-","HMDB0135219",447.129723264,"neg","M+FA-H","C21H22O8",3.6372,0.0038,"-",52.9,0.13113008622,"-","-","-","-","-","-","Phenylpropanoids and polyketides","Flavonoids","Flavonoid glycosides",1.7011,2.5106,1.646,2.524,1.7464,1.7792,1.6979,1.7209,1.7105,1.7399,3.143,1.7288,2.3148,3.1244,2.8547,1.7246,1.7146,1.9441,1.6685,1.8322,1.7058,1.7034,1.7202,2.097,4.2225,4.5393,4.41,4.21,4.5184,4.3999,4.4689,4.4298,3.8868,3.8954,3.9113,3.925]
["neg_3629","Armexifolin","metab_8714","-","HMDB0035596",283.09742228,"neg","M+Na-2H","C15H18O4",3.7712,0.0069,"-",61.7,8.56630756849,"64929-15-3","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Terpene lactones",1.9797,2.0115,1.9241,2.0448,2.0255,2.0586,2.5726,1.9997,3.5171,3.6773,3.8135,2.2651,3.325,4.257,4.1617,4.231,3.2707,3.6442,3.9295,1.9868,3.4147,4.0874,3.3921,3.6728,2.081,2.3827,2.1391,2.7784,2.1324,2.1283,2.1214,2.3804,3.7997,3.7291,3.7602,3.778]
["neg_3840","Coumestrol","metab_8896","C10205","HMDB0002326;LMPK12090018",267.029911656,"neg","M-H","C15H8O5",4.2135,0.0149,66.4,"-",0.0549678747473,"-","-","-","-","-","-","Phenylpropanoids and polyketides","Isoflavonoids","Coumestans",2.0423,1.946,1.4656,1.584,2.6688,1.5975,2.8404,2.971,2.762,2.4377,2.4064,1.5476,1.5243,1.5163,1.5376,1.5434,2.8335,1.9494,1.4879,2.6369,2.8416,4.3873,2.4763,2.7959,1.6196,1.5839,2.635,2.856,3.0223,1.6661,2.7754,2.2663,3.0332,3.0556,3.0414,2.941]
["neg_3849","Erinacine P","metab_8903","-","HMDB0036313",537.270535589,"neg","M+FA-H","C27H40O8",4.2363,0.0052,"-",89.1,0.0294130335576,"291532-17-7","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Diterpenoids",4.6574,4.6706,4.52,5.1241,4.4055,4.7073,4.3652,5.0348,4.438,4.624,4.5753,4.4191,4.2863,5.6792,5.5241,5.6285,5.1198,5.4701,5.1659,4.7218,4.3653,5.8484,4.8156,4.9398,4.3815,5.0966,5.5699,4.9665,4.6741,4.8513,4.8274,5.0005,5.3019,5.3179,5.3254,5.376]
["neg_3859","Butyl (S)-3-hydroxybutyrate glucoside","metab_8911","-","HMDB0031694",303.144535831,"neg","M-H2O-H","C14H26O8",4.2589,0.0021,"-",62.7,-1.21317451295,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl glycosides",5.1699,5.5393,5.4798,5.0117,5.2557,4.8527,5.2884,5.5431,5.5529,5.6788,5.6205,5.4596,5.4268,5.5157,5.6789,5.5345,5.331,5.0151,5.3762,5.3016,5.3461,4.9462,5.3697,5.3504,5.5564,5.6973,5.7448,5.6571,5.838,5.6793,5.6855,5.6717,5.5346,5.5174,5.5254,5.5488]
["neg_3871","(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]","metab_8921","-","HMDB0040844",511.291146631,"neg","M-H2O-H","C27H46O10",4.28,0.003,"-",84.7,-0.207275254243,"130466-30-7","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl glycosides",4.4919,4.7785,4.0599,4.2073,4.0439,3.4611,4.1745,4.5435,4.5494,4.8643,4.6476,4.4336,4.1641,4.9874,5.0212,4.9783,4.4807,4.5696,4.6162,4.3756,4.1667,4.9613,4.7398,4.3957,3.5779,4.0103,3.7536,3.9417,3.8167,3.9391,3.9008,3.7852,4.6617,4.6748,4.6623,4.6968]
["neg_3891","2,2'-(3-methylcyclohexane-1,1-diyl)diacetic acid","metab_8938","-","-",213.11256789,"neg","M-H","C11H18O4",4.3247,0.0027,75.5,"-",-3.10448334999,"-","-","-","-","-","-","-","-","-",4.3976,4.3665,4.0891,4.0676,4.3213,4.0452,4.2634,4.3467,4.7193,4.7116,4.8579,4.3905,4.2804,4.4178,4.6739,4.4848,4.2962,4.1779,4.5116,4.1637,4.4325,4.2081,4.344,4.4329,4.5307,4.8243,4.8758,4.7116,5.0952,4.8461,4.8812,4.8729,4.615,4.5801,4.5985,4.5983]
["neg_3908","Glycochenodeoxycholic acid 3-glucuronide","metab_8953","C03033","LMST05010048;HMDB0002579",624.3389951959999,"neg","M-H","C32H51NO11",4.3694,0.0039,"-",91.1,0.0962233629628,"79254-98-1","-","-","map01100;map00040;map04976","Metabolism;Metabolism;Organismal Systems","Global and overview maps;Carbohydrate metabolism;Digestive system","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroidal glycosides",4.1678,4.4933,3.9649,4.5494,3.7661,4.0954,3.655,4.353,4.3876,4.7032,3.9711,4.0828,3.5403,4.9011,4.8807,4.8965,4.2683,4.2927,4.5651,4.3831,3.8748,5.1845,4.7431,4.3088,4.187,4.7336,5.0109,4.4516,4.4815,4.5655,4.6064,4.6672,4.6987,4.648,4.6751,4.6807]
["neg_3931","Phytocassane B","metab_8975","-","HMDB0041055",379.212582522,"neg","M+FA-H","C20H30O4",4.4367,0.0046,"-",81.2,-0.0891286365884,"166547-22-4","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Diterpenoids",3.361,3.6857,3.3145,3.0726,3.6041,3.0865,3.7501,4.0225,3.1958,3.5545,3.8162,3.4414,3.5404,3.7014,3.7675,3.7538,3.5213,3.889,3.8377,4.0365,3.6394,4.6471,3.5106,3.7956,3.1091,3.7125,3.0896,3.179,4.3161,3.7294,3.9264,3.8507,3.8373,3.8145,3.806,3.85]
["neg_3948","PSOROMIC ACID","metab_8991","-","-",357.061558466,"neg","M-H","C18H14O8",4.4809,0.0041,61,"-",-0.0907852190775,"-","-","-","-","-","-","-","-","-",4.7066,4.411,4.6592,5.0664,4.8333,5.0821,4.6772,4.464,4.6551,4.6274,4.4043,4.9228,4.8886,4.1822,4.211,4.3656,4.5552,4.2938,4.2647,4.4115,4.341,4.1908,4.6053,4.3183,4.737,4.2124,4.2088,4.5719,4.3423,4.5472,4.4517,4.4743,4.3819,4.3924,4.4178,4.4266]
["neg_3958","N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine","metab_8998","-","HMDB0002409",528.264058635,"neg","M-H","C26H43NO8S",4.5027,0.0042,"-",84.3,0.749572523965,"133429-88-6","-","-","-","-","-","Lipids and lipid-like molecules","Steroids and steroid derivatives","Bile acids, alcohols and derivatives",4.0696,3.9796,3.5546,4.2441,2.4533,4.0494,3.5495,4.5138,4.1105,3.9264,3.7601,2.9336,3.5223,4.8278,4.7537,4.825,4.2059,4.2369,4.1628,3.9406,3.7375,5.1576,4.1362,3.9689,3.8424,4.5407,4.8144,3.8708,4.12,4.2276,4.2458,4.316,4.5444,4.5338,4.5633,4.5846]
["neg_3964","Rishitin","metab_9004","C09715","HMDB0035593",267.160053204,"neg","M+FA-H","C14H22O2",4.5254,0.0047,"-",64.3,-0.583404820914,"18178-54-6","-","-","-","-","-","Organooxygen compounds","Alcohols and polyols","Polyols",4.3853,4.4449,4.148,3.9333,4.2373,3.8652,4.2169,4.3618,4.1059,4.0867,4.3285,3.9795,4.0392,4.1792,4.2406,4.1957,4.1978,4.3235,4.2598,4.284,4.4861,4.5925,4.1169,4.4248,4.3612,4.6256,4.3746,4.3737,4.6017,4.4761,4.5004,4.4672,4.3661,4.3164,4.366,4.353]
["neg_3989","Kiwiionoside","metab_9025","-","HMDB0038691",427.197179843,"neg","M+Na-2H","C19H34O9",4.615,0.0044,"-",59,5.48804739922,"141897-12-3","-","-","-","-","-","-","-","-",5.3746,5.6149,5.2137,5.0881,5.205,4.9482,5.347,5.4886,5.3696,5.4783,5.481,5.2701,5.253,5.5159,5.5852,5.5167,5.4392,5.1678,5.504,5.39,5.4437,5.6374,5.4987,5.4907,5.4076,5.6718,5.6427,5.4399,5.6999,5.5819,5.6005,5.5714,5.4779,5.478,5.5361,5.5078]
["neg_3990","11b-Hydroxyprogesterone","metab_9026","C05498","HMDB0004031",377.196921515,"neg","M+FA-H","C20H28O4",4.615,0.0057,"-",89.8,-0.12260948484,"600-57-7","-","-","map00140","Metabolism","Lipid metabolism","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",3.4008,3.2027,2.5212,2.4807,3.81,2.4945,3.8054,4.3178,3.8989,3.9104,4.335,3.6055,3.9879,4.1156,4.1084,4.1803,3.8914,4.1565,4.216,4.3722,4.3193,4.8777,4.0547,4.3208,2.5171,4.2061,3.5594,3.7452,4.4609,4.1197,4.2378,4.1569,4.1226,4.1312,4.1714,4.1765]
["neg_4014","N-Desmethylvenlafaxine","metab_9048","-","HMDB0013892",308.186569087,"neg","M+FA-H","C16H25NO2",4.6821,0.0098,"-",63.1,-0.618676512633,"-","-","-","-","-","-","Benzenoids","Phenol ethers","Anisoles",3.4518,3.5687,3.3128,3.4003,3.2978,2.8002,3.4108,3.5822,3.5175,3.1904,3.8844,3.152,3.2982,3.7599,3.7176,3.7485,3.472,3.3667,3.554,3.6134,3.6241,4.238,3.4741,3.6477,3.762,3.8049,3.7335,3.8859,3.5964,3.6622,3.6969,3.6116,3.7254,3.645,3.6944,3.7392]
["neg_4016","Ent-16b,19-Kauranediol 19-acetate","metab_9050","-","HMDB0036801",393.264702294,"neg","M+FA-H","C22H36O3",4.6821,0.008,"-",60.1,0.156234144554,"30320-70-8","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Diterpenoids",3.5325,3.5039,2.8917,3.3293,2.5175,2.8243,2.9511,3.7477,3.0182,2.7844,3.3751,3.0949,2.4758,3.653,3.6118,3.6237,3.2762,3.9593,3.5809,3.4123,2.7017,4.309,3.0316,3.3703,2.7943,3.3131,3.5749,3.3384,3.5204,3.2728,3.3217,3.2669,3.5703,3.5276,3.6063,3.5533]
["neg_4035","Tetranor-PGFM","metab_9067","-","LMFA03010139",329.160483659,"neg","M-H","C16H26O7",4.7486,0.0056,59.2,"-",-0.281915011799,"-","-","-","-","-","-","-","-","-",4.2111,4.6827,4.6214,4.1295,4.3081,3.8486,4.5772,4.7095,4.7678,4.5757,4.8607,4.3797,4.5035,4.9721,4.9151,4.9127,4.6798,4.5254,4.7319,4.7027,4.6687,3.534,4.6423,4.699,4.9694,4.7417,4.9143,4.7821,4.8567,4.769,4.8128,4.7229,4.7606,4.7206,4.777,4.7135]
["neg_4037","(3b,4b,11b,14b)-11-Ethoxy-3,4-epoxy-14-hydroxy-12-cyathen-15-al 14-xyloside","metab_9069","-","HMDB0034617",539.286241887,"neg","M+FA-H","C27H42O8",4.7486,0.0054,"-",73.6,0.143062504166,"178120-49-5","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Diterpenoids",4.02,4.4678,4.07,4.1576,3.6088,3.7048,3.5844,4.4086,3.6056,4.2657,3.9183,4.1139,3.7008,4.8312,4.7406,4.7858,4.6583,4.7597,4.5104,4.4765,3.6324,5.3431,4.5508,4.3002,3.4602,4.2079,4.6947,4.4737,4.0066,4.0176,4.0071,4.1829,4.6146,4.5992,4.6493,4.5812]
["neg_4044","Traumatic Acid","metab_9076","C16308","HMDB0000933;LMFA01170002",227.128317109,"neg","M-H","C12H20O4",4.7713,0.0034,58.7,"-",-2.47912804165,"6402-36-4","-","-","map00592","Metabolism","Lipid metabolism","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",4.9024,4.8451,4.7053,4.5602,4.7712,4.5635,4.7414,4.8818,4.9082,5.0224,5.1531,4.8418,4.7878,4.8509,5.0328,4.9095,4.7258,4.8983,4.8634,4.8318,5.102,5.0037,4.793,5.0126,4.9584,5.1839,5.1489,5.082,5.379,5.1557,5.181,5.163,5.0029,4.9598,4.999,4.9802]
["neg_4065","(S)-10,16-Dihydroxyhexadecanoic acid","metab_9095","C08285","HMDB0037798",287.222668839,"neg","M-H","C16H32O4",4.8607,0.007,"-",62.9,-0.396328840217,"69232-67-3","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",2.1574,2.7556,2.2398,2.2227,2.2033,2.2365,2.1542,2.8186,3.7828,4.0378,4.1315,3.6577,3.8445,3.7324,3.9721,3.8397,2.8076,2.7319,2.7644,2.8429,3.0375,3.2636,2.5166,2.9486,4.0208,4.2234,4.1978,4.0359,4.1917,4.139,4.1204,4.1076,3.8123,3.753,3.8133,3.816]
["neg_4080","Frangulanine","metab_9109","C10003","HMDB0030199",537.288911448,"neg","M+K-2H","C28H44N4O4",4.9053,0.0062,"-",85.5,8.09519457604,"25350-22-5","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.4189,4.6193,4.027,4.3382,3.984,4.2855,4.1236,4.5736,4.5948,4.0056,4.5021,4.2926,4.1138,4.3266,4.39,4.3905,4.1668,4.2383,4.2649,4.0922,3.8543,4.8031,3.977,4.0264,3.828,4.0418,4.2284,3.6104,3.7687,3.8093,3.8396,3.8455,4.2298,4.2801,4.2951,4.2437]
["neg_4086","Xi-7-Hydroxyhexadecanedioic acid","metab_9114","-","HMDB0037830",301.201886273,"neg","M-H","C16H30O5",4.9277,0.0038,"-",63.8,-0.533918422464,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",4.1421,4.0196,3.5654,2.8131,3.7999,3.4643,3.7896,4.0727,3.9955,4.1411,4.1982,3.6,3.748,3.9297,4.1162,3.9602,3.9224,3.9345,4.0251,3.9268,4.1256,4.1297,4.0338,4.106,4.1517,4.6561,4.7928,4.5329,4.8496,4.6025,4.6397,4.6717,4.3067,4.2747,4.2978,4.2669]
["neg_4133","Cholic acid glucuronide","metab_9158","-","HMDB0002577;LMST05010044",565.301615045,"neg","M-H2O-H","C30H48O11",5.1273,0.0048,"-",95.6,-0.352871229428,"76060-22-5","-","-","-","-","-","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroidal glycosides",2.9008,4.1011,3.4899,3.0454,2.3387,2.372,2.2895,3.6295,2.3207,4.3322,3.6737,3.7858,3.8169,4.5673,4.5916,4.4607,4.2648,3.6442,3.8456,4.2207,3.6889,5.5609,4.7074,3.8287,3.5369,4.1054,4.3505,4.8874,3.7995,4.049,3.7577,4.1816,4.5186,4.5179,4.5612,4.5622]
["neg_4134","Hexylresorcinol","metab_9159","-","HMDB0032567",239.128425784,"neg","M+FA-H","C12H18O2",5.1273,0.0065,"-",59,-2.35358376876,"136-77-6","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Phenols and derivatives",3.2986,2.8409,3.0173,3.0604,3.2342,3.3001,3.0379,3.0998,4.1518,4.2533,4.412,3.8148,3.7527,3.422,4.0991,3.6912,3.0088,2.9247,2.911,2.983,3.1275,2.7371,3.1372,2.9775,3.4005,3.5781,3.8232,3.6941,4.1282,3.7468,3.7897,3.8075,3.6696,3.6307,3.6919,3.642]
["neg_4149","Dehydroisoandrosterone 3-glucuronide","metab_9173","C03033","LMST05010064;HMDB0010327",509.238995794,"neg","M+FA-H","C25H36O8",5.1952,0.0031,"-",91.1,-0.485064645946,"-","-","-","map01100;map00040;map04976","Metabolism;Metabolism;Organismal Systems","Global and overview maps;Carbohydrate metabolism;Digestive system","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroidal glycosides",4.6454,5.1636,4.7737,4.4951,4.4358,3.9738,4.6893,4.9138,4.8734,5.0438,4.9091,4.8212,4.6984,4.9801,5.0777,4.9689,5.0878,5.0343,5.0475,5.1928,4.9655,5.3756,5.171,5.0612,4.7256,4.9717,5.0457,5.0335,4.7074,4.8341,4.7549,4.8569,4.9759,4.9745,5.011,5.0003]
["neg_4197","Prostaglandin lactone-diol","metab_9214","-","HMDB0240213",267.15999503,"neg","M-H","C15H24O4",5.4197,0.002,"-",73.2,-0.70025550849,"26054-67-1","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty alcohols",4.6713,4.3898,4.5201,4.8588,4.7088,4.8767,4.5387,4.4735,4.5373,4.5482,4.4597,4.7067,4.715,4.3019,4.3374,4.3558,4.487,4.3966,4.354,4.4252,4.4763,4.372,4.5206,4.4426,4.6471,4.4553,4.4462,4.584,4.58,4.5735,4.5282,4.5361,4.4597,4.435,4.4446,4.4451]
["neg_4251","2,6-Dimethyl-7-octene-1,6-diol 8-O-glucoside","metab_9256","-","HMDB0033218",333.191792235,"neg","M-H","C16H30O7",5.8226,0.0055,"-",52.4,-0.25323790388,"219814-33-2","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl glycosides",2.7748,3.7102,3.8512,2.1781,2.1587,2.1919,3.7547,3.8115,4.0564,3.5265,4.4547,3.7134,3.899,3.9967,3.9892,3.9555,3.9886,2.7419,4.0348,4.1122,3.1493,2.1152,3.3285,3.8073,3.4087,3.6629,3.9594,3.6093,3.5874,3.5593,3.5885,3.6392,3.7925,3.8033,3.7482,3.7812]
["neg_4308","9,10-DiHOME","metab_9309","C14828","HMDB0031679;HMDB0004704;LMFA02000229",313.238385404,"neg","M-H","C18H34O4",6.4969,0.0015,78.4,"-",-0.151895906308,"-","-","-","map00591","Metabolism","Lipid metabolism","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",3.7166,3.4066,3.6484,4.1161,3.922,4.1489,3.7208,3.5001,3.7465,3.7157,3.4744,3.938,3.9525,3.3683,3.3571,3.3968,3.6827,3.3797,3.3308,3.4712,3.4708,4.685,3.7064,3.3964,3.807,3.3638,3.4301,3.6641,3.4224,3.6538,3.5709,3.62,3.73,3.7216,3.7367,3.7339]
["neg_4387","N-Undecylbenzenesulfonic acid","metab_9387","-","HMDB0032549",311.168608174,"neg","M-H","C17H28O3S",8.4364,0.0071,"-",62,-0.0997869372959,"50854-94-9","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Benzenesulfonic acids and derivatives",6.2464,5.78,6.0987,6.522,6.5619,6.696,6.4635,6.1526,6.1533,6.1558,6.0911,6.6103,6.2675,5.709,5.9057,5.8723,6.3889,5.7956,5.7903,6.0238,5.9652,5.6746,6.371,5.8483,6.7177,6.0906,6.2645,6.7191,6.3035,6.4297,6.3112,6.3725,6.2129,6.1408,6.1085,6.1027]
["neg_4388","Prednisone","metab_9388","C07370","LMST02030180;HMDB0014773",379.155959457,"neg","M+Na-2H","C21H26O5",8.459,0.0086,"-",72.7,9.12313244335,"53-03-2","-","-","-","-","-","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",4.704,4.2138,4.5571,4.9835,5.0383,5.1615,4.96,4.62,4.6174,4.6346,4.5606,5.0922,4.7309,4.167,4.3748,4.3519,4.8608,4.2566,4.262,4.4758,4.4343,4.1363,4.8455,4.3249,5.1827,4.5694,4.7411,5.2029,4.7758,4.9072,4.7956,4.8595,4.677,4.6186,4.5858,4.575]
["neg_4472","Tiglylcarnitine","metab_9471","-","LMFA07070108;HMDB0002366",485.282546442,"neg","2M-H","C12H21NO4",10.1153,0.0043,"-",52.6,-8.82889346944,"64681-36-3","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acid esters",5.9209,5.7809,5.9042,6.2477,6.1402,6.3319,5.878,5.7667,5.9131,5.8519,5.6316,6.0654,6.0671,5.3892,5.545,5.4644,5.8574,5.5973,5.4966,5.7102,5.6562,5.4237,5.8746,5.5997,6.247,5.4196,5.5676,5.9499,5.6642,5.8883,5.751,5.8191,5.5968,5.5743,5.5479,5.5353]
["neg_4482","PE(16:0/16:1(9Z))","metab_9481","-","HMDB0008924;LMGP02011228",688.492219182,"neg","M-H","C37H72NO8P",10.4781,0.0238,"-",95.2,-0.0859839245164,"-","-","-","-","-","-","Lipids and lipid-like molecules","Glycerophospholipids","Glycerophosphoethanolamines",2.6142,2.638,1.9377,2.7887,2.6736,2.8696,2.6211,2.3777,2.9007,2.8165,2.9013,2.5848,3.0463,1.9895,2.4546,2.0172,2.8497,2.6122,2.2314,1.9958,2.2162,4.552,3.4643,2.6901,2.4801,2.0584,2.1449,2.0827,2.1461,2.1419,2.1351,2.6304,3.0955,3.2702,3.0809,3.1336]
["neg_5129","PE-NMe(16:1(9Z)/16:0)","metab_10118","-","HMDB0113064",702.508001804,"neg","M-H","C38H74NO8P",10.7498,0.0092,"-",54.1,0.104150634425,"-","-","-","-","-","-","Lipids and lipid-like molecules","Glycerophospholipids","Glycerophosphoethanolamines",3.3588,2.8662,3.3094,3.7473,3.4879,3.5252,2.7995,2.5077,3.0606,3.1686,3.0867,3.4467,3.3718,2.8175,2.6843,2.8164,3.806,2.9709,2.857,2.9927,2.8421,5.2926,3.9792,3.2937,3.0361,2.7334,2.7782,3.0198,2.8708,2.9458,2.4537,2.6799,3.8924,3.9805,3.8922,3.9265]
["neg_5134","17-phenyl-18,19,20-trinor-prostaglandin E2","metab_10123","-","HMDB0062612",407.187291615,"neg","M+Na-2H","C23H30O5",10.7048,0.0015,"-",79.7,8.54390364133,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Eicosanoids",5.5484,5.1278,5.427,5.8545,5.7934,5.9888,5.6906,5.3961,5.4689,5.4603,5.3461,5.8563,5.588,5.0504,5.1578,5.1515,5.592,5.0498,5.1036,5.3044,5.2222,4.9362,5.6327,5.1218,5.8976,5.244,5.4458,5.9938,5.4794,5.6206,5.524,5.5712,5.362,5.3778,5.356,5.3681]
["neg_5178","Citreoviridin A","metab_10166","-","HMDB0030868",383.189514054,"neg","M-H2O-H","C23H30O6",9.639,0.008,"-",74.6,7.7485383806,"25425-12-1","-","-","-","-","-","Organoheterocyclic compounds","Pyrans","Pyranones and derivatives",4.7675,4.2558,4.5215,4.9285,5.3557,5.1552,5.3062,4.7776,4.7824,4.796,5.016,5.1811,4.6105,4.1085,4.6449,4.1108,4.9966,4.1685,4.0727,4.6232,4.532,4.3026,4.9026,4.5032,5.1906,3.4587,4.5946,5.2951,5.0912,5.019,4.8292,4.8584,4.5551,4.5808,4.6146,4.6538]
["neg_5198","2-Dodecylbenzenesulfonic acid","metab_10186","-","HMDB0031031",325.184186425,"neg","M-H","C18H30O3S",9.2089,0.0033,"-",67.6,-0.315653361193,"-","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Benzenesulfonic acids and derivatives",6.3889,5.9598,6.2612,6.6868,6.6699,6.8318,6.5887,6.2658,6.2941,6.2967,6.2209,6.7201,6.4053,5.8658,6.0342,6.0087,6.4842,5.9239,5.9336,6.1686,6.0944,5.8182,6.5,5.9839,6.8046,6.1647,6.3314,6.8384,6.3925,6.519,6.4083,6.4659,6.2746,6.2495,6.2232,6.2257]
["neg_5207","Sonchifolin","metab_10195","-","HMDB0041139",355.158215014,"neg","M-H2O-H","C21H26O6",9.1862,0.0117,"-",62.3,8.33193035921,"-","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Terpene lactones",4.7658,4.3473,4.6305,5.0397,5.2068,5.2036,5.1005,4.7889,4.7548,4.7389,4.8387,5.2006,4.8011,4.2923,4.5384,4.4974,4.9252,4.2721,4.2459,4.5667,4.5007,4.279,4.8191,4.4346,5.1134,4.2631,4.5656,5.1139,4.8624,4.9612,4.7951,4.8452,4.5594,4.6561,4.6556,4.7098]
["neg_5235","1,1'-[1,13-Tridecanediylbis(oxy)]bisbenzene","metab_10223","-","HMDB0039761",367.264017118,"neg","M-H","C25H36O2",8.731,0.0019,"-",73.7,-0.643123497674,"141620-05-5","-","-","-","-","-","Benzenoids","Phenol ethers","-",4.965,4.6873,4.9122,5.3742,5.1519,5.372,4.9757,4.7771,4.9562,4.9437,4.6903,5.2176,5.1683,4.5582,4.5558,4.6671,4.8939,4.5298,4.576,4.7142,4.668,4.4552,4.9044,4.5991,5.0556,4.5368,4.5894,4.9102,4.6737,4.8669,4.7721,4.7991,4.7418,4.7438,4.7362,4.7207]
["neg_5239","2-hydroxyhexadecanoic acid","metab_10227","-","HMDB0031057",271.227771033,"neg","M-H","C16H32O3",8.6401,0.0046,74.9,"-",-0.357853878162,"16452-51-0","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",4.5729,4.2454,4.5148,4.9584,4.7279,4.9767,4.5895,4.3387,4.5618,4.5424,4.2745,4.7789,4.7188,4.1418,4.1446,4.2241,4.4733,4.2087,4.1912,4.323,4.2873,4.0837,4.5169,4.3105,4.6799,4.1636,4.2248,4.538,4.2848,4.488,4.3834,4.4376,4.3722,4.3592,4.3324,4.322]
["neg_5289","Ethisterone","metab_10276","C14487","HMDB0060580",311.201528051,"neg","M-H","C21H28O2",7.602,0.0056,79.9,"-",-0.402468463649,"-","-","-","-","-","-","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",4.4164,4.0833,4.3463,4.7778,4.543,4.7729,4.4083,4.1374,4.3897,4.3983,4.1216,4.5985,4.5731,3.9697,4.0124,4.0751,4.274,4.0316,3.9954,4.1054,4.0933,3.8846,4.3634,4.0028,4.4294,3.9585,4.0203,4.3135,4.0763,4.296,4.1626,4.2211,4.197,4.1614,4.1324,4.1538]
["neg_5361","12-Hydroxy-13-O-D-glucuronoside-octadec-9Z-enoate","metab_10342","-","HMDB0060118",471.259497707,"neg","M-H2O-H","C24H42O10",6.2269,0.0045,"-",62.7,-0.935623546282,"-","-","-","-","-","-","Lipids and lipid-like molecules","Saccharolipids","-",4.1623,4.3909,3.4995,3.8062,3.6424,3.739,4.0977,4.2747,4.4099,4.0114,4.2013,3.5447,3.4434,4.4233,4.3659,4.3343,4.1629,3.6905,4.3292,3.7919,4.0949,3.7323,3.8776,4.2588,4.0509,4.4662,4.7665,4.2932,4.5187,4.3656,4.4257,4.4725,4.2555,4.2681,4.2638,4.3061]
["neg_5365","Cholestane-3,7,12,25-tetrol-3-glucuronide","metab_10345","C03033","HMDB0010355;LMST05010042;LMST05010063",611.379944655,"neg","M-H","C33H56O10",6.1373,0.0036,"-",72.4,-0.207229709658,"77172-80-6","-","-","map01100;map00040;map04976","Metabolism;Metabolism;Organismal Systems","Global and overview maps;Carbohydrate metabolism;Digestive system","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroidal glycosides",2.6459,4.3847,4.0021,3.7939,2.692,2.7253,3.6329,3.9457,4.0029,4.5707,3.9411,4.2841,4.647,4.3761,4.4804,4.3314,4.4552,2.8795,3.6189,4.5091,4.1787,4.9446,4.616,4.2855,3.5182,3.8569,3.5206,4.4111,2.9288,3.8364,3.6229,3.8006,4.2246,4.2275,4.2525,4.2591]
["neg_5369","Prostaglandin E3","metab_10349","C06439","HMDB0002664;LMFA03010135",395.207302776,"neg","M+FA-H","C20H30O5",6.1145,0.0037,"-",54.5,-0.640055769125,"802-31-3","Lipids","Eicosanoids","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Eicosanoids",2.6479,3.6959,2.5917,2.7135,2.694,2.7273,2.7595,3.3699,3.0139,2.6874,3.5608,2.6761,2.6522,3.6103,3.5601,3.3362,3.079,2.5538,3.433,2.7736,3.0395,3.242,2.6673,3.2644,4.5076,4.787,4.8258,4.5365,4.8079,4.699,4.7646,4.7436,4.1749,4.1917,4.1889,4.1522]
["neg_5406","Furanofukinin","metab_10382","-","HMDB0036640",293.175934746,"neg","M+FA-H","C16H24O2",5.8226,0.0024,"-",82.6,0.410459910536,"34335-93-8","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Sesquiterpenoids",4.7399,4.4382,4.6889,5.1265,4.9015,5.1081,4.7409,4.4901,4.6835,4.7109,4.4588,4.9458,4.8947,4.3154,4.3195,4.4033,4.612,4.3805,4.3304,4.4739,4.4072,4.2553,4.6707,4.3525,4.7812,4.2668,4.3136,4.6599,4.4069,4.6044,4.4984,4.5638,4.4727,4.4765,4.4486,4.4634]
["neg_5413","Tsangane L 3-glucoside","metab_10389","-","HMDB0040824",419.228647707,"neg","M+FA-H","C19H34O7",5.7779,0.0021,"-",56.6,-0.0229548499962,"143775-68-2","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Terpene glycosides",4.8402,4.9345,4.6743,4.7157,4.2469,3.5663,5.05,4.8453,4.9529,4.6994,5.4073,4.4923,4.7088,5.4468,5.3453,5.3712,4.7678,4.4653,5.0521,4.9508,4.8902,5.0688,4.5972,4.9696,4.7679,4.8489,5.1583,4.468,4.9542,4.765,4.8311,4.8435,5.0282,5.0549,5.0535,5.0448]
["neg_5428","Oxymesterone","metab_10402","C14665","HMDB0006027",363.2176640280001,"neg","M+FA-H","C20H30O3",5.6879,0.0111,"-",93,-0.105784000753,"145-12-0","-","-","-","-","-","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",3.0754,3.3848,2.5004,2.4249,3.3593,2.4387,3.0867,3.7795,3.5517,3.3736,3.5287,3.158,3.4403,3.6691,3.6894,3.6344,3.4077,3.4371,3.473,3.6952,2.9799,4.2879,3.4488,3.3295,2.4613,3.123,2.8007,2.4492,3.8988,3.3804,3.4852,3.4236,3.4855,3.4904,3.5731,3.4769]
["neg_5444","Neocnidilide","metab_10413","C17002","HMDB0034450",239.128410627,"neg","M+FA-H","C12H18O2",5.6443,0.0025,"-",67.2,-2.43165570991,"4567-33-3","-","-","-","-","-","Organoheterocyclic compounds","Lactones","Gamma butyrolactones",4.621,4.3325,4.5502,5.0179,4.7666,5.0277,4.6065,4.3873,4.595,4.5695,4.335,4.8235,4.7815,4.1908,4.2251,4.2977,4.5241,4.264,4.2038,4.3381,4.2965,4.1653,4.5567,4.2115,4.6656,4.164,4.229,4.5127,4.3126,4.4823,4.3897,4.4344,4.3534,4.3291,4.3563,4.3392]
["neg_5455","(9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid","metab_10422","-","HMDB0040611",327.217539997,"neg","M-H","C18H32O5",5.5773,0.0037,"-",61.9,-0.480447541287,"142036-13-3","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Lineolic acids and derivatives",3.6125,3.6021,2.9615,3.0002,3.4818,2.3932,3.7187,3.5711,3.6515,3.3279,3.5217,3.362,3.0093,3.4989,3.5542,3.4443,3.3775,3.5109,3.453,3.1489,4.0148,3.7184,3.2645,3.8341,4.6422,4.4122,3.8132,3.7533,4.2458,4.2989,4.3711,4.1794,3.8713,3.8957,3.9118,3.8923]
["neg_5510","3''-O-Caffeoylcosmosiin","metab_10471","-","HMDB0037345",593.130201825,"neg","M-H","C30H26O13",5.2848,0.0054,"-",66.7,0.231207917392,"79366-62-4","-","-","-","-","-","Phenylpropanoids and polyketides","Flavonoids","Flavonoid glycosides",5.0781,4.7535,5.0387,5.4495,5.23,5.4746,5.0659,4.8322,5.0065,5.0521,4.7748,5.3166,5.2647,4.587,4.6024,4.7529,4.9103,4.704,4.6536,4.8184,4.7585,4.5257,5.0297,4.6722,5.0652,4.5334,4.6143,4.9144,4.6582,4.9178,4.7567,4.8329,4.7347,4.7676,4.8013,4.7447]
["neg_5553","N-Palmitoyl phenylalanine","metab_10506","-","HMDB0062339;LMFA08020091",448.306750282,"neg","M+FA-H","C25H41NO3",5.1496,0.0049,"-",61.8,-0.23993019538,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.4567,4.2181,3.5643,4.8074,4.04,4.1658,3.9351,4.3262,5.5606,3.8897,4.7663,3.9907,3.6519,4.8014,4.6671,4.7254,3.7086,4.3249,4.5606,4.1077,3.5558,4.4222,3.8707,4.2478,3.9083,3.9703,4.8464,4.1551,4.5766,4.1229,4.1617,4.3047,4.5228,4.5045,4.5629,4.5452]
["neg_5578","C75","metab_10528","-","-",253.144199414,"neg","M-H","C14H22O4",5.0614,0.0031,58.2,"-",-1.31157029671,"-","-","-","-","-","-","-","-","-",4.3867,4.1788,4.2695,4.5366,4.4846,4.5103,4.3056,4.2717,4.2361,4.3194,4.3859,4.4438,4.3911,4.0898,4.2327,4.1343,4.2687,4.2287,4.1799,4.2841,4.5213,4.2973,4.3056,4.3943,4.5532,4.5078,4.526,4.516,4.7625,4.5777,4.589,4.5788,4.3648,4.3293,4.3466,4.337]
["neg_5585","13,14-Dihydro PGE1","metab_10535","-","HMDB0002689",355.248870154,"neg","M-H","C20H36O5",5.0388,0.0051,"-",68.7,-0.358354960452,"19313-28-1","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Eicosanoids",2.7216,3.1274,2.3482,2.4698,2.4503,2.4836,2.4011,3.1851,4.0751,4.2337,4.3228,3.8971,4.0829,4.1347,4.2739,4.1332,2.8319,3.2592,2.9717,2.8732,3.2461,3.6098,2.4979,3.1112,4.3129,4.4315,4.4257,4.3886,4.5676,4.3899,4.409,4.4028,4.1034,4.0938,4.1123,4.0578]
["neg_5592","9,10,13-TriHOME","metab_10542","C14835","HMDB0004710",329.23319958,"neg","M-H","C18H34O5",5.017,0.0048,"-",55,-0.448691923579,"29907-57-1","-","-","map00591","Metabolism","Lipid metabolism","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",3.9105,3.8363,3.7303,4.1355,4.0072,4.0802,3.7917,3.8183,3.9629,3.9609,4.0457,3.9363,3.959,3.5604,3.8026,3.6581,3.9585,3.7382,3.697,3.7265,3.8831,4.4382,3.9721,4.0403,4.0318,4.2064,4.3715,4.2706,4.5623,4.3262,4.3195,4.3453,4.0711,4.0204,4.0589,4.0398]
["neg_5610","13,14-Dihydro PGF-1a","metab_10559","-","HMDB0005076",357.264548316,"neg","M-H","C20H38O5",4.9725,0.0028,"-",66.7,-0.27791182527,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Eicosanoids",2.3616,2.9934,2.4594,2.427,2.6086,2.4408,2.4588,2.8873,4.1558,4.2814,4.4025,3.9573,4.3,4.383,4.4116,4.3617,2.838,2.9741,2.7933,2.9568,3.1543,3.6199,2.381,3.2326,4.4659,4.6717,4.6045,4.4922,4.6917,4.5969,4.6069,4.5895,4.2752,4.26,4.2937,4.281]
["neg_5611","Cholic acid","metab_10560","C00695","LMST04010001;HMDB0000619",407.280165808,"neg","M-H","C24H40O5",4.9725,0.0038,60.5,"-",-0.323646826134,"81-25-4","Steroids","24-Carbon atoms","map01100;map04976;map00120","Metabolism;Organismal Systems;Metabolism","Global and overview maps;Digestive system;Lipid metabolism","Lipids and lipid-like molecules","Steroids and steroid derivatives","Bile acids, alcohols and derivatives",4.8764,4.9295,4.5551,5.044,4.3094,4.7129,4.5105,5.0392,4.9329,4.1714,5.057,4.5827,4.8243,5.3913,5.2326,5.3516,4.4352,4.9835,5.0659,4.8723,4.0717,5.5897,4.6224,4.7741,4.8638,4.8862,5.0146,5.0717,5.0145,4.9166,4.9133,4.9054,5.0887,5.0661,5.1199,5.0971]
["neg_5626","All-trans-Carophyll yellow","metab_10574","-","HMDB0032879",505.328420698,"neg","M+FA-H","C32H44O2",4.9053,0.0099,"-",78.6,-8.49996150216,"1109-11-1","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Triterpenoids",4.2171,3.8428,3.7863,4.4206,3.6001,4.4054,3.8352,4.4134,4.3058,3.9809,4.2036,3.7562,3.9985,4.4406,4.4002,4.4649,4.2092,3.8882,4.2289,3.8483,2.9589,4.8095,4.1483,3.7906,3.5762,3.8044,4.1156,3.7642,3.7978,3.7973,3.8392,3.7505,4.1976,4.2187,4.2693,4.1529]
["neg_5672","N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine","metab_10617","C15559","HMDB0002496",528.263616447,"neg","M-H","C26H43NO8S",4.7713,0.0048,"-",85.4,-0.0858948382929,"67030-55-1","-","-","-","-","-","Lipids and lipid-like molecules","Steroids and steroid derivatives","Bile acids, alcohols and derivatives",4.5181,4.3052,4.0792,4.4664,3.5976,4.6119,3.9344,4.7791,4.1695,4.3363,4.1152,3.9969,4.125,5.0044,4.8901,4.9492,4.4386,4.2683,4.3093,4.1732,3.4589,5.419,4.375,4.024,3.7489,4.5101,4.8662,3.881,4.0301,4.213,4.2051,4.2733,4.6904,4.6577,4.7088,4.6562]
["neg_5674","Asteltoxin","metab_10619","-","HMDB0029464",399.18453992,"neg","M-H2O-H","C23H30O7",4.7713,0.0045,"-",65.9,7.71819091617,"79663-49-3","-","-","-","-","-","Organoheterocyclic compounds","Furofurans","-",4.6388,5.0356,4.8163,4.4139,4.7161,3.7818,4.7106,4.9002,4.5291,4.8226,5.0592,4.5788,4.7202,4.9999,5.0307,5.0048,4.9446,5.0576,5.075,5.2481,5.0448,5.2434,4.7663,5.0787,4.6686,5.0238,4.7253,4.8116,4.916,4.862,4.8712,4.8614,4.9657,4.9231,4.9789,4.9353]
["neg_5705","1-(beta-D-Glucopyranosyloxy)-3-octanone","metab_10649","-","HMDB0031315",305.160439801,"neg","M-H","C14H26O7",4.7047,0.0027,"-",66.1,-0.447262792938,"194919-40-9","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl glycosides",5.0045,5.6542,5.2214,4.8838,4.9544,4.7323,5.2288,5.4233,5.6876,5.656,5.7335,5.4837,5.4507,5.4806,5.6546,5.5354,5.4944,4.8638,5.4431,5.2216,5.1754,4.7256,5.4923,5.2772,5.3619,5.5692,5.753,5.545,5.666,5.5212,5.5387,5.5446,5.4849,5.4467,5.4758,5.4788]
["neg_5717","11,12,13-Trinor-1(10)-spirovetivene-2,7-dione","metab_10661","-","HMDB0036734",237.112818044,"neg","M+FA-H","C12H16O2",4.6601,0.0027,"-",58.9,-2.15796888851,"84413-75-2","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",3.1447,3.3258,2.8834,2.9323,3.0572,2.9958,3.2069,3.2662,3.2276,3.3089,3.5476,3.1184,3.325,3.3312,3.4572,3.3849,3.2293,2.9196,3.2659,2.9794,3.1623,3.1907,3.2234,3.1305,3.5859,3.771,3.816,3.561,3.9538,3.706,3.7795,3.7467,3.44,3.442,3.4569,3.4314]
["neg_5735","Aflatoxin GM1","metab_10677","-","HMDB0030477",343.048923398,"neg","M-H","C17H12O8",4.615,0.0179,"-",54.7,8.66868494654,"23532-00-5","-","-","-","-","-","Phenylpropanoids and polyketides","Coumarins and derivatives","Furanocoumarins",3.5909,2.7838,3.838,0.532,3.9736,0.5419,3.8634,4.2392,2.3167,3.6436,3.9444,2.4503,3.1745,0.484,2.8123,0.503,3.7426,4.4945,2.79,4.0964,3.652,0.4882,3.6628,3.819,3.0111,0.532,2.8444,4.0836,4.1274,2.9719,3.1844,3.0029,3.4074,3.472,3.5598,3.5524]
["neg_5743","11-Oxo-androsterone glucuronide","metab_10685","-","HMDB0010338;LMST05010032",461.217823708,"neg","M-H2O-H","C25H36O9",4.5927,0.0041,"-",83.9,-0.557856010297,"-","-","-","-","-","-","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroidal glycosides",4.2361,5.0927,3.6581,4.4561,4.384,4.2765,4.3997,4.7513,4.4065,4.9052,4.3535,4.7802,4.2731,4.7776,5.0069,4.7066,3.998,3.8763,3.6509,3.8858,3.673,4.0589,3.7353,4.0126,3.5424,3.4452,4.159,4.1698,4.377,4.0328,4.0963,3.9283,4.5374,4.5199,4.5722,4.5453]
["neg_5751","4-oxo-Retinoic acid","metab_10691","C16678","HMDB0006285",359.1863839230001,"neg","M+FA-H","C20H26O3",4.57,0.0058,"-",85.7,-0.0434130476377,"38030-57-8","-","-","map01100;map00830","Metabolism;Metabolism","Global and overview maps;Metabolism of cofactors and vitamins","Lipids and lipid-like molecules","Prenol lipids","Retinoids",3.2286,3.8153,3.3646,2.8849,3.8481,2.8988,3.9581,4.2718,4.0616,4.1345,4.278,3.6362,3.953,4.2487,4.2949,4.3068,4.1543,4.1856,4.1222,4.4654,4.1233,4.7134,4.1006,4.2241,2.9214,3.9833,3.6748,3.6357,4.4011,3.9961,4.0963,3.9995,4.1796,4.1158,4.164,4.1431]
["neg_5802","(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide","metab_10734","-","HMDB0033198",551.2861389980001,"neg","M+FA-H","C28H42O8",4.4594,0.0058,"-",54.1,-0.0635514936051,"222609-97-4","-","-","-","-","-","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid lactones",3.7551,4.321,3.7437,4.1519,3.2115,3.6736,3.2968,4.2622,3.523,4.4733,3.7947,3.8667,3.5255,4.6969,4.7523,4.7153,4.2436,4.6321,4.1912,4.0965,3.915,4.6587,4.5955,4.2106,3.7972,4.5399,4.8128,4.5918,4.1949,4.2685,4.2225,4.3788,4.4314,4.4462,4.4759,4.4984]
["neg_5809","2,3-Dinor-6-keto-prostaglandin F1 a","metab_10741","-","HMDB0002277",323.186270558,"neg","M-H2O-H","C18H30O6",4.4367,0.0064,"-",75.3,-0.371127741213,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Eicosanoids",3.1845,3.627,2.2821,3.1241,2.1222,3.1126,3.8832,3.9169,4.3367,4.294,4.4802,3.3719,3.5024,3.939,4.2863,4.0184,2.959,3.6884,3.9958,3.5887,3.5659,4.31,3.508,3.7748,4.153,4.2529,4.2914,4.2462,4.0322,4.0862,4.1282,4.0471,4.0197,3.997,3.9637,4.0314]
["neg_5832","Dodecanedioic acid","metab_10764","C02678;C16308","HMDB0000933;HMDB0000623;LMFA01170009",229.143984637,"neg","M-H","C12H22O4",4.3921,0.0041,"-",52.2,-2.38153720906,"693-23-2","-","-","map00592","Metabolism","Lipid metabolism","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",4.7545,5.2889,4.6529,4.4231,4.8913,4.4289,4.7689,4.9536,4.3556,4.6538,4.9242,4.664,4.4886,4.8656,4.8817,4.863,4.7211,4.5403,5.1377,4.7487,4.5971,4.829,4.876,4.8817,4.7368,4.8917,5.1966,4.7755,5.2053,4.9382,4.9747,4.9841,4.9181,4.8649,4.8818,4.8759]
["neg_5853","(4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one","metab_10784","-","HMDB0033302",389.181747736,"neg","3M-H","C6H10O3",4.3469,0.0041,"-",63.1,0.106691101483,"33275-54-6","-","-","-","-","-","Organoheterocyclic compounds","Lactones","Delta valerolactones",5.0129,5.3508,4.7421,5.3027,4.4961,4.3312,5.3094,5.1518,5.1349,4.6922,5.5434,4.6287,4.8719,5.4358,5.3571,5.4349,4.8251,4.6282,5.1528,5.0173,4.9467,5.1676,4.7961,5.0456,5.0067,5.1932,5.2751,4.884,5.3115,5.132,5.1696,5.1418,5.2036,5.1608,5.2024,5.2186]
["neg_5865","5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one","metab_10794","-","HMDB0127225",401.087673456,"neg","M-H","C20H18O9",4.3247,0.0035,"-",74.2,-0.328939769112,"-","-","-","-","-","-","Phenylpropanoids and polyketides","Flavonoids","Flavonoid glycosides",5.5249,5.2014,5.4597,5.8925,5.6629,5.878,5.4905,5.2452,5.4655,5.4178,5.1835,5.7367,5.6788,4.983,5.0151,5.1305,5.348,5.1028,5.0189,5.2041,5.1632,4.897,5.3984,5.0608,5.5245,4.9462,4.9985,5.3902,5.1375,5.3657,5.2249,5.2818,5.1952,5.1651,5.1982,5.2164]
["neg_5875","Panaquinquecol 2","metab_10803","-","HMDB0038938;LMFA05000687",321.170737759,"neg","M+FA-H","C17H24O3",4.3023,0.0066,"-",68.8,-0.0352644756858,"133921-58-1","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty alcohols",3.0225,3.0816,3.0199,2.6895,2.67,2.7034,3.3652,3.2839,4.2804,4.0697,4.3957,3.2586,3.2813,3.8507,4.1507,3.8926,3.5773,3.1597,3.9145,3.4166,2.752,4.2545,3.1229,3.5584,3.8199,3.8126,4.4386,3.8329,2.7776,3.475,3.5154,3.5673,3.8384,3.774,3.7914,3.822]
["neg_5950","11-Hydroxy-9-tridecenoic acid","metab_10867","-","LMFA01050437;HMDB0035881",273.170683907,"neg","M+FA-H","C13H24O3",4.1688,0.0032,"-",71.1,-0.278697702577,"105798-56-9","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",5.2469,5.4287,5.0173,4.837,5.1557,4.6597,5.3153,5.3147,5.2666,5.4324,5.4513,5.1043,5.0441,5.0904,5.3526,5.1868,5.4505,4.9857,5.4189,5.1847,5.3189,5.2663,5.4406,5.3434,5.2213,5.5929,5.6551,5.3638,5.5919,5.4737,5.4988,5.4795,5.3702,5.3278,5.3511,5.3685]
["neg_5962","13,14-dihydro-15-keto-tetranor PGF1beta","metab_10878","-","-",299.186245501,"neg","M-H","C16H28O5",4.1464,0.0032,53.6,"-",-0.506549864886,"-","-","-","-","-","-","-","-","-",4.563,4.4975,4.3061,4.1686,4.635,4.0519,4.9357,4.7127,4.4585,4.5902,4.6428,4.2976,4.5855,4.7137,4.747,4.743,4.5693,4.4332,4.5346,4.5628,4.6994,4.9131,4.4513,4.6497,4.4405,4.6779,4.6027,4.3873,4.6558,4.5522,4.5878,4.5439,4.6437,4.6185,4.6423,4.6596]
["neg_6057","L-Linalool 3-[xylosyl-(1->6)-glucoside]","metab_10954","-","HMDB0030421",429.212742461,"neg","M-H2O-H","C21H36O10",3.9918,0.0043,"-",58.2,-0.5884676272,"84543-11-3","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl glycosides",4.2564,4.3486,3.8592,3.3921,3.9887,3.1334,4.0678,4.1827,4.07,3.9744,4.0567,3.6285,3.4658,4.0325,4.155,4.0816,4.1725,4.0457,4.3269,4.0666,4.4207,4.1844,4.2676,4.3123,4.9386,5.1486,5.0794,4.9192,5.2138,5.0726,5.1044,5.0639,4.5656,4.556,4.5606,4.6055]
["neg_6058","3,4,5-trihydroxy-6-(3-phenylpropoxy)oxane-2-carboxylic acid","metab_10955","-","HMDB0135312",311.113571855,"neg","M-H","C15H20O7",3.9918,0.0046,"-",60.5,-0.175223539054,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl glycosides",3.6261,4.0528,3.7614,3.0834,3.8487,3.0958,3.8238,3.9209,4.0165,4.0019,4.0102,3.855,3.9959,4.2083,4.2179,4.2309,3.9203,3.9116,4.1179,3.9863,3.9106,3.0187,3.8597,4.0121,3.9639,4.3673,3.9829,4.2007,4.1019,4.1138,4.0998,4.1287,4.0897,4.0783,4.052,4.0434]
["neg_6111","Seselin","metab_11004","C09312","HMDB0034257",455.153535988,"neg","2M-H","C14H12O3",3.9032,0.003,"-",71.1,7.72525868378,"523-59-1","-","-","-","-","-","Phenylpropanoids and polyketides","Coumarins and derivatives","Pyranocoumarins",4.6096,4.7165,4.5137,4.2697,4.4934,4.2984,4.6607,4.6978,4.4202,4.3393,4.1494,3.9682,4.2073,4.2798,4.3657,4.3417,4.6969,4.1028,4.6055,4.4794,4.6103,4.4569,4.6972,4.5865,4.7205,4.8663,4.8407,4.7314,4.9881,4.9665,4.9966,4.9159,4.6721,4.6811,4.6765,4.7081]
["neg_6114","Glucosyl (2E,6E,10x)-10,11-dihydroxy-2,6-farnesadienoate","metab_11007","-","HMDB0037823",477.233943142,"neg","M+FA-H","C21H36O9",3.9032,0.0018,"-",63.9,-0.445262072282,"204927-92-4","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Terpene glycosides",5.0552,5.3196,4.5019,4.3808,4.7512,4.2567,5.0665,5.0776,5.2971,4.6856,5.1964,4.6111,4.2139,4.8741,4.9139,4.9098,5.0126,4.4408,5.3445,4.6242,5.1353,4.7538,4.7871,5.1893,5.3566,5.6032,5.8101,5.1849,5.5862,5.4478,5.5279,5.471,5.2143,5.2055,5.2245,5.2295]
["neg_6126","Pisumionoside","metab_11017","-","HMDB0039947",449.2027900480001,"neg","M+FA-H","C19H32O9",3.8809,0.0011,"-",58.9,-0.112378433348,"371113-06-3","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Terpene glycosides",5.1407,5.312,4.8266,4.1596,4.9609,4.4346,5.2175,5.3671,4.9384,5.0489,5.4113,4.7595,4.6496,4.6584,4.9197,4.7683,5.1494,4.7117,5.0186,4.9462,5.1431,4.8497,5.167,5.0653,5.0632,5.3692,5.5389,5.3211,5.8541,5.2647,5.3579,5.2804,5.1108,5.1092,5.1195,5.1038]
["neg_6140","7(14)-Bisabolene-2,3,10,11-tetrol","metab_11029","-","HMDB0035918",317.196788147,"neg","M+FA-H","C15H28O4",3.8594,0.0044,"-",70.2,-0.639601743159,"122470-42-2","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Sesquiterpenoids",3.8902,4.0291,3.3049,2.7393,3.5013,2.7532,3.5468,3.8517,3.9655,3.9434,4.252,3.6544,3.5697,4.0213,4.1213,4.0577,3.8291,3.6331,3.9436,3.6065,3.8987,4.0585,3.8614,3.9028,3.8893,4.7075,4.7737,4.3018,4.6788,4.4969,4.5762,4.5777,4.285,4.2343,4.2482,4.2525]
["neg_6142","Isorhamnetin 4'-O-glucuronide","metab_11031","-","HMDB0041757",537.091695859,"neg","M+FA-H","C22H20O13",3.8594,0.0014,"-",74.6,6.30431605908,"-","-","-","-","-","-","Phenylpropanoids and polyketides","Flavonoids","Flavonoid glycosides",6.0563,5.5155,6.2126,4.0268,6.2028,4.8737,6.1945,6.5131,5.2152,6.1016,5.8752,5.3739,5.7627,3.5102,5.4159,4.4905,6.1718,6.4837,5.3283,6.4038,6.1141,4.3569,6.1149,6.1895,5.6165,3.1939,5.6293,6.4549,6.4415,5.5712,5.8331,5.696,5.9894,5.989,6.0038,6.0068]
["neg_6144","Jasmolone glucoside","metab_11033","-","HMDB0032870",387.166067733,"neg","M+FA-H","C17H26O7",3.8594,0.0011,"-",55.4,0.0341717895634,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",6.4987,6.6676,6.4451,6.2314,6.3663,6.2074,6.56,6.6504,6.3826,6.3307,6.2506,6.0403,6.1979,6.355,6.4217,6.3781,6.5957,6.1782,6.5921,6.5314,6.5819,6.5212,6.6323,6.5888,6.6169,6.96,6.8753,6.6428,7.0249,6.8768,6.9457,6.8856,6.6367,6.6358,6.643,6.6539]
["neg_6181","E-3174","metab_11063","C15554","HMDB0060553",457.117297012,"neg","M+Na-2H","C22H21ClN6O2",3.7934,0.005,"-",69.6,2.69992784228,"-","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Biphenyls and derivatives",2.5933,3.0064,2.3176,2.4391,2.4197,2.453,2.3705,2.7409,3.8262,3.947,4.3189,3.5737,4.168,4.4145,4.3337,4.3555,2.3875,2.818,3.0352,2.6845,3.0489,2.376,2.3931,2.589,4.4482,4.8886,4.6342,4.421,4.7556,4.7378,4.7602,4.7154,4.3399,4.3799,4.3401,4.3862]
["neg_6196","Annuionone C","metab_11074","-","HMDB0032689",269.139389803,"neg","M+FA-H","C13H20O3",3.7712,0.0017,"-",54.9,-0.256832269179,"155418-97-6","-","-","-","-","-","Organoheterocyclic compounds","Oxepanes","-",4.545,4.7491,4.3523,4.322,4.5506,4.2021,4.5078,4.6229,4.592,4.6156,4.7012,4.4546,4.4434,4.6742,4.7228,4.6499,4.4901,4.6913,4.6449,4.5233,4.8959,5.224,4.5444,4.7935,4.6878,5.1488,5.0357,4.7284,5.1083,4.9774,5.0221,5.0003,4.8309,4.8323,4.8189,4.8419]
["neg_6197","Tetrahydroaldosterone-3-glucuronide","metab_11075","C03033","HMDB0010357;LMST05010067",539.249780226,"neg","M-H","C27H40O11",3.7712,0.0032,"-",95.3,-0.0100691441061,"20605-81-6","-","-","map01100;map00040;map04976","Metabolism;Metabolism;Organismal Systems","Global and overview maps;Carbohydrate metabolism;Digestive system","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroidal glycosides",5.1231,5.4787,4.9277,5.1169,5.2368,4.8555,5.3673,5.3727,5.3313,5.2584,5.1107,5.1602,4.984,5.353,5.3651,5.3368,5.2994,5.3953,5.3674,5.2615,5.4843,5.9746,5.3454,5.4608,4.9881,5.4056,5.0396,5.1845,5.5408,5.342,5.3853,5.357,5.3658,5.3899,5.4083,5.4082]
["neg_6234","(S)-5,7-Dihydroxy-6,8-dimethylflavanone","metab_11110","-","HMDB0030694",329.103542129,"neg","M+FA-H","C17H16O4",3.7042,0.0067,"-",69.5,1.6904580867,"56297-79-1","-","-","-","-","-","Phenylpropanoids and polyketides","Flavonoids","Flavans",3.9134,4.0943,3.0842,3.05,4.6239,3.0639,3.3161,3.5808,3.0364,3.4837,3.8379,3.6496,3.9659,3.5236,3.6935,3.6048,3.1523,2.8902,3.9213,3.2272,3.7842,3.795,3.6311,3.8053,3.7909,4.3318,4.1346,3.5567,3.7213,3.9816,4.0182,3.9822,3.8759,3.8296,3.898,3.8506]
["neg_6297","Carboxy-ibuprofen","metab_11171","-","HMDB0060564",281.102978321,"neg","M+FA-H","C13H16O4",3.5932,0.0057,"-",54.7,-0.353828020224,"-","-","-","-","-","-","Phenylpropanoids and polyketides","Phenylpropanoic acids","-",2.9867,3.1572,2.5735,2.5604,2.5409,2.5742,3.0798,3.0574,2.9307,3.0235,3.3924,2.5482,3.0064,3.5457,3.4091,3.3906,2.9118,2.822,3.2421,2.8881,2.9186,3.446,2.8735,2.9951,3.2705,4.0796,4.0106,3.6575,4.2188,3.8993,3.9524,3.9578,3.5152,3.5331,3.5381,3.4869]
["neg_6314","Cynaroside A","metab_11188","-","HMDB0040532",443.1919750930001,"neg","M-H","C21H32O10",3.5716,0.0024,"-",50.8,-0.665685571968,"117804-06-5","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Terpene lactones",4.7027,5.0231,4.6354,4.25,4.6228,4.1221,4.7396,4.903,4.8786,4.7821,4.8891,4.6106,4.55,4.7771,4.8355,4.7687,4.84,4.6412,4.9408,4.764,4.8964,4.7708,4.8352,4.9068,4.9658,5.2617,5.2288,4.9278,5.2875,5.1547,5.2126,5.1764,4.9601,4.9603,4.9625,4.9888]
["neg_6316","Cortolone-3-glucuronide","metab_11190","-","HMDB0010320",541.265365091,"neg","M-H","C27H42O11",3.5716,0.0019,"-",88.3,-0.130264333302,"56162-46-0","-","-","-","-","-","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroidal glycosides",5.5666,5.8514,5.5969,5.6927,5.8271,5.3992,6.0147,5.8974,5.6784,5.7509,5.7601,5.6607,5.727,5.8391,5.8782,5.7924,5.8091,6.0042,6.007,5.9433,5.8556,6.3777,5.7295,5.9265,5.3371,5.7055,5.2429,5.3988,6.0373,5.7121,5.8163,5.7339,5.8573,5.8865,5.8723,5.8804]
["neg_6341","Tetranor-PGAM","metab_11214","-","-",309.134362139,"neg","M-H","C16H22O6",3.5275,0.0075,59.9,"-",0.000479013701409,"-","-","-","-","-","-","-","-","-",2.0085,3.1136,1.9528,2.0736,2.0543,2.0874,2.0053,2.8506,3.4019,3.3535,3.5047,3.1264,2.5391,3.2633,3.4824,3.2001,2.0222,3.2024,3.1995,2.5817,3.1775,3.4104,2.2362,3.2109,3.5597,4.3468,4.1432,3.6035,2.9796,3.6684,3.784,3.7262,3.5176,3.4929,3.4467,3.4981]
["neg_6422","Estrone glucuronide","metab_11282","C11133","HMDB0004483",481.161430383,"neg","M+Cl","C24H30O8",3.4406,0.0084,"-",57.3,-4.56939258953,"2479-90-5","-","-","map00140","Metabolism","Lipid metabolism","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroidal glycosides",5.0559,5.287,4.8289,4.596,4.9248,4.5654,4.843,5.1195,4.8957,4.7888,5.0246,4.7209,4.9426,5.1307,5.0892,5.0745,5.0131,4.8256,5.137,5.1126,5.2274,3.2409,5.0256,5.1739,4.7653,5.3783,5.292,4.9927,5.3028,5.2128,5.2552,5.2368,5.0263,5.0759,5.1313,5.1267]
["neg_6437","Polyethylene, oxidized","metab_11295","-","HMDB0032472",243.123393581,"neg","M-H","C12H20O5",3.4196,0.0016,"-",61,-1.65372838975,"68441-17-8","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",4.8715,5.0296,4.6213,4.5948,4.7672,4.5023,4.7666,4.9351,5.1086,5.17,5.2855,4.8448,4.8996,5.0126,5.1638,5.0437,4.8026,4.7882,4.8502,4.792,5.0106,5.1581,4.8878,4.941,5.0426,5.4162,5.3612,5.0781,5.5374,5.3001,5.3828,5.3413,5.1198,5.1027,5.1201,5.1238]
["neg_6502","2beta,9xi-Dihydroxy-8-oxo-1(10),4,11(13)-germacratrien-12,6alpha-olide","metab_11356","-","HMDB0036662",259.097393275,"neg","M-H2O-H","C15H18O5",3.3365,0.002,"-",50.8,-0.680582159792,"-","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Terpene lactones",4.3725,4.5425,4.1962,3.8234,4.3936,3.65,4.4923,4.4209,4.3376,4.2038,4.484,3.8975,3.9939,4.2492,4.2741,4.2887,4.3012,3.9989,4.5573,4.0934,4.3396,4.3745,4.3725,4.3922,4.3248,4.5825,4.5467,4.3145,4.8258,4.5774,4.6564,4.6137,4.4122,4.4183,4.4145,4.3951]
["neg_6503","(S)-9-Hydroxy-10-undecenoic acid","metab_11357","-","HMDB0032662;LMFA01050436",245.139063033,"neg","M+FA-H","C11H20O3",3.3365,0.0018,"-",65.3,-1.92033029668,"-","-","-","-","-","-","Organic acids and derivatives","Hydroxy acids and derivatives","Medium-chain hydroxy acids and derivatives",5.221,5.3664,5.0016,4.7626,5.107,4.758,5.1474,5.2636,5.2768,5.4093,5.4526,5.0906,5.0808,5.1867,5.3639,5.2265,5.1482,5.0358,5.2023,5.1367,5.3076,5.3605,5.2815,5.2539,5.2127,5.6117,5.598,5.3002,5.7067,5.5181,5.5794,5.5489,5.3679,5.3459,5.3456,5.3613]
["neg_6542","Neuromedin N (1-4)","metab_11394","-","HMDB0013021",525.270519368,"neg","M+Na-2H","C26H40N4O6",3.2924,0.0061,"-",52.5,2.11489207893,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",5.1924,5.4094,4.9933,4.9603,4.9385,4.5959,4.9088,5.2141,5.4464,5.2959,5.2187,5.0523,4.9235,5.1331,5.2902,5.1721,5.0046,5.466,5.1786,5.1533,4.0094,5.3332,5.1654,4.9313,3.82,4.1731,3.8414,3.8796,4.1704,4.0746,4.0504,4.0071,5.0062,5.0657,5.0879,5.0709]
["neg_6575","4-Nitrophenol","metab_11423","C06813;C00870","HMDB0001232;HMDB0062627;HMDB0041950",138.018491094,"neg","M-H","C6H5NO3",3.2503,0.0053,63.4,"-",-8.45517992374,"100-02-7","-","-","-","-","-","Benzenoids","Phenols","Nitrophenols",4.9479,4.635,4.891,5.3527,5.0945,5.3618,4.931,4.6786,4.8945,4.902,4.6383,5.1701,5.1213,4.4778,4.5175,4.5903,4.862,4.5764,4.5319,4.6785,4.6292,4.4945,4.9018,4.5409,5.001,4.4819,4.5513,4.8803,4.6487,4.8265,4.718,4.7708,4.7178,4.6767,4.6584,4.6564]
["neg_6576","Gamma-CEHC","metab_11424","-","HMDB0001931",263.128787651,"neg","M-H","C15H20O4",3.2503,0.0019,66.4,"-",-0.359802325433,"178167-75-4","-","-","-","-","-","Organoheterocyclic compounds","Benzopyrans","1-benzopyrans",4.7589,4.7649,4.4543,4.1385,4.673,3.869,4.652,4.6731,4.6053,4.5784,4.7279,4.0968,4.1653,4.3808,4.5475,4.4126,4.5577,4.1257,4.7414,4.24,4.5171,4.602,4.6682,4.568,4.7041,4.8324,4.8545,4.6865,5.0508,4.8377,4.8869,4.8625,4.6553,4.6446,4.6405,4.6627]
["neg_6577","[4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)phenyl]oxidanesulfonic acid","metab_11425","-","HMDB0141213",321.043521612,"neg","M-H","C15H14O6S",3.2503,0.0029,"-",75.5,-0.966064292712,"-","-","-","-","-","-","Phenylpropanoids and polyketides","Isoflavonoids","Isoflavans",4.6447,5.6274,4.9861,4.2394,4.9426,3.9613,4.9843,5.2865,4.4867,5.0108,5.2233,5.0136,5.1602,5.7233,5.6534,5.6253,5.1938,5.3381,5.2302,5.6943,5.2843,5.7091,5.2445,5.478,4.5327,5.212,4.9484,4.6813,5.0391,4.8005,4.9084,4.8613,5.4157,5.3877,5.3718,5.3963]
["neg_6602","[3-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid","metab_11447","-","HMDB0135131",337.038684646,"neg","M-H","C15H14O7S",3.2295,0.0016,"-",55.9,-0.185502303099,"-","-","-","-","-","-","Phenylpropanoids and polyketides","Flavonoids","Flavans",4.71,5.0349,4.4674,3.7219,4.4732,4.5994,4.5691,4.8483,4.4077,4.5455,5.0998,4.3506,4.3295,5.4954,5.4032,5.3814,4.7095,5.4242,5.3174,4.9414,5.3245,5.3202,4.4565,5.3833,4.6672,5.5027,5.1978,4.9636,5.0575,5.0082,5.0694,5.0545,5.2037,5.2023,5.1824,5.199]
["neg_6640","17-beta-Estradiol-3-glucuronide","metab_11478","C05503;C03033","HMDB0006224;LMST05010058",483.1770460180001,"neg","M+Cl","C24H32O8",3.1857,0.0103,"-",87.1,-4.62565822812,"-","-","-","map01100;map00040;map00140;map04976","Metabolism;Metabolism;Metabolism;Organismal Systems","Global and overview maps;Carbohydrate metabolism;Lipid metabolism;Digestive system","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroidal glycosides",4.3224,5.1183,4.0028,4.1629,4.3173,3.524,4.7091,4.5783,4.1173,4.3014,4.6203,4.3448,3.8842,4.8885,4.7734,4.7701,3.9187,4.5093,4.5683,4.3235,4.5156,3.4468,4.3896,4.523,4.86,4.8318,4.7699,4.279,5.1008,4.851,4.9586,4.8198,4.6454,4.7414,4.6755,4.765]
["neg_6674","Tavulin","metab_11510","-","HMDB0036773",285.113164521,"neg","M+Na-2H","C15H20O4",3.1645,0.0052,"-",85,8.84991004415,"71030-09-6","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Terpene lactones",4.9799,4.8242,4.9336,3.8088,4.3292,4.2961,4.3561,4.9037,4.7435,5.0887,4.836,4.5214,4.6582,5.2168,5.1989,5.1948,4.7131,4.9783,5.2798,4.7475,4.7996,5.5148,4.9243,5.0277,3.9113,4.3556,4.8399,4.2055,4.2867,4.2615,4.2777,4.354,4.9984,5.0176,4.9746,5.0461]
["neg_6695","(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one","metab_11529","-","HMDB0038736",287.149938263,"neg","M+FA-H","C13H22O4",3.1423,0.0041,"-",78.2,-0.304731010375,"-","-","-","-","-","-","-","-","-",4.3588,4.604,4.2296,3.8339,4.2773,3.8322,4.1635,4.473,4.2222,4.3727,4.4664,4.1562,4.1972,4.4087,4.4758,4.4057,4.1681,4.2103,4.3242,4.4138,4.4334,4.6062,4.313,4.4109,4.4263,4.8672,4.9175,4.5194,4.9771,4.7549,4.8215,4.8131,4.5442,4.5792,4.5283,4.5588]
["neg_6717","3-Oxodecanoic acid","metab_11549","-","HMDB0010724",231.123297467,"neg","M+FA-H","C10H18O3",3.1202,0.0045,"-",68.1,-2.68549515855,"-","-","-","-","-","-","Organic acids and derivatives","Keto acids and derivatives","Medium-chain keto acids and derivatives",3.7308,3.9156,3.503,3.4364,3.6549,3.2478,3.589,3.8026,3.9658,3.9845,4.1799,3.6131,3.6692,3.8923,4.0104,3.9182,3.7042,3.6231,3.8522,3.5805,3.911,3.9381,3.7904,3.8696,4.041,4.408,4.3575,4.0154,4.508,4.3083,4.3601,4.3478,4.0388,4.0454,4.0019,4.0456]
["neg_6736","[6]-Gingerdiol 3,5-diacetate","metab_11566","-","HMDB0040568",425.218202181,"neg","M+FA-H","C21H32O6",3.0977,0.0116,"-",69.6,0.290797975724,"143615-75-2","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty alcohol esters",3.6586,4.0277,3.5317,3.5912,3.9379,3.2242,3.7457,3.9271,3.8549,4.009,3.8087,3.6625,3.5921,3.6666,3.8919,3.7405,3.6791,4.049,4.0012,3.9081,3.7446,4.5041,4.1022,3.9468,3.3226,3.4965,3.3653,3.6398,3.9634,3.7262,3.6974,3.7589,3.779,3.8678,3.7565,3.8344]
["neg_6738","4,5-Dihydrovomifoliol","metab_11568","-","HMDB0040615",271.155063844,"neg","M+FA-H","C13H22O3",3.0977,0.0009,"-",57.6,-0.14852466401,"142173-08-8","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Sesquiterpenoids",4.9004,4.963,4.5927,4.5529,4.8174,4.4557,4.8567,4.8857,5.2008,5.3207,5.3448,4.9597,4.8751,5.0422,5.235,5.0767,4.9086,4.6406,4.9293,4.6954,4.9173,5.027,4.9491,4.9059,5.0254,5.3183,5.3706,5.0632,5.3716,5.2267,5.2695,5.2715,5.1037,5.0925,5.0957,5.1024]
["neg_6782","Tanacetol B","metab_11612","-","HMDB0035075",317.175590059,"neg","M+Na-2H","C17H28O4",3.0534,0.0059,"-",63,7.30206627905,"86787-28-2","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Sesquiterpenoids",2.9413,3.3331,2.4297,2.3617,2.9866,2.3756,3.4057,3.2666,2.7239,3.6445,3.351,2.6449,2.4639,3.4011,3.5499,3.3823,3.0981,3.3859,3.0657,3.2035,3.3387,4.2213,3.571,3.2031,2.7249,2.9253,2.3787,2.9872,3.0545,2.8504,2.924,2.9891,3.3455,3.3171,3.318,3.3643]
["neg_6871","Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate","metab_11696","-","HMDB0035136",361.150401892,"neg","M+FA-H","C15H24O7",2.9682,0.0039,"-",69.5,-0.0129197680233,"261949-43-3","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.4942,4.9547,4.6193,4.2109,4.5757,4.1781,4.668,4.7781,4.8888,4.5136,5.153,4.5259,4.4936,5.1175,5.0184,4.9851,4.7163,4.8316,4.9428,4.8223,5.0749,4.8317,4.4779,5.0273,5.1919,5.7009,5.6516,5.1155,5.6209,5.4812,5.5294,5.5546,5.2174,5.2255,5.1986,5.255]
["neg_6908","5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone","metab_11730","-","HMDB0029185",253.071331035,"neg","M+FA-H","C11H12O4",2.9251,0.0076,"-",52.9,-2.06993357846,"-","-","-","-","-","-","Benzenoids","Phenols","Benzenediols",3.5606,4.0532,3.2269,3.3725,3.6337,3.0577,3.6067,3.6887,3.4128,3.2945,3.7139,3.6608,3.3696,3.8456,3.6777,3.7156,3.6672,3.6746,3.8309,3.3869,4.0566,3.9775,3.2721,3.7984,3.5885,4.3651,4.1078,3.8805,4.3582,4.1034,4.1758,4.189,3.882,3.8361,3.8579,3.9152]
["neg_6909","N(6)-(1,2-dicarboxyethyl)AMP","metab_11731","C03794","HMDB0059653",508.073049383,"neg","M+FA-H","C14H18N5O11P",2.9251,0.0078,"-",61.5,1.7350723922,"-","-","-","map01100;map00250;map00230","Metabolism;Metabolism;Metabolism","Global and overview maps;Amino acid metabolism;Nucleotide metabolism","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine ribonucleotides",4.4066,4.7069,4.2256,3.9453,4.4723,3.9614,3.9685,4.6926,4.6808,4.379,4.27,4.3824,4.4995,4.5498,4.4742,4.5214,4.4829,4.5761,4.7601,4.6382,4.7778,3.9205,4.6907,4.7,4.6069,4.9169,4.8438,4.8015,4.6778,4.8524,4.891,4.8627,4.6331,4.7193,4.721,4.7109]
["neg_6911","NNAL-N-glucuronide","metab_11733","C19606","HMDB0060498",385.1506987180001,"neg","M-H","C16H24N3O8+",2.9251,0.0031,"-",73.7,4.23509615809,"-","-","-","map05204;map00980","Human Diseases;Metabolism","Cancers: Overview;Xenobiotics biodegradation and metabolism","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.1655,4.6684,4.5173,3.786,4.1045,3.8118,4.2581,4.5691,4.4854,4.3151,4.5528,4.2005,4.3128,4.8062,4.6688,4.7158,4.2695,4.4962,4.6064,4.735,4.6747,4.5153,4.3593,4.6456,4.3921,4.7915,4.6162,4.1835,4.7566,4.5888,4.729,4.653,4.5937,4.6097,4.6308,4.6255]
["neg_6913","{[3-(2-hydroxyphenyl)prop-2-en-1-yl]oxy}sulfonic acid","metab_11735","-","HMDB0134048",229.017032223,"neg","M-H","C9H10O5S",2.9251,0.003,"-",53.2,-2.54652233237,"-","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","Styrenes",4.4418,5.0402,4.3648,3.8433,4.4624,3.6692,4.4334,4.7602,4.5034,4.606,5.0575,4.353,4.4844,5.3433,5.2577,5.2512,4.762,4.9713,5.28,4.8225,5.1577,5.2226,4.6288,5.1825,4.6338,5.3133,5.369,4.6345,5.1146,4.8686,5.0336,4.9632,5.1002,5.0775,5.0643,5.0617]
["neg_6961","9-Oxo-nonanoic acid","metab_11774","-","HMDB0094711;LMFA01060160",217.107517459,"neg","M+FA-H","C9H16O3",2.8819,0.0027,"-",71.5,-3.6591874521,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",4.8728,5.1468,4.5999,4.6064,4.8035,4.3935,4.7725,4.9195,4.6669,4.7752,4.9301,4.6593,4.524,4.8328,4.9101,4.8167,4.8558,4.5622,4.9798,4.687,5.0826,5.0082,4.8863,5.0336,4.9434,5.4872,5.4774,5.1151,5.5859,5.3655,5.4459,5.4142,5.0898,5.12,5.1041,5.1254]
["neg_7027","(2-benzyl-3-oxobutoxy)sulfonic acid","metab_11835","-","HMDB0133706",303.054279107,"neg","M+FA-H","C11H14O5S",2.8172,0.0031,"-",59,-0.458466637329,"-","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","-",3.9953,4.2949,4.4028,3.6951,3.7233,3.4724,3.8749,4.4052,3.9431,3.8626,4.4255,3.7338,4.1279,4.1519,4.2124,4.0732,4.3435,4.5485,4.5383,4.797,4.2267,4.4486,3.9733,4.5143,4.07,4.3776,4.2805,4.0133,4.2755,4.0698,4.1903,4.0982,4.2581,4.2746,4.2728,4.2955]
["neg_7031","Indolylacryloylglycine","metab_11839","-","HMDB0006005",243.077165834,"neg","M-H","C13H12N2O3",2.8172,0.0021,"-",59.5,-1.43387615481,"3475-68-1","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",5.6955,5.9945,5.4575,5.4921,5.6,5.266,5.8498,5.798,5.7578,5.7056,5.8392,5.7,5.5396,5.9508,5.9159,5.8955,5.6698,5.5686,5.7585,5.5729,5.8366,6.0021,5.4817,5.7944,5.8529,5.6308,5.5194,5.5548,5.9784,5.7615,5.8292,5.7461,5.8106,5.8049,5.7797,5.806]
["neg_7091","Trandolaprilat","metab_11893","C21515","HMDB0060583",423.187473951,"neg","M+Na-2H","C22H30N2O5",2.751,0.006,"-",51.6,-6.62813528073,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.3637,4.2502,4.0501,3.0934,4.424,3.7106,4.3788,4.6215,4.3622,4.3435,4.947,3.9761,4.1949,4.3431,4.2468,4.2295,4.0632,4.1657,4.198,4.1983,4.4421,4.2206,4.0275,4.3521,4.1303,4.5963,4.6151,4.2621,5.0164,4.4602,4.551,4.5253,4.3175,4.3712,4.3751,4.3842]
["neg_7093","Dihydronaringenin-O-sulphate","metab_11895","-","HMDB0059996",335.023008136,"neg","M-H2O-H","C15H14O8S",2.751,0.0051,"-",66.8,-0.251806154235,"-","-","-","-","-","-","Phenylpropanoids and polyketides","Linear 1,3-diarylpropanoids","Chalcones and dihydrochalcones",3.6062,4.5181,3.7323,3.5555,2.9248,2.9581,3.9002,4.1666,2.894,3.1627,4.5184,3.1201,3.3655,4.8419,4.7024,4.6792,3.5201,3.4446,3.9703,4.1488,3.7929,4.6881,3.2051,3.9807,3.8385,4.4565,4.5239,3.9272,4.6499,4.1668,4.3218,4.3131,4.3259,4.3211,4.3762,4.3528]
["neg_7139","6-(5-ethyl-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid","metab_11937","-","HMDB0128028",311.077269536,"neg","M-H2O-H","C14H18O9",2.7066,0.0049,"-",56.7,0.0863461102186,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",3.7423,3.9837,3.6476,3.4698,3.5583,3.2389,3.792,3.827,3.8778,3.8685,3.9489,3.6867,3.6612,4.2417,4.1366,4.1513,3.7028,3.559,4.0709,3.628,3.9572,2.076,3.8261,3.9377,4.2554,4.7349,5.0493,3.9334,4.8956,4.602,4.7415,4.7733,4.2961,4.2639,4.32,4.3099]
["neg_7162","Undecanedioic acid","metab_11960","-","LMFA01170007;HMDB0000888",261.134153165,"neg","M+FA-H","C11H20O4",2.6848,0.0009,"-",59.7,-0.966170537783,"1852-04-6","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",4.0729,4.3435,3.7878,3.6375,4.0017,3.5949,3.9937,4.1312,4.312,4.2791,4.5271,4.0766,4.0394,4.2173,4.3449,4.191,3.8984,3.696,4.1813,3.7976,4.1581,4.0958,4.0618,4.1239,4.2523,4.7171,4.7097,4.3664,4.8686,4.5944,4.6839,4.6652,4.3484,4.3423,4.3438,4.3529]
["neg_7231","L-Phenylalanine","metab_12022","C00079","HMDB0000159",164.070670132,"neg","M-H","C9H11NO2",2.5982,0.0032,79.2,"-",-6.25175361867,"63-91-2","Peptides","Amino acids","map01100;map04978;map01210;map02010;map01230;map00360;map04974;map00970;map00400;map05230","Metabolism;Organismal Systems;Metabolism;Environmental Information Processing;Metabolism;Metabolism;Organismal Systems;Genetic Information Processing;Metabolism;Human Diseases","Global and overview maps;Digestive system;Global and overview maps;Membrane transport;Global and overview maps;Amino acid metabolism;Digestive system;Translation;Amino acid metabolism;Cancers: Overview","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",3.936,4.2121,3.8401,3.4997,4.0799,3.6495,3.9033,4.072,4.0932,4.0393,4.1311,3.8864,3.7164,4.0632,4.104,4.0173,4.1457,4.0345,4.1802,4.066,4.1072,4.2655,4.0979,4.1246,4.1625,4.3032,4.3028,4.1881,4.4278,4.3043,4.3274,4.3046,4.1546,4.1683,4.1368,4.1366]
["neg_7273","6-(4-ethyl-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid","metab_12060","-","HMDB0124984",313.092725818,"neg","M-H","C14H18O8",2.535,0.0046,"-",65.9,-0.526214570111,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",3.9664,4.2949,4.4557,4.1762,3.8232,3.9004,4.659,4.496,4.2012,4.0307,4.5356,4.0122,4.2253,4.2188,4.228,4.2233,3.9055,4.1968,4.3663,4.168,4.3682,3.5247,4.0446,4.2776,4.0188,4.1975,4.8324,3.9434,3.6763,4.0598,4.005,4.1718,4.2648,4.2567,4.2684,4.3072]
["neg_7281","1,4-Ipomeadiol","metab_12068","-","HMDB0030471",215.091775602,"neg","M+FA-H","C9H14O3",2.514,0.0018,"-",56.8,-4.24220779687,"53011-73-7","-","-","-","-","-","Organoheterocyclic compounds","Heteroaromatic compounds","-",4.544,4.8962,4.4116,4.5658,4.5298,4.2041,4.7993,4.6934,4.2393,4.4204,4.6028,4.4883,4.4615,4.6678,4.5951,4.5762,4.4613,4.3907,4.5379,4.5334,4.8123,4.8141,4.5383,4.703,4.5174,5.1496,5.0356,4.7555,5.232,5.0532,5.0684,5.0823,4.7781,4.7996,4.7897,4.7794]
["neg_7287","(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside","metab_12073","-","HMDB0041187",263.113567565,"neg","M-H","C11H20O7",2.4932,0.0133,"-",62.1,-0.223312577444,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl glycosides",2.6778,3.2596,3.5674,3.7168,2.7239,2.7572,3.0412,3.4368,3.3161,4.2097,3.5536,3.6196,4.2696,4.4737,4.4185,4.4746,3.6201,2.9729,3.4743,3.9422,3.5271,2.6802,3.9532,3.1797,4.5662,3.5309,3.2163,3.8128,3.8135,3.8397,4.0604,3.6778,4.1458,4.0054,4.1048,4.0437]
["neg_7296","Phenylalanyl-Gamma-glutamate","metab_12082","-","HMDB0029009",314.114431221,"neg","M+Na-2H","C14H19N3O4",2.4727,0.0073,"-",51.6,7.52990924711,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",3.7184,2.8384,2.7501,2.8719,2.8524,2.8858,2.8031,2.8265,2.8159,3.3243,2.8241,2.8346,2.8106,4.23,4.0308,4.2798,2.8201,2.7121,2.7731,2.8088,2.8111,4.8109,2.8257,2.7811,4.1809,3.1157,3.4919,3.6953,3.7765,3.8527,3.9639,3.6093,3.8789,3.8716,3.8065,3.8582]
["neg_7300","Thiamine","metab_12086","C00378","HMDB0000235",286.089468271,"neg","M+Na-2H","C12H17N4OS+",2.4727,0.0019,"-",62.5,9.40456738158,"59-43-8","Vitamins and Cofactors","Vitamins","map00730;map01100;map02010;map04122;map04977","Metabolism;Metabolism;Environmental Information Processing;Genetic Information Processing;Organismal Systems","Metabolism of cofactors and vitamins;Global and overview maps;Membrane transport;Folding, sorting and degradation;Digestive system","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",4.8995,4.6611,4.7915,4.4334,4.6761,4.6401,4.8371,4.7666,4.9121,4.7965,4.7995,4.6961,4.6396,4.6488,4.7075,4.6482,4.7612,4.8364,4.709,4.8619,4.7853,4.3133,4.8175,4.7861,4.452,4.4791,4.5801,4.7238,4.4649,4.5707,4.5164,4.5607,4.6993,4.6905,4.7093,4.7133]
["neg_7321","6-(4-ethyl-5-hydroxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid","metab_12105","-","HMDB0128044",325.092666525,"neg","M-H2O-H","C15H20O9",2.4523,0.0033,"-",82.5,-0.652615377352,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.1057,5.3329,5.1106,4.7559,5.3173,4.7243,5.1602,5.1695,5.1574,5.3065,5.4368,5.2554,5.3823,5.5043,5.4415,5.4566,5.0662,5.0509,5.2129,5.157,5.4592,4.6901,5.1897,5.3264,5.5514,5.5945,5.3124,5.321,5.5369,5.5463,5.5992,5.512,5.3643,5.4045,5.3733,5.3578]
["neg_7333","3,3-Dimethylglutaric acid","metab_12116","-","HMDB0002441",159.065143423,"neg","M-H","C7H12O4",2.4335,0.0025,66.4,"-",-7.11552842841,"4839-46-7","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",3.8435,4.3704,3.6008,3.9208,4.442,3.8961,4.1644,3.9697,3.8253,4.0413,4.0169,3.8112,3.8439,3.8977,3.9918,3.8663,3.6673,3.6008,3.8418,3.8675,3.8235,3.982,3.9852,3.8136,4.5765,4.7413,4.5991,4.445,4.826,4.6803,4.7138,4.6668,4.2833,4.3034,4.2967,4.3128]
["neg_7352","Perilloside B","metab_12135","-","HMDB0040465",373.150298445,"neg","M+FA-H","C16H24O7",2.4121,0.0021,"-",59.8,-0.327688904734,"-","-","-","-","-","-","Lipids and lipid-like molecules","Prenol lipids","Terpene glycosides",3.6246,4.6219,3.7717,3.6008,3.4156,3.2045,3.8354,4.1224,4.0533,4.1767,4.0969,4.3101,3.5351,4.6672,4.5944,4.5779,3.7497,3.8975,4.5089,3.9262,3.92,2.381,3.7708,4.1802,4.2502,4.4564,4.6098,4.2656,4.6986,4.4277,4.4899,4.5249,4.3557,4.375,4.3511,4.3582]
["neg_7477","Acetyl-DL-Leucine","metab_12252","C02710","HMDB0011756",172.096935286,"neg","M-H","C8H15NO3",2.309,0.0006,81.4,"-",-5.6706961258,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",5.2556,5.5392,5.2431,4.8576,5.449,5.1075,5.3034,5.4963,5.5874,5.3926,5.607,5.3116,5.0897,5.5144,5.5379,5.5003,5.4898,5.5763,5.5756,5.5026,5.4776,5.5956,5.4823,5.5276,5.4009,5.4627,5.5655,5.3086,5.5908,5.4125,5.4933,5.4642,5.5059,5.5032,5.5116,5.508]
["neg_7494","1-Octen-3-yl primeveroside","metab_12267","-","HMDB0032960;LMFA13010064",403.197207242,"neg","M-H2O-H","C19H34O10",2.2887,0.0032,"-",83.5,-0.352720280615,"209863-01-4","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl glycosides",4.3733,4.7239,4.6235,4.2565,4.7335,3.9147,4.6382,4.7601,4.4648,4.5816,4.9535,4.4897,4.9343,4.9623,4.9176,4.8916,4.5003,4.7528,4.6998,4.961,4.8748,4.9997,4.4705,4.8591,5.1507,5.3854,5.1714,5.0467,5.4013,5.2659,5.3537,5.3211,4.9975,5.0113,5.0377,5.0329]
["neg_7495","Panaquinquecol 4","metab_12268","-","HMDB0038939",295.129693941,"neg","M+Na-2H","C17H22O3",2.2887,0.0015,"-",53.7,-6.81523513358,"145427-82-3","-","-","-","-","-","Organooxygen compounds","Carbonyl compounds","Alpha,beta-unsaturated carbonyl compounds",5.0076,5.2555,4.8604,4.6875,4.9304,4.5037,5.0044,5.1124,4.9617,4.9012,5.0318,4.8791,4.8524,5.1676,5.1262,5.1228,4.9927,4.738,5.2355,4.9422,5.1413,5.3366,5.1182,5.1506,4.8934,5.2384,5.285,4.9212,5.3067,5.1754,5.2547,5.2551,5.1551,5.1414,5.1339,5.1441]
["neg_7581","3,4,5-trihydroxy-6-{[1-(4-methoxyphenyl)pentan-3-yl]oxy}oxane-2-carboxylic acid","metab_12339","-","HMDB0133009",415.160917151,"neg","M+FA-H","C18H26O8",2.2045,0.0033,"-",78.9,-0.144555099417,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl glycosides",4.5246,4.7406,4.7088,3.9739,4.652,4.0204,4.4918,4.8346,4.5046,4.8377,4.9562,4.5423,4.8297,5.1455,5.0828,5.0213,4.5514,4.6542,4.7174,4.941,5.0041,5.1141,4.5587,4.9338,5.4734,5.7961,5.6584,5.481,5.8131,5.6862,5.7242,5.7402,5.3163,5.3354,5.327,5.3635]
["neg_7599","4-phenylbutanic acid-O-sulphate","metab_12356","-","HMDB0059983",289.03858777,"neg","M+FA-H","C10H12O5S",2.1855,0.0027,"-",65.3,-0.653917985373,"-","-","-","-","-","-","Benzenoids","Benzene and substituted derivatives","-",4.0611,4.3677,4.2045,3.2297,4.1789,3.5778,4.022,4.4099,4.4839,4.5774,5.2575,4.2766,4.4237,5.1028,5.0919,4.9934,4.3157,4.7065,4.5519,4.6206,4.7183,4.6863,4.3094,4.742,4.3158,5.4392,5.3061,4.5556,5.5114,5.1183,5.2674,5.2637,5.0269,5.0436,5.0486,5.065]
["neg_7600","Seryltyrosine","metab_12357","-","HMDB0029051",249.087592663,"neg","M-H2O-H","C12H16N2O5",2.1855,0.0021,"-",55.6,-1.81956980171,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.442,4.8378,4.5733,3.6961,4.7844,4.0185,4.555,4.8438,4.4264,4.736,5.0929,4.7046,4.5106,5.6158,5.4545,5.5298,4.9501,4.8147,5.1741,4.966,4.9641,5.3011,4.6365,5.041,4.6178,4.9581,5.0408,4.6163,5.1733,4.8635,4.9444,4.9253,5.1619,5.1929,5.1765,5.181]
["neg_7608","Marmelolactone A","metab_12361","-","HMDB0036042",211.09705529,"neg","M+FA-H","C10H14O2",2.1654,0.008,"-",58.8,-3.1744135193,"74133-35-0","-","-","-","-","-","Organoheterocyclic compounds","Lactones","Gamma butyrolactones",3.5554,3.4225,2.5382,3.2638,3.2386,2.1571,3.5895,2.8432,3.8135,3.6753,3.8156,3.1963,3.4492,2.0742,3.1146,3.52,3.0711,1.9846,2.96,2.9817,2.9336,2.0804,3.182,2.4326,4.3125,4.5215,4.4252,4.2815,4.7821,4.5342,4.5962,4.5668,3.9896,4.0374,4.0381,4.0805]
["neg_7715","Acetaminophen glucuronide","metab_12458","-","HMDB0010316",308.077405036,"neg","M-H2O-H","C14H17NO8",2.083,0.0022,"-",72.1,-0.520796328344,"16110-10-4","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.9435,5.1243,5.1143,4.6147,4.8332,4.5412,5.0011,5.1328,5.0076,5.0286,5.2294,4.7777,4.6668,4.8092,4.96,4.782,5.1463,5.3022,5.1345,5.4617,5.1217,2.5967,5.1291,5.2008,5.3631,5.2587,5.2057,5.2353,5.244,5.2347,5.2773,5.2559,5.1183,5.1293,5.1047,5.1008]
["neg_7742","Alpha-D-Galacturonic acid","metab_12483","-","-",193.034578797,"neg","M-H","C6H10O7",2.0629,0.0048,56.1,"-",-4.10955285341,"-","-","-","-","-","-","-","-","-",4.096,3.9299,4.1338,3.9803,4.2492,3.8854,4.6134,4.2803,4.0654,4.319,4.1105,4.0064,4.6123,4.8513,4.7764,4.8,4.1528,4.817,4.8348,4.1446,4.7473,3.1058,4.5411,4.7415,4.4053,4.2454,4.4131,4.5048,4.0538,4.2696,4.2182,4.2593,4.5578,4.5079,4.5356,4.5628]
["neg_7743","Indoxyl glucuronide","metab_12484","-","HMDB0010319",354.082895144,"neg","M+FA-H","C14H15NO7",2.0629,0.0018,"-",82.6,-0.51619686647,"35804-66-1","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.0205,4.8237,5.3006,4.5305,4.94,4.4552,5.118,5.1705,4.9151,4.725,5.3577,4.5729,4.5199,5.0182,5.0043,5.0072,5.121,5.2816,5.6194,4.8743,5.5104,3.2781,4.8236,5.5264,4.7558,5.0378,5.0332,4.5895,4.4287,4.7903,4.8171,4.8289,5.047,5.06,5.0472,5.0686]
["neg_7768","3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)propoxy]oxane-2-carboxylic acid","metab_12504","-","HMDB0135749",387.129489351,"neg","M+FA-H","C16H22O8",2.0197,0.0036,"-",68.3,-0.529564404916,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl glycosides",4.1254,4.3228,4.1043,3.9059,4.257,3.8864,4.3339,4.2042,4.4572,4.2489,4.6113,4.1335,4.3343,4.3562,4.3691,4.3251,4.0187,3.7746,4.2406,4.2364,4.2244,4.2093,4.0264,4.2065,4.8998,5.0168,4.9686,4.7041,5.1698,4.9982,5.0267,5.0075,4.6025,4.6172,4.5716,4.5969]
["neg_7817","3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione","metab_12548","-","HMDB0034887",148.039222233,"neg","M-H2O-H","C8H9NO3",1.9577,0.0093,"-",73.2,-7.06220504167,"-","-","-","-","-","-","Organoheterocyclic compounds","Isoindoles and derivatives","Isoindolines",4.0344,3.848,3.8897,4.0444,3.9622,3.8878,4.0296,3.952,3.9539,3.9023,4.0513,4.0969,4.0766,3.6716,3.7532,3.9169,4.182,3.8626,3.6659,3.8745,3.8172,5.0636,3.8259,3.6195,3.8019,3.7775,3.6547,4.0499,3.8256,3.9119,3.8169,3.8264,4.219,4.1226,4.165,4.1262]
["neg_7819","Xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid","metab_12550","-","HMDB0035514",236.055755214,"neg","M+FA-H","C10H9NO3",1.9577,0.0081,"-",68.5,-3.61569250974,"2971-31-5","-","-","-","-","-","Organoheterocyclic compounds","Indoles and derivatives","Indolyl carboxylic acids and derivatives",4.2826,4.223,4.0234,3.6039,4.1665,3.5258,4.2437,4.1663,4.4508,4.3465,4.6766,4.2359,4.1249,4.222,4.2713,4.2372,3.8864,2.7705,4.0371,3.5883,3.5931,3.9885,4.1039,3.8029,4.4828,4.6636,4.5961,4.491,4.7971,4.5456,4.6543,4.6259,4.3137,4.3701,4.273,4.3062]
["neg_7849","Cassiaside","metab_12578","-","HMDB0033913",441.061267799,"neg","M+K-2H","C20H20O9",1.9216,0.0105,"-",61.4,4.77681446953,"123914-49-8","-","-","-","-","-","Organoheterocyclic compounds","Naphthopyrans","Naphthopyranones",5.2167,4.8337,5.1877,5.3763,5.245,5.1315,5.1489,4.9835,5.1978,5.2642,5.0504,5.3446,5.3887,4.8002,4.7626,5.0074,5.1487,4.7426,4.6204,4.9409,4.899,4.579,5.1931,4.7934,5.1805,4.5994,4.6425,5.105,4.7809,5.0117,4.9137,4.8572,4.902,4.9066,4.8765,5.011]
["neg_7854","Indoxylsulfuric acid","metab_12583","-","HMDB0000682",212.001486322,"neg","M-H","C8H7NO4S",1.9216,0.0013,92.6,"-",-3.83059638086,"-","-","-","-","-","-","Organic acids and derivatives","Organic sulfuric acids and derivatives","Arylsulfates",7.0575,7.3604,7.1506,6.4551,6.9401,6.1302,7.0686,7.285,7.0285,7.1669,7.2797,6.8102,6.8265,7.2858,7.3273,7.259,7.227,7.4026,7.4005,7.4298,7.3137,7.5615,7.1034,7.3888,7.2832,7.4341,7.3179,7.3466,7.2369,7.2766,7.323,7.2668,7.3217,7.3101,7.3242,7.3007]
["neg_7865","3,4,5-trihydroxy-6-(5-hydroxy-1H-indole-3-carbonyloxy)oxane-2-carboxylic acid","metab_12592","-","HMDB0134941",352.067227566,"neg","M-H","C15H15NO9",1.901,0.0118,"-",83.5,-0.501491201176,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.2609,4.5557,4.4615,4.0886,3.7519,3.7241,4.4761,4.6206,4.2499,4.0854,4.715,3.9779,3.2561,3.7677,3.8707,3.8564,4.8104,4.7112,4.7338,4.1267,4.7829,3.2542,4.5152,4.71,3.7417,4.312,4.1855,3.9525,3.7323,3.7917,3.933,3.9906,4.2534,4.2952,4.3347,4.3913]
["neg_7944","2-Isopropylmalic acid","metab_12663","C02504","HMDB0000402",175.060155975,"neg","M-H","C7H12O5",1.8396,0.0027,56.3,"-",-5.91290350559,"3237-44-3","-","-","map01100;map01210;map00620;map01230;map00290","Metabolism;Metabolism;Metabolism;Metabolism;Metabolism","Global and overview maps;Global and overview maps;Carbohydrate metabolism;Global and overview maps;Amino acid metabolism","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",4.6955,4.7635,4.4346,4.1673,4.5408,4.1038,4.5948,4.8012,5.2117,5.0887,5.4799,4.6776,4.4463,5.3796,5.4023,5.3297,4.5985,4.3824,4.8735,4.4278,4.6043,5.8981,4.6224,4.6538,5.1276,5.4382,5.3979,5.1934,5.6701,5.322,5.467,5.4142,5.3223,5.2913,5.2856,5.3089]
["neg_7991","Diethyl tartrate","metab_12705","-","HMDB0033584",205.071015124,"neg","M-H","C8H14O6",1.7806,0.0019,"-",55.9,-3.6229322913,"87-91-2","-","-","-","-","-","Organic acids and derivatives","Hydroxy acids and derivatives","Beta hydroxy acids and derivatives",4.4839,4.5426,4.2456,3.8639,4.2926,3.8049,4.3648,4.5661,4.6022,4.5219,4.7604,4.0902,4.0136,4.2761,4.5396,4.3441,4.387,4.0504,4.5912,4.2166,4.3037,4.1399,4.5748,4.4211,4.3381,4.6401,4.6078,4.3979,4.8139,4.5521,4.6535,4.6015,4.4447,4.4322,4.4226,4.4259]
["neg_7992","(-)-trans-3,4-Dihydro-4,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one","metab_12706","-","HMDB0030765",239.055621049,"neg","M+FA-H","C10H10O4",1.7806,0.0065,"-",66.2,-2.52821531959,"70287-70-6","-","-","-","-","-","Organoheterocyclic compounds","Benzopyrans","2-benzopyrans",4.3885,4.3086,4.1485,3.8203,4.2737,3.8023,4.3001,4.326,5.0027,4.9759,5.0283,4.6041,4.4708,4.5817,4.8136,4.6146,4.289,3.8639,4.4451,4.1175,4.1141,4.0732,4.5248,4.2782,4.4478,4.5755,4.5547,4.396,4.8426,4.6138,4.6807,4.5976,4.5811,4.5472,4.5146,4.5069]
["neg_8049","DOPA sulfate","metab_12760","-","HMDB0002028",258.00748588,"neg","M-H2O-H","C9H11NO7S",1.7186,0.0016,"-",68.2,-1.06739009176,"96253-55-3","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",6.2794,6.1923,6.433,5.6036,6.0804,5.4158,6.2731,6.4401,6.0551,5.8804,6.5004,5.9557,5.9624,6.4248,6.3826,6.4016,6.2791,6.5704,6.6504,6.1633,6.6009,6.323,5.8864,6.6009,6.0327,6.3323,6.3097,5.9324,5.9495,6.1602,6.2066,6.2015,6.4322,6.4167,6.4042,6.4223]
["neg_8069","Noradrenochrome o-semiquinone","metab_12778","-","HMDB0013029",188.034440717,"neg","M+Na-2H","C8H9NO3",1.6982,0.0073,"-",53,9.15695575739,"-","-","-","-","-","-","Organoheterocyclic compounds","Indoles and derivatives","Indolines",4.2194,4.167,4.0643,4.0769,4.3617,3.8746,4.2118,4.1419,4.2398,4.2805,4.25,4.1551,4.1239,4.5344,4.4906,4.5114,4.3056,4.1032,4.3518,4.2746,4.135,4.6308,4.2386,4.2151,4.1849,4.3584,4.3325,4.1168,4.4871,4.3884,4.4354,4.4109,4.3919,4.3898,4.3328,4.322]
["neg_8071","4-ethenyl-6-methoxybenzene-1,3-diol","metab_12780","-","HMDB0125519",211.060455417,"neg","M+FA-H","C9H10O3",1.6982,0.007,"-",79.2,-4.46596851774,"-","-","-","-","-","-","Benzenoids","Phenols","Methoxyphenols",4.0515,4.2487,3.9101,3.9627,3.9263,3.8113,4.135,4.1178,4.2159,4.1148,4.2785,4.0879,4.1047,4.2979,4.3134,4.2977,4.0923,4.0714,4.1521,4.1116,4.2551,4.3454,4.0008,4.2221,4.4556,4.5659,4.5844,4.3377,4.7451,4.5601,4.6334,4.6126,4.3893,4.3667,4.3073,4.3651]
["neg_8086","Prenyl glucoside","metab_12794","C09808","HMDB0031876",293.123886696,"neg","M+FA-H","C11H20O6",1.6781,0.0034,"-",66.5,-1.22732980072,"117861-55-9","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl glycosides",4.3312,4.3359,3.8561,2.9618,3.9756,3.3684,4.5136,4.1188,4.6043,4.5498,4.7139,4.6851,4.5829,5.0334,4.9166,4.9842,3.9073,3.7524,4.2088,4.1505,4.1153,4.7655,4.0959,4.0736,4.4796,4.4778,4.6662,4.3856,4.6435,4.5732,4.5538,4.5534,4.6608,4.6309,4.6565,4.6236]
["neg_8088","4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate","metab_12796","-","HMDB0059978",305.033338846,"neg","M-H","C11H14O8S",1.6781,0.0047,"-",56.8,-1.0558303498,"-","-","-","-","-","-","Benzenoids","Phenols","Benzenediols",4.0045,4.0058,3.8694,3.6736,3.8301,3.8366,3.9491,3.9022,3.8059,3.8785,3.9415,3.8909,4.1464,4.4137,4.2895,4.3748,3.9198,3.394,3.7398,3.7147,3.4399,4.2811,3.8587,3.7135,4.1479,4.0348,4.5871,3.8114,4.7411,4.2517,4.4356,4.4115,4.1318,4.1632,4.1374,4.1805]
["neg_8089","2-n-Propyl-4-oxopentanoic acid","metab_12797","C16655","HMDB0060683",203.091589779,"neg","M+FA-H","C8H14O3",1.6781,0.006,"-",55.5,-5.73960623357,"-","-","-","map00982","Metabolism","Xenobiotics biodegradation and metabolism","Organic acids and derivatives","Keto acids and derivatives","Gamma-keto acids and derivatives",3.9606,3.9249,3.6752,3.6436,3.8029,3.441,3.8933,3.871,3.6892,3.8567,3.934,3.6482,3.6192,3.7091,3.8556,3.7376,3.8556,3.6933,3.8845,3.7088,3.827,4.0975,3.8177,3.838,3.9589,4.1185,4.1165,4.1644,4.2985,4.1514,4.1623,4.1876,3.9863,3.9847,3.9335,3.9939]
["neg_8113","2-Pyridylacetic acid","metab_12819","-","HMDB0060722",136.039190405,"neg","M-H","C7H7NO2",1.6571,0.0024,63.9,"-",-8.84094449435,"-","-","-","-","-","-","Organoheterocyclic compounds","Pyridines and derivatives","-",3.8821,3.9085,4.0377,4.0552,3.9754,4.1699,3.8145,3.8543,3.8008,3.7547,3.5141,3.9422,3.9441,3.6172,3.7738,3.7777,3.8997,3.8497,3.9539,4.0686,3.7606,3.572,3.7355,3.8939,4.0101,3.6895,3.9267,4.001,3.7125,3.9015,3.873,3.8643,3.9543,3.9472,3.9402,3.9287]
["neg_8120","Pyrocatechol sulfate","metab_12826","-","HMDB0059724",188.985407249,"neg","M-H","C6H6O5S",1.6571,0.0014,"-",68.3,-4.79284376948,"4918-96-1","-","-","-","-","-","Organic acids and derivatives","Organic sulfuric acids and derivatives","Arylsulfates",6.3165,6.5416,6.4851,5.9048,6.4503,5.565,6.3345,6.5387,6.0759,6.2977,6.4897,6.2625,6.496,6.7489,6.6977,6.7321,6.3335,6.3916,6.5517,6.6203,6.6243,6.7375,6.2539,6.6049,6.6698,6.7693,6.5788,6.618,6.6563,6.6711,6.7107,6.668,6.6618,6.6441,6.6357,6.649]
["neg_8150","5Z-Caffeoylquinic acid","metab_12853","-","HMDB0040690",399.093020678,"neg","M+FA-H","C16H18O9",1.6156,0.0047,"-",75.4,-0.746538768999,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Alcohols and polyols",5.1683,5.1832,4.8694,4.5414,5.0421,4.5628,5.175,5.0864,5.2879,5.2854,5.3797,4.8482,4.5175,4.5922,5.0402,4.7631,5.0301,4.3527,5.2765,4.5267,4.9422,4.3548,5.1889,5.0378,4.9195,5.1988,5.0377,5.0047,5.3015,5.1536,5.1808,5.1528,5.0344,5.0352,4.9946,5.0609]
["neg_8172","Blepharin","metab_12874","-","HMDB0029344",372.09326624,"neg","M+FA-H","C14H17NO8",1.5961,0.0046,"-",61.3,-1.07961320159,"27625-86-1","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.0221,4.3084,4.0977,3.8721,3.8446,3.4748,4.225,4.2402,4.1111,4.0397,4.5401,3.9967,4.232,4.8296,4.6271,4.7488,3.7478,4.1027,4.2806,4.3892,4.5231,3.1941,3.9669,4.433,4.8381,4.6358,4.9833,4.2363,4.7875,4.6775,4.73,4.7135,4.5182,4.5536,4.542,4.5766]
["neg_8267","Taraxacoside","metab_12967","-","HMDB0030055",443.1192282,"neg","M+FA-H","C18H22O10",1.5394,0.004,"-",63.9,-0.682132645723,"98449-40-2","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.9842,5.1186,4.738,4.4633,4.9195,4.4622,4.9104,4.9045,4.9329,4.9174,4.7991,4.653,4.6091,4.6603,4.8256,4.7062,4.9666,4.3742,4.9815,4.6944,4.9521,3.5155,4.9761,4.925,4.8719,5.2286,5.2479,5.1869,5.2711,5.2311,5.2275,5.2987,4.9989,4.9762,4.9596,4.9448]
["neg_8270","Erinapyrone A","metab_12970","-","HMDB0041426",187.060361949,"neg","M+FA-H","C7H10O3",1.5394,0.0049,"-",58,-5.87838317275,"146064-66-6","-","-","-","-","-","Organoheterocyclic compounds","Pyrans","Pyranones and derivatives",4.816,4.8669,4.6795,4.813,4.8783,4.5996,4.8326,4.798,4.6811,4.7037,4.7636,4.7022,4.7762,4.717,4.7232,4.7115,4.7407,4.6265,4.664,4.6713,4.9512,4.8328,4.6837,4.8261,4.8735,5.2374,5.0275,5.1743,5.2718,5.3148,5.277,5.3254,5.0112,4.9665,4.9442,4.9652]
["neg_8272","Norepinephrine sulfate","metab_12972","-","HMDB0002062",230.01228707,"neg","M-H2O-H","C8H11NO6S",1.5394,0.0047,"-",66.1,-2.32856659202,"77469-51-3","-","-","-","-","-","Organic acids and derivatives","Organic sulfuric acids and derivatives","Arylsulfates",5.7463,5.35,5.5078,5.1402,5.9747,5.0432,6.0046,5.7939,5.6412,5.7896,5.8281,5.4003,6.0168,6.3608,6.2956,6.3453,5.5929,6.1041,6.1507,5.613,6.117,5.9792,6.0263,6.1097,5.9074,5.8898,5.9828,6.1588,5.9267,5.9277,5.931,5.9526,6.1708,6.1296,6.0998,6.1016]
["neg_8294","2,3-Dihydroxycarbamazepine","metab_12992","C16603","HMDB0060673",305.033586217,"neg","M+K-2H","C15H12N2O3",1.5198,0.0009,"-",55.9,0.704045846074,"-","-","-","map00982","Metabolism","Xenobiotics biodegradation and metabolism","Organoheterocyclic compounds","Benzazepines","Dibenzazepines",4.3838,4.1742,4.3334,3.8881,4.0514,4.1321,4.2261,4.3325,4.6152,4.7307,4.6968,4.4329,4.3554,4.4888,4.6515,4.5767,4.312,3.9839,4.2767,4.2449,4.0982,4.3383,4.3105,4.2085,4.7294,4.7906,4.9927,4.8151,5.0621,4.8786,4.9531,4.953,4.62,4.6089,4.6149,4.6159]
["neg_8322","3,4,5-trihydroxy-6-(1H-indole-3-carbonyloxy)oxane-2-carboxylic acid","metab_13018","-","HMDB0134938",382.077817554,"neg","M+FA-H","C15H15NO8",1.4988,0.0022,"-",87.1,-0.450215478431,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.1183,5.4106,5.0228,4.8558,5.0555,4.7787,5.2077,5.3015,5.1093,4.9085,4.9721,4.8482,4.7312,4.9686,5.0565,4.9949,5.1247,4.9824,5.3329,5.2526,5.1953,4.5497,5.1315,5.2814,5.2448,5.502,5.4178,5.0743,5.4716,5.4891,5.5329,5.5218,5.2363,5.2116,5.2414,5.2269]
["neg_8376","3,4,5-trihydroxy-6-(4-hydroxy-3-methoxybenzoyloxy)oxane-2-carboxylic acid","metab_13066","-","HMDB0127990",343.066810961,"neg","M-H","C14H16O10",1.4593,0.005,"-",78.1,-0.75366068739,"-","-","-","-","-","-","Phenylpropanoids and polyketides","Tannins","Hydrolyzable tannins",4.0865,4.4015,3.9401,3.8253,4.0459,3.6788,4.223,4.2816,4.3008,4.263,4.4295,4.0869,3.999,4.1495,4.2584,4.1858,4.1639,3.5874,4.3002,3.8917,4.1513,2.9645,4.2998,4.1193,4.4824,4.7264,4.7701,4.4758,4.9098,4.7438,4.8346,4.7525,4.3794,4.3886,4.4355,4.414]
["neg_8411","Beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->5)-L-arabinose","metab_13098","-","HMDB0038860",395.119175592,"neg","M-H2O-H","C15H26O13",1.4162,0.005,"-",62.6,-0.782774523883,"79403-08-0","-","-","-","-","-","-","-","-",3.9791,4.1859,3.9926,3.0516,4.2545,3.8108,3.9776,4.1725,4.1458,4.0433,4.3667,3.8262,3.9097,4.8808,4.7828,4.8317,3.9549,4.4297,4.4748,4.3084,4.3592,4.8572,4.1716,4.3984,4.0194,4.3978,4.4322,3.9685,4.4478,4.2587,4.3609,4.3173,4.496,4.5376,4.5355,4.5593]
["neg_8414","N-acetyl-L-2-aminoadipate(2-)","metab_13101","-","HMDB0062715",184.060651903,"neg","M-H2O-H","C8H13NO5",1.4162,0.0025,"-",60.3,-4.33080039993,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.3978,4.2735,4.1577,4.087,4.3457,3.9454,4.25,4.2482,4.3605,4.3745,4.3468,4.1624,3.9701,3.8642,4.1539,4.0124,4.2933,3.8699,4.3699,3.9489,4.124,3.9184,4.4078,4.1446,4.2487,4.2487,4.3575,4.2947,4.4686,4.3339,4.3724,4.3234,4.2182,4.1908,4.2099,4.1979]
["neg_8431","Lepidimoic acid","metab_13118","-","HMDB0041096",303.071962812,"neg","M-H2O-H","C12H18O10",1.3965,0.0004,"-",70.4,-0.598717137831,"157676-09-0","-","-","-","-","-","Organooxygen compounds","Carbohydrates and carbohydrate conjugates","Sugar acids and derivatives",5.1442,5.8307,4.911,5.3843,4.5704,4.735,4.78,5.4093,5.7716,5.6672,4.6639,5.6345,5.6399,5.8961,5.8824,5.8839,5.5157,4.8832,5.907,5.3944,5.492,5.205,5.6543,5.5768,5.544,5.9689,5.9137,5.34,5.3048,5.8445,5.8526,5.8546,5.7033,5.7044,5.7017,5.7084]
["neg_8432","2-Pyrroloylglycine","metab_13119","-","HMDB0059778",167.04515437,"neg","M-H","C7H8N2O3",1.3965,0.0032,"-",69.8,-6.31538980063,"-","-","-","-","-","-","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.1854,4.3048,4.3123,4.1239,4.4907,4.0975,4.088,4.3623,4.2526,4.3322,4.2497,4.1529,4.2012,4.3529,4.3675,4.3427,4.3888,4.4931,4.452,4.449,4.2951,4.4949,4.3308,4.3664,4.4827,4.4944,4.6136,4.5449,4.8962,4.5935,4.6278,4.6421,4.4143,4.427,4.3916,4.3962]
["neg_8434","2-Methoxyacetaminophen sulfate","metab_13121","-","HMDB0062550",242.01235083,"neg","M-H2O-H","C9H11NO6S",1.3965,0.0008,"-",56.2,-1.97725609943,"53446-13-2","-","-","-","-","-","Organic acids and derivatives","Organic sulfuric acids and derivatives","Arylsulfates",6.0853,6.2638,6.1819,5.6803,5.8735,5.4401,6.275,6.325,6.0985,6.2348,6.2719,5.9007,6.2347,6.7146,6.6265,6.6785,6.1976,6.2628,6.4352,6.3778,6.4011,6.5112,6.2046,6.4021,6.0657,6.2289,6.2815,6.2072,6.2336,6.1879,6.1976,6.2055,6.4265,6.4178,6.4194,6.4296]
["neg_8457","Indole-3-carboxilic acid-O-sulphate","metab_13141","-","HMDB0060002",239.996801856,"neg","M-H","C9H7NO5S",1.3749,0.0011,"-",53.8,-1.72212332869,"-","-","-","-","-","-","Organoheterocyclic compounds","Indoles and derivatives","Indolecarboxylic acids and derivatives",6.2986,6.5456,6.156,5.9969,6.0836,5.6844,6.3151,6.3724,6.1389,6.237,6.5223,6.1486,6.153,6.4779,6.4785,6.4616,6.2369,6.4989,6.3364,6.2838,6.5235,6.7275,6.1293,6.4493,6.1557,6.3602,6.1704,6.3032,6.2051,6.2715,6.2418,6.2553,6.4122,6.3991,6.3919,6.3993]
["neg_8474","6-(5-ethenyl-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid","metab_13158","-","HMDB0128008",373.077485982,"neg","M+FA-H","C14H16O9",1.3528,0.0039,"-",62.8,-0.454088057964,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.8003,4.7122,4.5342,4.3041,4.851,4.194,4.8595,4.6962,4.7674,4.7208,4.99,4.3641,4.362,4.2555,4.5968,4.3395,4.7013,3.7518,4.7948,4.1986,4.5584,4.1045,4.7589,4.6331,4.5018,4.7485,4.6789,4.4641,5.0802,4.7921,4.8387,4.8269,4.5959,4.5882,4.6223,4.5723]
["neg_8564","Glucosylisomaltol","metab_13242","-","HMDB0038341",333.082627051,"neg","M+FA-H","C12H16O8",1.2676,0.0049,"-",52.6,-0.323823464446,"85559-61-1","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.9804,3.8716,4.6781,1.9307,4.8165,1.9445,5.0508,3.6458,2.128,3.3369,4.8705,1.8938,3.0885,3.2449,3.3075,3.3651,4.5871,3.8338,1.8331,3.109,3.9432,2.0702,3.2833,1.841,3.9188,2.8659,2.334,4.6546,4.862,3.2971,2.973,3.3452,3.6362,3.5988,3.6466,3.6273]
["neg_8580","Shikimic acid","metab_13257","C00493","HMDB0003070",173.044573127,"neg","M-H","C7H10O5",1.2461,0.0028,52.4,"-",-5.59519623754,"138-59-0","-","-","map01100;map00400;map01230","Metabolism;Metabolism;Metabolism","Global and overview maps;Amino acid metabolism;Global and overview maps","Organic oxygen compounds","Organooxygen compounds","Alcohols and polyols",4.1728,4.2285,3.9994,4.079,4.1148,4.0407,4.0913,4.1074,4.2596,4.1927,4.321,4.115,4.1156,4.2062,4.2805,4.2149,4.0956,3.9001,4.2727,3.9932,4.106,4.2365,4.1177,4.1551,4.4216,4.7154,4.5686,4.4521,4.7989,4.6074,4.6613,4.6431,4.3763,4.3561,4.356,4.3421]
["neg_8602","2-Hydroxyacetaminophen sulfate","metab_13277","-","HMDB0062547",227.996680756,"neg","M-H2O-H","C8H9NO6S",1.2249,0.0006,"-",63,-2.17045412093,"53446-14-3","-","-","-","-","-","Organic acids and derivatives","Organic sulfuric acids and derivatives","Arylsulfates",6.1965,6.5815,6.2686,5.9187,5.7699,5.7192,6.1768,6.4259,6.0775,6.0151,6.122,6.191,6.0208,6.3675,6.348,6.3372,6.3217,6.3941,6.4196,6.4112,6.2323,6.5327,6.0392,6.3406,6.0559,6.3852,6.3,6.1945,5.9565,6.1751,6.1973,6.2089,6.3285,6.3214,6.321,6.3297]
["neg_8621","4-Acetyl-2(3H)-benzoxazolone","metab_13295","-","HMDB0040612",222.040264114,"neg","M+FA-H","C9H7NO3",1.2035,0.0006,"-",50.5,-3.00404544915,"70735-79-4","-","-","-","-","-","Organoheterocyclic compounds","Benzoxazoles","Benzoxazolones",4.9349,4.9231,4.6946,4.317,5.0593,4.0578,4.8815,5.2026,4.5671,4.5758,5.4319,4.3336,4.3432,4.4646,4.6641,4.4479,4.7979,5.2023,4.8721,4.8919,4.9478,4.9933,4.8034,5.0173,4.5858,5.0409,4.9541,4.8284,5.6441,4.8819,5.0011,4.9601,4.8712,4.875,4.8679,4.8753]
["neg_8635","Picrocrocin","metab_13309","C17055","HMDB0005796",365.135172643,"neg","M+Cl","C16H26O7",1.1814,0.003,"-",59.2,-6.30536034208,"138-55-6","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.863,5.1097,4.9451,4.8235,4.9566,4.6547,4.9623,5.0213,4.9772,5.0703,5.0792,4.9601,4.976,5.254,5.1635,5.2209,5.1548,5.175,5.2072,5.2711,5.255,5.4023,5.1002,5.2239,5.1099,5.303,5.1264,5.0669,5.1391,5.0951,5.1462,5.1801,5.1576,5.1925,5.1959,5.1936]
["neg_8657","3-Deoxyguanosine","metab_13328","-","-",266.089424052,"neg","M-H","C10H13N5O4",1.1367,0.0046,85.1,"-",-0.200059752425,"-","-","-","-","-","-","-","-","-",3.4918,3.5456,3.3949,2.5735,3.9205,2.6934,3.4992,3.5118,3.49,3.6039,3.6521,3.4092,3.1435,4.5907,4.3043,4.6113,3.6444,3.6678,3.8001,3.7558,3.8294,5.0692,3.641,3.8124,3.8051,4.2431,3.7901,3.7876,3.9445,3.8661,3.9566,3.924,4.2053,4.2073,4.2532,4.2287]
["neg_8675","3,4,5-trihydroxy-6-(2-hydroxy-3-methoxyphenoxy)oxane-2-carboxylic acid","metab_13345","-","HMDB0128036",315.072250804,"neg","M-H","C13H16O9",1.0926,0.001,"-",55.9,0.301022260401,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.1056,4.3625,4.0518,3.8931,4.0475,3.8245,4.1001,4.2473,4.5168,4.5387,4.957,4.4417,4.7053,4.9926,4.9063,4.9318,3.9179,3.8563,4.295,4.0535,4.3095,3.4635,4.2083,4.3049,5.4236,5.4495,5.5736,5.2628,5.7026,5.4232,5.499,5.4635,5.0353,5.0339,5.047,5.0418]
["neg_8705","S-aminomethyldihydrolipoamide","metab_13373","-","LMFA08010025;HMDB0006239",257.077682545,"neg","M+Na-2H","C9H20N2OS2",1.0489,0.0027,"-",66.1,5.54614402212,"-","-","-","-","-","-","Lipids and lipid-like molecules","Fatty Acyls","Fatty amides",4.0847,4.2465,4.0759,3.6018,3.9708,3.5443,4.1717,4.1363,4.1807,3.9747,4.2864,4.0104,3.9156,3.9874,4.0465,4.0649,4.2121,4.2343,4.0805,4.2698,4.3627,4.481,3.9266,4.2941,4.3773,4.557,4.0808,4.2913,4.107,4.1606,4.1958,4.1703,4.1858,4.1999,4.2001,4.2172]
["neg_8759","4-Pyridoxic acid","metab_13423","C00847","HMDB0000017",182.04495024,"neg","M-H","C8H9NO4",0.9614,0.0006,80.7,"-",-5.08649662109,"82-82-6","-","-","map01100;map00750","Metabolism;Metabolism","Global and overview maps;Metabolism of cofactors and vitamins","Organoheterocyclic compounds","Pyridines and derivatives","Pyridinecarboxylic acids and derivatives",5.6509,5.6968,5.6388,5.3302,5.6596,5.187,5.682,5.7249,5.6547,5.6667,5.754,5.4968,5.6748,5.7753,5.7437,5.8267,5.7718,5.7102,5.7893,5.8346,5.787,5.8607,5.6927,5.7743,5.8015,5.9585,5.7212,5.7393,5.8574,5.8296,5.8024,5.8254,5.7675,5.7623,5.7582,5.764]
["neg_8848","(3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate","metab_13505","-","HMDB0000559",263.022760843,"neg","M-H","C9H12O7S",0.7293,0.006,61.3,"-",-1.27427427028,"-","-","-","-","-","-","Organic acids and derivatives","Organic sulfuric acids and derivatives","Arylsulfates",4.177,4.1033,4.0315,3.7528,4.1228,3.1591,4.2431,3.9394,4.1106,4.1676,4.1938,4.0257,3.7937,4.3778,4.3458,4.2766,4.1851,4.3001,4.234,4.2554,4.4845,4.499,4.0765,4.4268,4.0621,4.4393,4.1784,3.9608,4.2238,4.1533,4.2765,4.234,4.2535,4.2906,4.2911,4.3258]
["neg_8858","2,3-Pyridinedicarboxylic acid","metab_13515","C03722","HMDB0000232",166.013591461,"neg","M-H","C7H5NO4",0.7293,0.0033,56.3,"-",-5.92587296665,"-","-","-","map01100;map00760;map00410;map00380","Metabolism;Metabolism;Metabolism;Metabolism","Global and overview maps;Metabolism of cofactors and vitamins;Metabolism of other amino acids;Amino acid metabolism","Organoheterocyclic compounds","Pyridines and derivatives","Pyridinecarboxylic acids and derivatives",4.4434,4.5702,4.5938,4.0822,4.8345,4.3255,4.603,4.5995,4.5149,4.7665,4.7258,4.6294,4.5818,5.2777,5.1886,5.1328,4.5931,4.8297,4.7514,4.8744,4.6339,5.2376,4.5737,4.7078,4.5771,4.6224,4.4294,4.5817,4.7479,4.5747,4.6243,4.622,4.9159,4.9402,4.9146,4.8939]
["neg_8859","Beta-D-Glucosamine","metab_13516","C08349","HMDB0030091",160.060426358,"neg","M-H2O-H","C6H13NO5",0.7293,0.0077,"-",56.2,-6.17067917682,"14257-69-3","-","-","-","-","-","Organooxygen compounds","Carbohydrates and carbohydrate conjugates","Aminosaccharides",4.7397,4.7394,4.6472,4.4886,4.7917,4.3822,4.721,4.6065,4.7322,4.6727,4.7352,4.6626,4.655,4.6524,4.6228,4.6914,4.6981,4.6365,4.6913,4.6803,4.6577,4.7899,4.6712,4.629,4.7319,4.7883,4.6917,4.7791,4.8476,4.7127,4.7197,4.7601,4.7717,4.7543,4.7418,4.6749]
["neg_8893","Ascorbic acid-2-sulfate","metab_13547","-","HMDB0060649",254.981320189,"neg","M-H","C6H8O9S",0.7115,0.0019,"-",80.8,-1.19619051873,"-","-","-","-","-","-","Organoheterocyclic compounds","Dihydrofurans","Furanones",6.3906,6.4156,6.2503,6.1708,6.4234,6.0271,6.4192,6.3446,6.4575,6.5011,6.4284,6.4541,6.3679,6.4785,6.3828,6.4716,6.5552,6.5883,6.4747,6.5131,6.5862,6.3372,6.4154,6.4356,6.4675,6.5161,6.5109,6.4638,6.4554,6.4914,6.5072,6.5775,6.492,6.4956,6.5091,6.4754]
["neg_8988","N-Acetylglucosamine 6-sulfate","metab_13637","C04132","HMDB0000814",300.03921193,"neg","M-H","C8H15NO9S",0.6382,0.0026,"-",78.3,-0.875943809657,"10356-99-7","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.0703,5.0592,5.1004,5.0197,5.0668,5.0465,5.0828,5.134,5.0718,5.1946,4.8924,5.0869,5.0544,5.15,5.1107,5.1482,5.1182,5.0304,4.9887,5.1589,5.2279,5.3003,5.1569,5.1436,5.0519,5.0226,5.029,4.8976,4.9069,4.9581,4.9817,4.9699,5.1246,5.1258,5.1273,5.0951]
["neg_8991","3-Keto-b-D-galactose","metab_13640","C05394","HMDB0001385",223.045218952,"neg","M+FA-H","C6H10O6",0.6382,0.0028,"-",66.5,-4.05484435857,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.8664,4.7844,4.7216,4.5774,4.9569,4.7207,4.8564,4.9568,4.6344,4.8212,5.0576,4.9097,4.932,5.1191,5.0605,5.0698,4.5195,4.5951,4.575,4.7924,4.8443,5.1992,4.5651,4.7414,5.1114,5.4972,5.1532,5.2043,5.6757,5.2318,5.4409,5.3214,5.1668,5.131,5.1502,5.1329]
["neg_9032","N-Acetylneuraminic acid","metab_13677","C19910;C00270","HMDB0000230",308.09847406,"neg","M-H","C11H19NO9",0.6202,0.002,"-",54.2,-0.746338442461,"131-48-6","-;Carbohydrates","-;Monosaccharides","map01100;map00520","Metabolism;Metabolism","Global and overview maps;Carbohydrate metabolism","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",4.7623,4.887,4.6294,5.0752,4.8558,3.9531,4.8216,4.9836,4.8893,4.9977,4.7605,5.1086,4.8896,5.0101,4.8631,5.0235,4.8917,4.9315,4.7949,4.9504,4.9797,4.7241,4.9297,4.8463,5.5505,5.3969,5.714,5.3127,5.4649,5.3972,5.5155,5.4214,5.2176,5.2101,5.2044,5.1891]
["neg_9035","Allantoin","metab_13680","C01551","HMDB0000462",157.035554164,"neg","M-H","C4H6N4O3",0.6202,0.0015,78.3,"-",-7.33640184051,"97-59-6","-","-","-","-","-","Organoheterocyclic compounds","Azoles","Imidazoles",5.1579,5.1786,5.0305,5.2782,5.2164,5.421,5.2975,5.1892,5.1057,5.2092,5.2213,5.415,5.0787,4.9681,5.0518,5.0541,5.2154,5.313,5.163,5.2028,5.2667,5.1257,5.1689,5.1682,5.0949,5.3811,5.2658,5.3378,5.3495,5.2692,5.3205,5.29,5.244,5.2284,5.2382,5.2242]
["neg_9067","L-Glutamate","metab_13706","C00025;C00217;C00302","HMDB0060475;HMDB0003339;HMDB0000148",146.044701967,"neg","M-H","C5H9NO4",0.6024,0.0053,74.4,"-",-8.02004186794,"-","Peptides;Hormones and transmitters;Peptides;-","Amino acids;Neurotransmitters;Amino acids;-","map01200;map00330;map00220;map00250;map04072;map04216;map00630;map00430;map04964;map00471;map02010;map00860;map04080;map05016;map05014;map04727;map04742;map04723;map05031;map04721;map04720;map01100;map00480;map04540;map01210;map00340;map00524;map01230;map04068;map05034;map04724;map05030;map00650;map00910;map04974;map04713;map00970;map05230;map05033;map04730","Metabolism;Metabolism;Metabolism;Metabolism;Environmental Information Processing;Cellular Processes;Metabolism;Metabolism;Organismal Systems;Metabolism;Environmental Information Processing;Metabolism;Environmental Information Processing;Human Diseases;Human Diseases;Organismal Systems;Organismal Systems;Organismal Systems;Human Diseases;Organismal Systems;Organismal Systems;Metabolism;Metabolism;Cellular Processes;Metabolism;Metabolism;Metabolism;Metabolism;Environmental Information Processing;Human Diseases;Organismal Systems;Human Diseases;Metabolism;Metabolism;Organismal Systems;Organismal Systems;Genetic Information Processing;Human Diseases;Human Diseases;Organismal Systems","Global and overview maps;Amino acid metabolism;Amino acid metabolism;Amino acid metabolism;Signal transduction;Cell growth and death;Carbohydrate metabolism;Metabolism of other amino acids;Excretory system;Metabolism of other amino acids;Membrane transport;Metabolism of cofactors and vitamins;Signaling molecules and interaction;Neurodegenerative diseases;Neurodegenerative diseases;Nervous system;Sensory system;Nervous system;Substance dependence;Nervous system;Nervous system;Global and overview maps;Metabolism of other amino acids;Cellular community - eukaryotes;Global and overview maps;Amino acid metabolism;Biosynthesis of other secondary metabolites;Global and overview maps;Signal transduction;Substance dependence;Nervous system;Substance dependence;Carbohydrate metabolism;Energy metabolism;Digestive system;Environmental adaptation;Translation;Cancers: Overview;Substance dependence;Nervous system","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.7361,4.659,4.7139,4.8055,4.7732,4.81,4.7249,4.7055,4.8139,4.8538,4.7713,4.8612,4.7446,4.7371,4.6892,4.7743,4.809,4.7511,4.6694,4.7556,4.8178,4.7806,4.8115,4.6927,4.9516,4.5256,4.489,4.6171,4.7865,4.6128,4.6841,4.6316,4.7419,4.7474,4.7187,4.6833]
["neg_9071","6-[4-(2-carboxyethyl)-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid","metab_13710","-","HMDB0126431",339.073588844,"neg","M-H2O-H","C15H18O10",0.6024,0.0038,"-",53.2,4.00231989735,"-","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.7014,5.4133,5.614,5.7232,5.8552,5.4645,5.7156,5.5028,5.7164,5.8699,4.8626,5.8455,5.7419,5.2913,5.305,5.4258,5.6535,4.5835,5.4133,5.3709,5.4055,5.3169,5.8424,5.2969,5.3887,4.8825,4.8039,5.3763,4.6509,5.3553,5.273,5.3322,5.4335,5.4797,5.4617,5.4301]
["neg_9072","D-Glucarate","metab_13711","C00818","HMDB0000663",209.029550501,"neg","M-H","C6H10O8",0.6024,0.0029,70,"-",-3.52481641845,"-","-","-","map01100;map00053","Metabolism;Metabolism","Global and overview maps;Carbohydrate metabolism","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.4652,4.9611,5.4261,5.4867,5.4854,5.4158,5.3227,5.3753,5.3488,5.45,4.9709,5.4979,5.3431,4.9385,5.0976,5.1304,5.3886,4.8958,5.1209,5.2648,5.2157,5.1516,5.4366,5.0671,5.5875,4.6891,4.8169,5.3009,5.2923,5.3587,5.4237,5.3203,5.2335,5.2438,5.2026,5.2276]
["neg_9074","Arabinonic acid","metab_13713","C00878","HMDB0000539",165.039388373,"neg","M-H","C5H10O6",0.6024,0.0022,"-",53.2,-6.46339854662,"13752-83-5","-","-","-","-","-","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",5.94,5.9775,5.9442,5.867,5.9297,5.5927,5.799,5.8604,5.9241,5.9354,5.8116,5.8988,6.0363,5.7575,5.7593,5.7998,5.9321,5.6181,5.7618,5.9538,6.011,5.8585,5.9835,5.8366,5.9477,6.0902,6.0391,5.8944,6.063,5.9869,6.0627,6.0215,5.958,5.9648,5.9328,5.94]
["neg_9311","Carnosine","metab_13932","C00386","HMDB0000033",225.098774407,"neg","M-H","C9H14N4O3",0.5207,0.0158,61.7,"-",-2.38598823453,"305-84-0","Peptides","Peptides","map01100;map00340;map00410","Metabolism;Metabolism;Metabolism","Global and overview maps;Amino acid metabolism;Metabolism of other amino acids","Organic acids and derivatives","Peptidomimetics","Hybrid peptides",3.4003,3.4445,3.4476,3.1652,3.4379,3.0379,3.4832,3.4979,3.4441,3.7215,3.6583,3.3224,3.3851,3.5654,3.6545,3.5911,3.5277,3.594,3.491,3.5476,3.8109,3.8144,3.7498,3.596,3.34,3.7238,3.6084,3.0626,3.9345,3.684,3.7111,3.7181,3.7576,3.6617,3.6851,3.5955]
["neg_9316","3-Methyl-L-histidine","metab_13937","C01152","HMDB0000479",168.07683384,"neg","M-H","C7H11N3O2",0.5207,0.0069,86.5,"-",-6.01078370667,"-","-","-","map00340","Metabolism","Amino acid metabolism","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",4.0738,4.1815,4.2513,4.4026,4.0741,4.1848,4.0297,4.1986,4.1125,4.1156,4.119,4.2365,4.1704,4.1423,4.1184,4.1841,4.2255,3.9599,4.0395,4.1699,4.0528,4.5422,4.2621,3.9836,4.2847,4.1869,4.1793,4.0672,4.113,4.1241,4.0956,4.1145,4.1924,4.1122,4.1544,4.1421]