{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001658","ANALYSIS_ID":"AN002708","VERSION":"1","CREATED_ON":"January 25, 2021, 11:40 am"},

"PROJECT":{"PROJECT_TITLE":"Control of Topoisomerase II Activity and Chemotherapeutic Inhibition by TCA Cycle Metabolites","PROJECT_SUMMARY":"Topoisomerase II (topo II) is essential for disentangling newly-replicated chromosomes. DNA unlinking involves the physical passage of one DNA duplex through another and depends on the transient formation of double-strand DNA breaks, a step exploited by frontline chemotherapies to kill cancer cells. Although anti-topo II drugs are efficacious, they also elicit cytotoxic side effects in normal cells; insights into how topo II is regulated in different cellular contexts is essential to improve their targeted use. Using chemical fractionation and mass spectrometry, we have discovered that topo II is subject to metabolic control through the TCA cycle. We show that TCA metabolites stimulate topo II activity in vitro and that levels of TCA flux modulate cellular sensitivity to anti-topo II drugs in vivo. Our works reveals an unanticipated connection between the control of DNA topology and cellular metabolism, a finding with important ramifications for the clinical use of anti-topo II therapies.","INSTITUTE":"Johns Hopkins University","LAST_NAME":"Mosher","FIRST_NAME":"Eric","ADDRESS":"725 North Wolfe Street, Biophysics 307","EMAIL":"emosher2@jhmi.edu","PHONE":"410-952-9154"},

"STUDY":{"STUDY_TITLE":"Control of Topoisomerase II Activity and Chemotherapeutic Inhibition by TCA Cycle Metabolites","STUDY_SUMMARY":"Topoisomerase II (topo II) is essential for disentangling newly-replicated chromosomes. DNA unlinking involves the physical passage of one DNA duplex through another and depends on the transient formation of double-strand DNA breaks, a step exploited by frontline chemotherapies to kill cancer cells. Although anti-topo II drugs are efficacious, they also elicit cytotoxic side effects in normal cells; insights into how topo II is regulated in different cellular contexts is essential to improve their targeted use. Using chemical fractionation and mass spectrometry, we have discovered that topo II is subject to metabolic control through the TCA cycle. We show that TCA metabolites stimulate topo II activity in vitro and that levels of TCA flux modulate cellular sensitivity to anti-topo II drugs in vivo. Our works reveals an unanticipated connection between the control of DNA topology and cellular metabolism, a finding with important ramifications for the clinical use of anti-topo II therapies.","INSTITUTE":"Johns Hopkins University","LAST_NAME":"Mosher","FIRST_NAME":"Eric","ADDRESS":"725 North Wolfe Street, Biophysics 307","EMAIL":"emosher2@jhmi.edu","PHONE":"410-952-9154"},

"SUBJECT":{"SUBJECT_TYPE":"Yeast","SUBJECT_SPECIES":"Saccharomyces cerevisiae","TAXONOMY_ID":"4932","CELL_STRAIN_DETAILS":"BY4741"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"F4",
"Factors":{"Treatment":"HPLC fraction 4"},
"Additional sample data":{"RAW_FILE_NAME":"f4negR1.mzXML f4negR2.mzXML f4negR3.mzXML f4posR1.mzXML f4posR2.mzXML f4posR3.mzXML nf4negR1.mzXML nf4negR2.mzXML nf4negR3.mzXML nf4posR1.mzXML nf4posR2.mzXML nf4posR3.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"F5",
"Factors":{"Treatment":"HPLC fraction 5"},
"Additional sample data":{"RAW_FILE_NAME":"f5negR1.mzXML f5negR2.mzXML f5negR3.mzXML f5posR1.mzXML f5posR2.mzXML f5posR3.mzXML nf5negR1.mzXML nf5negR2.mzXML nf5negR3.mzXML nf5posR1.mzXML nf5posR2.mzXML nf5posR3.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"F6",
"Factors":{"Treatment":"HPLC fraction 6"},
"Additional sample data":{"RAW_FILE_NAME":"f6negR1.mzXML f6negR2.mzXML f6negR3.mzXML f6posR1.mzXML f6posR2.mzXML f6posR3.mzXML nf6negR1.mzXML nf6negR2.mzXML nf6negR3.mzXML nf6posR1.mzXML nf6posR2.mzXML nf6posR3.mzXML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Yeast cultures were grown in SC-sulfate media and were harvested at OD600 0.4-0.8 by vacuum filtration then washed with 100mM ammonium acetate - TEA (pH 8.0). Metabolites were extracted by the addition of pre-chilled 10mL 90% methanol, 10mM ammonium acetate - TEA (pH 8.0). Cell debris was removed by centrifugation at 4000g for 10-15 minutes. Extracts were subsequently passed through 3 kDa MWCO filters. Filtrate was diluted 2-fold with water and lyophilized. Lyophilized metabolite extracts were resuspended with water and pH was adjusted to 10 with TEA. The extract was then passed through a mixed-mode anion exchange solid phase extraction cartridge and fractionated by reverse-phase HPLC on a C18 column. One column volume of water plus 0.1% formic acid and eight column volumes of methanol were passed through the column. Fractions that eluted during the aqueous phase were then lyophilized.","SAMPLE_TYPE":"Yeast cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"Active fractions were run on a normal-phase HPLC on an amide column and fractions were collected. Fractions 4, 5, and 6 were subjected to metabolomics analyses."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Fractions of interest were lyophilized then reconstituted in water plus 0.1% formic acid such that samples reached a final concentration of 20 mg/mL."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Normal phase","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000 RS","COLUMN_NAME":"PolyLC Polyhydroxyethyl A (200 x 2.1mm, 5um)","FLOW_GRADIENT":"0-2min 80% B, 2-13min 80-40% B, 13-15min 40-10% B, 15-16min 10-80% B, 16-20min 80% B","FLOW_RATE":"0.2 mL/min","COLUMN_TEMPERATURE":"30","SOLVENT_A":"1mM ammonium acetate + 0.1% formic acid in water","SOLVENT_B":"1mM ammonium acetate + 0.1% formic acid in 20/80 water/acetonitrile"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"MS1 data was acquired at a resolution of 140,000 over a scan range of 65-850 m/z. Data was analyzed with Thermo Compound Discoverer software."},

"MS_METABOLITE_DATA":{
"Units":"Peak Area",

"Data":[{"Metabolite":"(+)-Eudesmin","F4":"158964747.1","F5":"36782994.48","F6":"46686351.74"},{"Metabolite":"(±)-Abscisic acid","F4":"65175333.46","F5":"719505.2215","F6":"6046618.003"},{"Metabolite":"(2S)-2-Piperazinecarboxamide","F4":"579026.2889","F5":"534543.9202","F6":"443920988.1"},{"Metabolite":"(2S)-2-Piperazinecarboxamide (2)","F4":"42264159.25","F5":"14664078.73","F6":"81414723.2"},{"Metabolite":"(2S)-3-Hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name)","F4":"909103.422","F5":"1134365.575","F6":"1056314630"},{"Metabolite":"(2S)-3-Hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name) (2)","F4":"368303.5837","F5":"855290.6831","F6":"618968769"},{"Metabolite":"(2S)-3-Hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name) (3)","F4":"377014.1898","F5":"375194.8874","F6":"186308372.5"},{"Metabolite":"(2S)-3-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name) (4)","F4":"230986.2467","F5":"2710078.005","F6":"20865079.44"},{"Metabolite":"(2Z)-2-Aminobut-2-enoate","F4":"1531470.449","F5":"2190933.69","F6":"227069785.2"},{"Metabolite":"(4R)-4-{[(4R)-4-Hydroxy-1-methyl-L-prolyl]oxy}-1-methyl-L-proline","F4":"16256893.92","F5":"92632875.51","F6":"52887756.14"},{"Metabolite":"[(1,2-Dioxo-1,2-ethanediyl)bis(oxy)]diammonium","F4":"23346820.17","F5":"2870914.815","F6":"6016700.913"},{"Metabolite":"[Similar to: (2S,3R,4R,5S,6E,14S)-4-Acetoxy-2-ammonio-3,5,14-trihydroxy-6-icosenoate; ΔMass: 229.2344 Da]","F4":"317319666.6","F5":"27625071.25","F6":"34064299.26"},{"Metabolite":"[Similar to: (3R,4S)-3-Ethyl-4-{2-[(1-naphthylmethyl)amino]-2-oxoethyl}-N-[3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide; ΔMass: 303.1625 Da]","F4":"109516.2155","F5":"27743101.04","F6":"115381637"},{"Metabolite":"[Similar to: (4R,9β,23E)-2-(β-D-Glucopyranosyloxy)-16,20-dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate; ΔMass: 416.3763 Da]","F4":"340363.6026","F5":"108671367.5","F6":"399581.4803"},{"Metabolite":"[Similar to: (4R,9β,23E)-2-(β-D-Glucopyranosyloxy)-16,20-dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate; ΔMass: 476.2302 Da]","F4":"28528730.76","F5":"124120969.7","F6":"24720566.16"},{"Metabolite":"[Similar to: 1-({(2R,3S,4R,5S)-3,4-Dihydroxy-5-[2-(4-morpholinyl)-2-oxoethyl]tetrahydro-2-furanyl}methyl)-3-(3-fluorophenyl)urea; ΔMass: 294.0648 Da]","F4":"114378552.2","F5":"2106726.614","F6":"1837161.174"},{"Metabolite":"[Similar to: 10-Deacetylbaccatin III; ΔMass: 181.1173 Da]","F4":"145801.4298","F5":"35792675.49","F6":"652066.9569"},{"Metabolite":"[Similar to: 15-epi Cloprostenol; ΔMass: 182.2474 Da]","F4":"1161218.877","F5":"591236.2726","F6":"40495435.63"},{"Metabolite":"[Similar to: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-N'-(2-furylcarbonyl)-4,5-dimethoxybenzohydrazide; ΔMass: 125.1855 Da]","F4":"132265.0202","F5":"7802795.43","F6":"695409.6189"},{"Metabolite":"[Similar to: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-N'-(2-furylcarbonyl)-4,5-dimethoxybenzohydrazide; ΔMass: 125.2564 Da]","F4":"144460.3064","F5":"17730998.13","F6":"765412.0813"},{"Metabolite":"[Similar to: 3-(4-Phenylpiperazino)-2-(2-pyridylsulfonyl)acrylonitrile; ΔMass: 142.0187 Da]","F4":"489308.335","F5":"21866530.03","F6":"196201.0209"},{"Metabolite":"[Similar to: 3-Chloro-N-{methyl(oxo)[5-(trifluoromethyl)-2-pyridinyl]-λ6-sulfanylidene}-5-(trifluoromethyl)-2-pyridinecarboxamide; ΔMass: 228.9967 Da]","F4":"111602.0659","F5":"5411585.441","F6":"852281.8792"},{"Metabolite":"[Similar to: 3-Hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazin-2(1H)-one; ΔMass: -52.0757 Da]","F4":"784039.1035","F5":"978772.016","F6":"483616786.4"},{"Metabolite":"[Similar to: 3-Hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazin-2(1H)-one; ΔMass: 65.0293 Da]","F4":"3512645.479","F5":"832437.2609","F6":"46211726.28"},{"Metabolite":"[Similar to: 3-Hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazin-2(1H)-one; ΔMass: -74.0574 Da]","F4":"146595.4303","F5":"172503.5375","F6":"21962871.15"},{"Metabolite":"[Similar to: 3-Hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazin-2(1H)-one; ΔMass: -80.1178 Da]","F4":"180702.8649","F5":"202954.744","F6":"248794592.2"},{"Metabolite":"[Similar to: 4-(1-Methyl-4-nitro-1H-imidazol-5-yl)morpholine; ΔMass: 28.0256 Da]","F4":"254611.3561","F5":"293334.8593","F6":"70495236.34"},{"Metabolite":"[Similar to: 4-Allyl-5-[1-(4-chlorophenoxy)ethyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione; ΔMass: 201.0010 Da]","F4":"75885225.18","F5":"7142593.019","F6":"7362511.993"},{"Metabolite":"[Similar to: 6-Aminocaproic acid; ΔMass: 19.0306 Da]","F4":"78937855.97","F5":"3896498.119","F6":"4893396.385"},{"Metabolite":"[Similar to: 6-Methyl-4-(2-thienylmethyl)-2,3-dihydropyridazin-3-one; ΔMass: 49.0186 Da]","F4":"20819691.98","F5":"564734.9387","F6":"308492.2239"},{"Metabolite":"[Similar to: 9-Nitrooleate; ΔMass: 152.1203 Da]","F4":"105813941.6","F5":"6092876.839","F6":"5583183.18"},{"Metabolite":"[Similar to: 9-Nitrooleate; ΔMass: 171.1512 Da]","F4":"147507258.8","F5":"23870924.73","F6":"11426937.53"},{"Metabolite":"[Similar to: Amobarbital; ΔMass: 0.1878 Da]","F4":"3517295.237","F5":"219787.4973","F6":"624514352.7"},{"Metabolite":"[Similar to: Amphomycin; ΔMass: 1069.5860 Da]","F4":"201908483.1","F5":"1505834.129","F6":"19574020.78"},{"Metabolite":"[Similar to: Artemisinin; ΔMass: -21.8314 Da]","F4":"241877.0737","F5":"15407104.6","F6":"558135.557"},{"Metabolite":"[Similar to: Azoxystrobin; ΔMass: 206.0273 Da]","F4":"224225.4304","F5":"352555.4761","F6":"44395101.55"},{"Metabolite":"[Similar to: Butylisopropylamine; ΔMass: 0.0613 Da]","F4":"21895137.8","F5":"1160587.2","F6":"16863747.09"},{"Metabolite":"[Similar to: Celiprolol; ΔMass: 259.1854 Da]","F4":"135078.2426","F5":"267495.6485","F6":"435982951.6"},{"Metabolite":"[Similar to: Colistin; ΔMass: 996.7933 Da]","F4":"1499278.411","F5":"226418.9596","F6":"239260163.9"},{"Metabolite":"[Similar to: Colistin; ΔMass: 997.7171 Da]","F4":"1058130.138","F5":"54579059.04","F6":"455276.7269"},{"Metabolite":"[Similar to: DL-Arginine; ΔMass: -0.9967 Da]","F4":"233777.1418","F5":"225298.9336","F6":"583316693.4"},{"Metabolite":"[Similar to: Germanasim E; ΔMass: 300.4860 Da]","F4":"59799754.55","F5":"44827.15807","F6":"445885.8036"},{"Metabolite":"[Similar to: Germanasim E; ΔMass: 315.9890 Da]","F4":"160804.1126","F5":"148492.8002","F6":"14915605.58"},{"Metabolite":"[Similar to: Imidazolelactic acid; ΔMass: 0.0770 Da]","F4":"112499224.5","F5":"596190.0396","F6":"463566.4017"},{"Metabolite":"[Similar to: Imidazolelactic acid; ΔMass: -1.0315 Da]","F4":"1368687.069","F5":"3877762.749","F6":"26326770179"},{"Metabolite":"[Similar to: L-Aspartic acid; ΔMass: -40.9496 Da]","F4":"199246320.8","F5":"669513.9773","F6":"425011.941"},{"Metabolite":"[Similar to: Linezolid; ΔMass: 235.0924 Da]","F4":"506373.5932","F5":"399835.2302","F6":"56069891.52"},{"Metabolite":"[Similar to: Linezolid; ΔMass: 236.0956 Da]","F4":"3065195.505","F5":"5400060.643","F6":"1577389222"},{"Metabolite":"[Similar to: Linezolid; ΔMass: 236.0956 Da] (2)","F4":"822056.9786","F5":"2161484.306","F6":"376372019.9"},{"Metabolite":"[Similar to: Linezolid; ΔMass: 236.0956 Da] (3)","F4":"949266.6023","F5":"1723546.543","F6":"238997235.8"},{"Metabolite":"[Similar to: Muramic acid; ΔMass: -0.8542 Da]","F4":"304117.4271","F5":"7285302.59","F6":"1379099.536"},{"Metabolite":"[Similar to: Muramic acid; ΔMass: 0.9482 Da]","F4":"155112.4979","F5":"604376.7305","F6":"78015577.26"},{"Metabolite":"[Similar to: Muramic acid; ΔMass: 0.9846 Da]","F4":"285569.582","F5":"2731049.507","F6":"93766526.49"},{"Metabolite":"[Similar to: Muramic acid; ΔMass: -1.0029 Da]","F4":"557748.2745","F5":"5707101.803","F6":"1354934327"},{"Metabolite":"[Similar to: N,N-Diisopropylethylamine (DIPEA); ΔMass: -40.9899 Da]","F4":"16867161.66","F5":"5196887.338","F6":"6824561.141"},{"Metabolite":"[Similar to: N3-(4-Methylbenzyl)pyridin-3-amine; ΔMass: 94.1198 Da]","F4":"21647757.19","F5":"5914262.959","F6":"7217122.261"},{"Metabolite":"[Similar to: N3-(4-Methylbenzyl)pyridin-3-amine; ΔMass: 95.0156 Da]","F4":"396193861.7","F5":"2484402.079","F6":"2076741.821"},{"Metabolite":"[Similar to: N4-Acetylsulfamethoxazole; ΔMass: -0.0012 Da]","F4":"171199.0815","F5":"48154774.38","F6":"1361877.516"},{"Metabolite":"[Similar to: N-Acetylneuraminic acid; ΔMass: -1.0028 Da]","F4":"109230.114","F5":"98515.408","F6":"18964195.8"},{"Metabolite":"[Similar to: N-Acetylneuraminic acid; ΔMass: 35.9742 Da]","F4":"180658.5704","F5":"1055841.391","F6":"23382387.57"},{"Metabolite":"[Similar to: N-Acetylneuraminic acid; ΔMass: 37.0056 Da]","F4":"215233.1032","F5":"163400.9641","F6":"13135946.86"},{"Metabolite":"[Similar to: N-Acetylneuraminic acid; ΔMass: 37.0081 Da]","F4":"200204.1871","F5":"11442550.13","F6":"1267475.576"},{"Metabolite":"[Similar to: PEG n6; ΔMass: -16.9798 Da]","F4":"185552.5189","F5":"543321.1786","F6":"55511015.39"},{"Metabolite":"[Similar to: PEG n6; ΔMass: -17.9637 Da]","F4":"437174.7156","F5":"383070.9865","F6":"16998496.64"},{"Metabolite":"[Similar to: PEG n7; ΔMass: -17.9636 Da]","F4":"304694.9569","F5":"2396687.241","F6":"18055883.22"},{"Metabolite":"[Similar to: Phalloidin; ΔMass: 420.0745 Da]","F4":"354102.9614","F5":"429486.6542","F6":"37506687.85"},{"Metabolite":"[Similar to: Proline; ΔMass: -39.0107 Da]","F4":"130612.0459","F5":"83372.5242","F6":"14130218.62"},{"Metabolite":"[Similar to: Propranolol; ΔMass: 155.1218 Da]","F4":"238404.9885","F5":"99336697.3","F6":"6642422.052"},{"Metabolite":"[Similar to: Protirelin; ΔMass: 0.2516 Da]","F4":"136015.8691","F5":"62445267.08","F6":"1105833.686"},{"Metabolite":"[Similar to: Sildenafil methylsulfonyl; ΔMass: 137.1792 Da]","F4":"39284784.53","F5":"1341635.255","F6":"3384947.258"},{"Metabolite":"[Similar to: Tetraglyme; ΔMass: -15.9944 Da]","F4":"64669816.21","F5":"11801220.72","F6":"9535424.303"},{"Metabolite":"[Similar to: Triamcinolone acetonide; ΔMass: 210.1545 Da]","F4":"17112622.9","F5":"37875524.53","F6":"175142.4834"},{"Metabolite":"[Similar to: Triamcinolone acetonide; ΔMass: 211.1053 Da]","F4":"621629.6106","F5":"984506.7501","F6":"270607443.1"},{"Metabolite":"[Similar to: Triamcinolone acetonide; ΔMass: 211.1676 Da]","F4":"172288.587","F5":"239789.7589","F6":"17842865.61"},{"Metabolite":"[Similar to: Tributylamine; ΔMass: 73.1504 Da]","F4":"627781682.1","F5":"21992479.15","F6":"87821168.05"},{"Metabolite":"[Similar to: Triethanolamine; ΔMass: 1.0892 Da]","F4":"10012414.07","F5":"13053444.38","F6":"12848800.2"},{"Metabolite":"[Similar to: α-Methyl-DL-histidine; ΔMass: 4.1259 Da]","F4":"841673.0318","F5":"272645986.3","F6":"984324.1194"},{"Metabolite":"[Similar to: γ-Aminopropyltriethoxysilane; ΔMass: 101.1122 Da]","F4":"71658404.58","F5":"565915.198","F6":"864567.6724"},{"Metabolite":"[Similar to: γ-Aminopropyltriethoxysilane; ΔMass: 102.0499 Da]","F4":"82000143.08","F5":"17309798.87","F6":"580262.2895"},{"Metabolite":"[Similar to: γ-Aminopropyltriethoxysilane; ΔMass: 124.1607 Da]","F4":"373030788.6","F5":"69124627.37","F6":"76826587.92"},{"Metabolite":"[Similar to: γ-Aminopropyltriethoxysilane; ΔMass: 83.1342 Da]","F4":"102349644.3","F5":"29941602.96","F6":"33169690.09"},{"Metabolite":"[Similar to: γ-Aminopropyltriethoxysilane; ΔMass: 83.2456 Da]","F4":"73465562.12","F5":"105506.3684","F6":"857689.7244"},{"Metabolite":"[Similar to: γ-Aminopropyltriethoxysilane; ΔMass: 84.0917 Da]","F4":"12284187.87","F5":"509466.2707","F6":"839283.8407"},{"Metabolite":"[Similar to: γ-Aminopropyltriethoxysilane; ΔMass: 84.0917 Da] (2)","F4":"5425063.552","F5":"785345.901","F6":"197779.2069"},{"Metabolite":"[Similar to: Υ-Aminobutyric acid (GABA); ΔMass: -0.9721 Da]","F4":"4469137.097","F5":"7668132.575","F6":"162559313.3"},{"Metabolite":"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine","F4":"3686062.598","F5":"16190548.94","F6":"169919.3931"},{"Metabolite":"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide","F4":"7463786.913","F5":"13080200.23","F6":"1181902.784"},{"Metabolite":"1-{[(3S,4S,5R)-2,3,4-Trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}-2-pyrrolidinecarboxylic acid (non-preferred name)","F4":"378305.8203","F5":"23047244.39","F6":"196261633.9"},{"Metabolite":"11-Aminoundecanoic acid","F4":"209400260.6","F5":"101518773.8","F6":"45155298.82"},{"Metabolite":"2-(Diethylamino)ethanol","F4":"1477986928","F5":"420252212.7","F6":"345840275"},{"Metabolite":"2-(Diethylamino)ethanol (2)","F4":"626909457.7","F5":"311840745.5","F6":"206059047"},{"Metabolite":"2,2,6,6-Tetramethyl-1-piperidinol (TEMPO)","F4":"48760586.55","F5":"928390.364","F6":"858410.0844"},{"Metabolite":"2,4,6-triaminotoluene","F4":"42194744.3","F5":"173831.9649","F6":"3879205.594"},{"Metabolite":"2,4-Dimethyloxazole","F4":"134877.3733","F5":"621030.3462","F6":"17964074.02"},{"Metabolite":"2-[(2-Methylimidazo[1,2-a]pyridin-3-yl)carbonyl]hydrazine-1-carboxamide","F4":"451867.0544","F5":"25109645.15","F6":"5869938315"},{"Metabolite":"2-[(2-Methylimidazo[1,2-a]pyridin-3-yl)carbonyl]hydrazine-1-carboxamide (2)","F4":"176234.3564","F5":"136304351","F6":"13616533.58"},{"Metabolite":"2080745","F4":"218159.018","F5":"238603.4563","F6":"210105163.2"},{"Metabolite":"2085522","F4":"8673358.486","F5":"37147681.72","F6":"900173.8328"},{"Metabolite":"2908","F4":"314557.1356","F5":"511674.943","F6":"306148012.9"},{"Metabolite":"2908 (2)","F4":"284034.9821","F5":"371031.631","F6":"75991515.96"},{"Metabolite":"2-Acetamido-2-deoxyglucose","F4":"215648.3372","F5":"175904.6925","F6":"28923228.97"},{"Metabolite":"2-Acetamido-2-deoxyglucose 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(2)","F4":"239571479.9","F5":"131067851.5","F6":"22608036.63"},{"Metabolite":"Pulcherriminic acid","F4":"14267476.84","F5":"17810751.54","F6":"667122.8679"},{"Metabolite":"PYRIDOXAMINE","F4":"146424246.8","F5":"451792244","F6":"1890100.517"},{"Metabolite":"Pyrogallol","F4":"183639.0176","F5":"238997.7453","F6":"57089875.55"},{"Metabolite":"Reduced Glutathione","F4":"153700.1479","F5":"134629.9534","F6":"23412344.89"},{"Metabolite":"RG8841500","F4":"8876211.942","F5":"16104420.08","F6":"516924.1906"},{"Metabolite":"S-Allyl propanethioate","F4":"138442.9901","F5":"99446.18303","F6":"230033128.4"},{"Metabolite":"spinacine","F4":"191544.8317","F5":"123329.735","F6":"102714293.7"},{"Metabolite":"Streptamine","F4":"448428.8398","F5":"693192.1013","F6":"221490547.3"},{"Metabolite":"Streptamine (2)","F4":"231138.867","F5":"1368849.217","F6":"122258227.3"},{"Metabolite":"tert-Butyl 3-amino-1-methyl-2,3-dioxopropylcarbamate","F4":"907439.2329","F5":"5034903.52","F6":"20412539.78"},{"Metabolite":"Tetraacetylethylenediamine","F4":"733157.2782","F5":"34846167.01","F6":"242417039.9"},{"Metabolite":"THP(A)","F4":"2539434.313","F5":"5100437.479","F6":"2573542874"},{"Metabolite":"Threonine","F4":"1988325.385","F5":"11143311.03","F6":"26839802722"},{"Metabolite":"Threonylserine","F4":"183207.5789","F5":"189680.226","F6":"11686971.33"},{"Metabolite":"Tiformin","F4":"75572326.82","F5":"847365.4664","F6":"349550.871"},{"Metabolite":"tin(ii) hydride","F4":"163288918.7","F5":"296074427.8","F6":"13140728.45"},{"Metabolite":"Triethanolamine","F4":"59438906.76","F5":"36727006.18","F6":"6663634.066"},{"Metabolite":"Triethylamine","F4":"45274353.62","F5":"1748997.008","F6":"17284600.27"},{"Metabolite":"Triethylamine (2)","F4":"13375653.29","F5":"1333271.215","F6":"1771494.409"},{"Metabolite":"trimethadione","F4":"1601120.981","F5":"1775869.608","F6":"2038884700"},{"Metabolite":"trimethadione (2)","F4":"892134.5988","F5":"945445.0183","F6":"702224323.5"},{"Metabolite":"trimethadione (3)","F4":"1577475.704","F5":"2779330.893","F6":"716102886.8"},{"Metabolite":"trimethadione (4)","F4":"55497190.51","F5":"2615913.651","F6":"4492577.175"},{"Metabolite":"trimethylglycine","F4":"437303126.6","F5":"109476467","F6":"39479416.15"},{"Metabolite":"Tris(hydroxymethyl)aminomethane","F4":"312937.2912","F5":"399549.2443","F6":"41301629.25"},{"Metabolite":"UB6600000","F4":"837828444.7","F5":"13909529.98","F6":"13181440.19"},{"Metabolite":"val-arg","F4":"163436.9616","F5":"299577.0451","F6":"106138127.4"},{"Metabolite":"Val-lys","F4":"164276.5768","F5":"217169.9669","F6":"31514471.82"},{"Metabolite":"Veronal","F4":"135049416.9","F5":"8306220.782","F6":"859877.996"},{"Metabolite":"Veronal (2)","F4":"7834142.966","F5":"1802088.755","F6":"16119564.66"},{"Metabolite":"YU0650000","F4":"1293817.077","F5":"1238442.107","F6":"20776850.54"},{"Metabolite":"ZV4","F4":"776703456.2","F5":"11794276.02","F6":"26647662.35"},{"Metabolite":"β-Alanine","F4":"8619658.282","F5":"62818299.6","F6":"2396410660"},{"Metabolite":"β-Alanine (2)","F4":"5708691.056","F5":"32905884.2","F6":"584682535.1"},{"Metabolite":"β-Alanine (3)","F4":"2749406.513","F5":"31553350.21","F6":"141874585.3"}],

"Metabolites":[{"Metabolite":"(+)-Eudesmin","Formula":"C22 H26 O6","Molecular Weight":"386.17247","Retention times [min]":"2.751"},{"Metabolite":"(±)-Abscisic acid","Formula":"C15 H20 O4","Molecular Weight":"286.11605","Retention times [min]":"3.806"},{"Metabolite":"(2S)-2-Piperazinecarboxamide","Formula":"C5 H11 N3 O","Molecular Weight":"129.09018","Retention times [min]":"5.846"},{"Metabolite":"(2S)-2-Piperazinecarboxamide (2)","Formula":"C5 H11 N3 O","Molecular Weight":"129.09034","Retention times [min]":"3.19"},{"Metabolite":"(2S)-3-Hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name)","Formula":"C10 H19 N O8","Molecular Weight":"281.11063","Retention times [min]":"5.423"},{"Metabolite":"(2S)-3-Hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name) (2)","Formula":"C10 H19 N O8","Molecular Weight":"281.11068","Retention times [min]":"5.643"},{"Metabolite":"(2S)-3-Hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name) (3)","Formula":"C10 H19 N O8","Molecular Weight":"281.11069","Retention times [min]":"6.014"},{"Metabolite":"(2S)-3-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name) (4)","Formula":"C11 H21 N O7","Molecular Weight":"279.13134","Retention times [min]":"3.613"},{"Metabolite":"(2Z)-2-Aminobut-2-enoate","Formula":"C4 H7 N O2","Molecular Weight":"101.04818","Retention times [min]":"5.767"},{"Metabolite":"(4R)-4-{[(4R)-4-Hydroxy-1-methyl-L-prolyl]oxy}-1-methyl-L-proline","Formula":"C12 H20 N2 O5","Molecular Weight":"272.13667","Retention times [min]":"3.447"},{"Metabolite":"[(1,2-Dioxo-1,2-ethanediyl)bis(oxy)]diammonium","Formula":"C2 H6 N2 O4","Molecular Weight":"122.03303","Retention times [min]":"6.776"},{"Metabolite":"[Similar to: (2S,3R,4R,5S,6E,14S)-4-Acetoxy-2-ammonio-3,5,14-trihydroxy-6-icosenoate; ΔMass: 229.2344 Da]","Formula":"C6 H12 N4 P2","Molecular Weight":"202.05392","Retention times [min]":"8.362"},{"Metabolite":"[Similar to: (3R,4S)-3-Ethyl-4-{2-[(1-naphthylmethyl)amino]-2-oxoethyl}-N-[3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide; ΔMass: 303.1625 Da]","Formula":"C5 H6 N8 O","Molecular Weight":"194.06652","Retention times [min]":"3.593"},{"Metabolite":"[Similar to: (4R,9β,23E)-2-(β-D-Glucopyranosyloxy)-16,20-dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate; ΔMass: 416.3763 Da]","Formula":"C7 H14 O5 P4","Molecular Weight":"301.98011","Retention times [min]":"4.713"},{"Metabolite":"[Similar to: (4R,9β,23E)-2-(β-D-Glucopyranosyloxy)-16,20-dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate; ΔMass: 476.2302 Da]","Formula":"C11 H18 N2 O4","Molecular Weight":"242.12628","Retention times [min]":"3.432"},{"Metabolite":"[Similar to: 1-({(2R,3S,4R,5S)-3,4-Dihydroxy-5-[2-(4-morpholinyl)-2-oxoethyl]tetrahydro-2-furanyl}methyl)-3-(3-fluorophenyl)urea; ΔMass: 294.0648 Da]","Formula":"C5 H13 N O","Molecular Weight":"103.1001","Retention times [min]":"3.068"},{"Metabolite":"[Similar to: 10-Deacetylbaccatin III; ΔMass: 181.1173 Da]","Formula":"C10 H17 N7 O8","Molecular Weight":"363.11357","Retention times [min]":"6.065"},{"Metabolite":"[Similar to: 15-epi Cloprostenol; ΔMass: 182.2474 Da]","Formula":"","Molecular Weight":"241.91782","Retention times [min]":"3.779"},{"Metabolite":"[Similar to: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-N'-(2-furylcarbonyl)-4,5-dimethoxybenzohydrazide; ΔMass: 125.1855 Da]","Formula":"C4 H8 N2 O5 P2 S","Molecular Weight":"257.96266","Retention times [min]":"5.449"},{"Metabolite":"[Similar to: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-N'-(2-furylcarbonyl)-4,5-dimethoxybenzohydrazide; ΔMass: 125.2564 Da]","Formula":"C3 H2 Cl N2 O4 P3","Molecular Weight":"257.8917","Retention times [min]":"5.418"},{"Metabolite":"[Similar to: 3-(4-Phenylpiperazino)-2-(2-pyridylsulfonyl)acrylonitrile; ΔMass: 142.0187 Da]","Formula":"C11 H17 O2 P","Molecular Weight":"212.0964","Retention times [min]":"3.52"},{"Metabolite":"[Similar to: 3-Chloro-N-{methyl(oxo)[5-(trifluoromethyl)-2-pyridinyl]-λ6-sulfanylidene}-5-(trifluoromethyl)-2-pyridinecarboxamide; ΔMass: 228.9967 Da]","Formula":"C6 H7 N2 O2 P S","Molecular Weight":"201.99628","Retention times [min]":"5.736"},{"Metabolite":"[Similar to: 3-Hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazin-2(1H)-one; ΔMass: -52.0757 Da]","Formula":"C11 H20 N2 O8","Molecular Weight":"308.12163","Retention times [min]":"6.03"},{"Metabolite":"[Similar to: 3-Hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazin-2(1H)-one; ΔMass: 65.0293 Da]","Formula":"C6 H10 N O2 P S","Molecular Weight":"191.01669","Retention times [min]":"6.05"},{"Metabolite":"[Similar to: 3-Hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazin-2(1H)-one; ΔMass: -74.0574 Da]","Formula":"C11 H19 N6 O2 P S","Molecular Weight":"330.10334","Retention times [min]":"6.107"},{"Metabolite":"[Similar to: 3-Hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazin-2(1H)-one; ΔMass: -80.1178 Da]","Formula":"C12 H24 N4 O7","Molecular Weight":"336.1638","Retention times [min]":"5.97"},{"Metabolite":"[Similar to: 4-(1-Methyl-4-nitro-1H-imidazol-5-yl)morpholine; ΔMass: 28.0256 Da]","Formula":"C9 H13 O2 P","Molecular Weight":"184.06532","Retention times [min]":"3.741"},{"Metabolite":"[Similar to: 4-Allyl-5-[1-(4-chlorophenoxy)ethyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione; ΔMass: 201.0010 Da]","Formula":"","Molecular Weight":"94.0536","Retention times [min]":"3.264"},{"Metabolite":"[Similar to: 6-Aminocaproic acid; ΔMass: 19.0306 Da]","Formula":"C5 H8 N2 O","Molecular Weight":"112.06398","Retention times [min]":"3.479"},{"Metabolite":"[Similar to: 6-Methyl-4-(2-thienylmethyl)-2,3-dihydropyridazin-3-one; ΔMass: 49.0186 Da]","Formula":"","Molecular Weight":"157.03283","Retention times [min]":"4.818"},{"Metabolite":"[Similar to: 9-Nitrooleate; ΔMass: 152.1203 Da]","Formula":"C8 H17 N O3","Molecular Weight":"175.12063","Retention times [min]":"3.406"},{"Metabolite":"[Similar to: 9-Nitrooleate; ΔMass: 171.1512 Da]","Formula":"C7 H12 N2 O2","Molecular Weight":"156.08973","Retention times [min]":"3.281"},{"Metabolite":"[Similar to: Amobarbital; ΔMass: 0.1878 Da]","Formula":"C4 H4 O7 P2","Molecular Weight":"225.94399","Retention times [min]":"3.849"},{"Metabolite":"[Similar to: Amphomycin; ΔMass: 1069.5860 Da]","Formula":"C6 H14 N4 O P2","Molecular Weight":"220.06432","Retention times [min]":"8.323"},{"Metabolite":"[Similar to: Artemisinin; ΔMass: -21.8314 Da]","Formula":"C6 H9 Cl N2 O8 S","Molecular Weight":"303.97817","Retention times [min]":"4.717"},{"Metabolite":"[Similar to: Azoxystrobin; ΔMass: 206.0273 Da]","Formula":"C6 H15 N O6","Molecular Weight":"197.08955","Retention times [min]":"4.615"},{"Metabolite":"[Similar to: Butylisopropylamine; ΔMass: 0.0613 Da]","Formula":"C4 H9 N3 O","Molecular Weight":"115.07476","Retention times [min]":"3.333"},{"Metabolite":"[Similar to: Celiprolol; ΔMass: 259.1854 Da]","Formula":"","Molecular Weight":"120.06167","Retention times [min]":"5.413"},{"Metabolite":"[Similar to: Colistin; ΔMass: 996.7933 Da]","Formula":"","Molecular Weight":"157.95665","Retention times [min]":"3.854"},{"Metabolite":"[Similar to: Colistin; ΔMass: 997.7171 Da]","Formula":"","Molecular Weight":"157.0328","Retention times [min]":"4.411"},{"Metabolite":"[Similar to: DL-Arginine; ΔMass: -0.9967 Da]","Formula":"","Molecular Weight":"175.10841","Retention times [min]":"5.84"},{"Metabolite":"[Similar to: Germanasim E; ΔMass: 300.4860 Da]","Formula":"","Molecular Weight":"335.68299","Retention times [min]":"5.838"},{"Metabolite":"[Similar to: Germanasim E; ΔMass: 315.9890 Da]","Formula":"C11 H24 N6 O5","Molecular Weight":"320.18007","Retention times [min]":"5.621"},{"Metabolite":"[Similar to: Imidazolelactic acid; ΔMass: 0.0770 Da]","Formula":"C2 H5 Cl N2 O2 S","Molecular Weight":"155.97652","Retention times [min]":"8.351"},{"Metabolite":"[Similar to: Imidazolelactic acid; ΔMass: -1.0315 Da]","Formula":"C6 H11 N3 O2","Molecular Weight":"157.08497","Retention times [min]":"5.893"},{"Metabolite":"[Similar to: L-Aspartic acid; ΔMass: -40.9496 Da]","Formula":"C2 H7 Cl N2 O3 S","Molecular Weight":"173.98708","Retention times [min]":"8.354"},{"Metabolite":"[Similar to: Linezolid; ΔMass: 235.0924 Da]","Formula":"","Molecular Weight":"102.05142","Retention times [min]":"5.905"},{"Metabolite":"[Similar to: Linezolid; ΔMass: 236.0956 Da]","Formula":"","Molecular Weight":"101.0482","Retention times [min]":"5.972"},{"Metabolite":"[Similar to: Linezolid; ΔMass: 236.0956 Da] (2)","Formula":"","Molecular Weight":"101.0482","Retention times [min]":"5.9"},{"Metabolite":"[Similar to: Linezolid; ΔMass: 236.0956 Da] (3)","Formula":"","Molecular Weight":"101.0482","Retention times [min]":"5.837"},{"Metabolite":"[Similar to: Muramic acid; ΔMass: -0.8542 Da]","Formula":"C5 H8 N2 O2 P4","Molecular Weight":"251.95471","Retention times [min]":"5.394"},{"Metabolite":"[Similar to: Muramic acid; ΔMass: 0.9482 Da]","Formula":"C10 H22 N2 O5","Molecular Weight":"250.15234","Retention times [min]":"5.946"},{"Metabolite":"[Similar to: Muramic acid; ΔMass: 0.9846 Da]","Formula":"C9 H18 N2 O6","Molecular Weight":"250.11594","Retention times [min]":"6.008"},{"Metabolite":"[Similar to: Muramic acid; ΔMass: -1.0029 Da]","Formula":"C3 H12 N10 O4","Molecular Weight":"252.10341","Retention times [min]":"4.498"},{"Metabolite":"[Similar to: N,N-Diisopropylethylamine (DIPEA); ΔMass: -40.9899 Da]","Formula":"C9 H18 N2 O","Molecular Weight":"170.14161","Retention times [min]":"2.934"},{"Metabolite":"[Similar to: N3-(4-Methylbenzyl)pyridin-3-amine; ΔMass: 94.1198 Da]","Formula":"","Molecular Weight":"103.99588","Retention times [min]":"3.09"},{"Metabolite":"[Similar to: N3-(4-Methylbenzyl)pyridin-3-amine; ΔMass: 95.0156 Da]","Formula":"C5 H13 N O","Molecular Weight":"103.10011","Retention times [min]":"3.234"},{"Metabolite":"[Similar to: N4-Acetylsulfamethoxazole; ΔMass: -0.0012 Da]","Formula":"C8 H13 N3 O9","Molecular Weight":"295.06392","Retention times [min]":"5.654"},{"Metabolite":"[Similar to: N-Acetylneuraminic acid; ΔMass: -1.0028 Da]","Formula":"","Molecular Weight":"310.10875","Retention times [min]":"6.901"},{"Metabolite":"[Similar to: N-Acetylneuraminic acid; ΔMass: 35.9742 Da]","Formula":"C5 H20 N7 O4 P","Molecular Weight":"273.1318","Retention times [min]":"5.948"},{"Metabolite":"[Similar to: N-Acetylneuraminic acid; ΔMass: 37.0056 Da]","Formula":"C11 H16 N2 O6","Molecular Weight":"272.10038","Retention times [min]":"6.024"},{"Metabolite":"[Similar to: N-Acetylneuraminic acid; ΔMass: 37.0081 Da]","Formula":"C7 H12 N8 O4","Molecular Weight":"272.09786","Retention times [min]":"6"},{"Metabolite":"[Similar to: PEG n6; ΔMass: -16.9798 Da]","Formula":"C13 H21 N3 O5","Molecular Weight":"299.14761","Retention times [min]":"3.594"},{"Metabolite":"[Similar to: PEG n6; ΔMass: -17.9637 Da]","Formula":"C13 H20 N2 O6","Molecular Weight":"300.13151","Retention times [min]":"3.604"},{"Metabolite":"[Similar to: PEG n7; ΔMass: -17.9636 Da]","Formula":"C15 H24 N2 O7","Molecular Weight":"344.15769","Retention times [min]":"3.445"},{"Metabolite":"[Similar to: Phalloidin; ΔMass: 420.0745 Da]","Formula":"C18 H32 N4 O4","Molecular Weight":"368.24178","Retention times [min]":"3.618"},{"Metabolite":"[Similar to: Proline; ΔMass: -39.0107 Da]","Formula":"C7 H10 N2 O2","Molecular Weight":"154.07401","Retention times [min]":"5.018"},{"Metabolite":"[Similar to: Propranolol; ΔMass: 155.1218 Da]","Formula":"","Molecular Weight":"104.03545","Retention times [min]":"5.615"},{"Metabolite":"[Similar to: Protirelin; ΔMass: 0.2516 Da]","Formula":"C5 H4 N2 O13 P2","Molecular Weight":"361.91862","Retention times [min]":"5.633"},{"Metabolite":"[Similar to: Sildenafil methylsulfonyl; ΔMass: 137.1792 Da]","Formula":"C4 H6 N3 O5 P3","Molecular Weight":"268.95194","Retention times [min]":"8.376"},{"Metabolite":"[Similar to: Tetraglyme; ΔMass: -15.9944 Da]","Formula":"C10 H22 O6","Molecular Weight":"238.1411","Retention times [min]":"3.232"},{"Metabolite":"[Similar to: Triamcinolone acetonide; ΔMass: 210.1545 Da]","Formula":"C6 H13 N2 O5 P","Molecular Weight":"224.05595","Retention times [min]":"3.684"},{"Metabolite":"[Similar to: Triamcinolone acetonide; ΔMass: 211.1053 Da]","Formula":"C8 H17 N O6","Molecular Weight":"223.10514","Retention times [min]":"4.002"},{"Metabolite":"[Similar to: Triamcinolone acetonide; ΔMass: 211.1676 Da]","Formula":"C7 H14 N O3 P S","Molecular Weight":"223.04285","Retention times [min]":"3.959"},{"Metabolite":"[Similar to: Tributylamine; ΔMass: 73.1504 Da]","Formula":"C5 H8 N2 O","Molecular Weight":"112.06391","Retention times [min]":"3.281"},{"Metabolite":"[Similar to: Triethanolamine; ΔMass: 1.0892 Da]","Formula":"C8 H4 O3","Molecular Weight":"148.01599","Retention times [min]":"19.043"},{"Metabolite":"[Similar to: α-Methyl-DL-histidine; ΔMass: 4.1259 Da]","Formula":"","Molecular Weight":"164.95928","Retention times [min]":"3.926"},{"Metabolite":"[Similar to: γ-Aminopropyltriethoxysilane; ΔMass: 101.1122 Da]","Formula":"C6 H4 N2 O","Molecular Weight":"120.03249","Retention times [min]":"3.763"},{"Metabolite":"[Similar to: γ-Aminopropyltriethoxysilane; ΔMass: 102.0499 Da]","Formula":"C5 H13 N O2","Molecular Weight":"119.09478","Retention times [min]":"3.485"},{"Metabolite":"[Similar to: γ-Aminopropyltriethoxysilane; ΔMass: 124.1607 Da]","Formula":"","Molecular Weight":"96.984","Retention times [min]":"8.355"},{"Metabolite":"[Similar to: γ-Aminopropyltriethoxysilane; ΔMass: 83.1342 Da]","Formula":"C2 H8 N2 O P2","Molecular Weight":"138.0105","Retention times [min]":"8.325"},{"Metabolite":"[Similar to: γ-Aminopropyltriethoxysilane; ΔMass: 83.2456 Da]","Formula":"","Molecular Weight":"137.89907","Retention times [min]":"5.984"},{"Metabolite":"[Similar to: γ-Aminopropyltriethoxysilane; ΔMass: 84.0917 Da]","Formula":"","Molecular Weight":"137.05306","Retention times [min]":"6.005"},{"Metabolite":"[Similar to: γ-Aminopropyltriethoxysilane; ΔMass: 84.0917 Da] (2)","Formula":"","Molecular Weight":"137.05297","Retention times [min]":"6.234"},{"Metabolite":"[Similar to: Υ-Aminobutyric acid (GABA); ΔMass: -0.9721 Da]","Formula":"","Molecular Weight":"104.03539","Retention times [min]":"3.853"},{"Metabolite":"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine","Formula":"C9 H14 N2 O4","Molecular Weight":"214.09506","Retention times [min]":"3.121"},{"Metabolite":"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide","Formula":"C11 H16 N2 O5","Molecular Weight":"256.1054","Retention times [min]":"3.612"},{"Metabolite":"1-{[(3S,4S,5R)-2,3,4-Trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}-2-pyrrolidinecarboxylic acid (non-preferred name)","Formula":"C11 H19 N O7","Molecular Weight":"277.1157","Retention times [min]":"5.243"},{"Metabolite":"11-Aminoundecanoic acid","Formula":"C11 H23 N O2","Molecular Weight":"201.17264","Retention times [min]":"3.072"},{"Metabolite":"2-(Diethylamino)ethanol","Formula":"C6 H15 N O","Molecular Weight":"117.11562","Retention times [min]":"3.053"},{"Metabolite":"2-(Diethylamino)ethanol (2)","Formula":"C6 H15 N O","Molecular Weight":"117.11565","Retention times [min]":"2.953"},{"Metabolite":"2,2,6,6-Tetramethyl-1-piperidinol (TEMPO)","Formula":"C9 H19 N O","Molecular Weight":"157.14645","Retention times [min]":"3.017"},{"Metabolite":"2,4,6-triaminotoluene","Formula":"C7 H11 N3","Molecular Weight":"137.09506","Retention times [min]":"3.269"},{"Metabolite":"2,4-Dimethyloxazole","Formula":"C5 H7 N O","Molecular Weight":"97.05316","Retention times [min]":"5.304"},{"Metabolite":"2-[(2-Methylimidazo[1,2-a]pyridin-3-yl)carbonyl]hydrazine-1-carboxamide","Formula":"C10 H11 N5 O2","Molecular Weight":"233.08971","Retention times [min]":"4.507"},{"Metabolite":"2-[(2-Methylimidazo[1,2-a]pyridin-3-yl)carbonyl]hydrazine-1-carboxamide (2)","Formula":"C10 H11 N5 O2","Molecular Weight":"233.08971","Retention times [min]":"6.063"},{"Metabolite":"2080745","Formula":"C9 H20 N2 O2","Molecular Weight":"188.15209","Retention times [min]":"4.224"},{"Metabolite":"2085522","Formula":"C7 H10 N2 O","Molecular Weight":"138.07908","Retention times [min]":"3.49"},{"Metabolite":"2908","Formula":"C5 H11 N","Molecular Weight":"85.08961","Retention times [min]":"4.902"},{"Metabolite":"2908 (2)","Formula":"C5 H11 N","Molecular Weight":"85.0896","Retention times [min]":"4.074"},{"Metabolite":"2-Acetamido-2-deoxyglucose","Formula":"C8 H15 N O6","Molecular Weight":"221.08954","Retention times [min]":"5.055"},{"Metabolite":"2-Acetamido-2-deoxyglucose (2)","Formula":"C8 H15 N O6","Molecular Weight":"221.08957","Retention times [min]":"3.646"},{"Metabolite":"2-Amino-1H-benzimidazole","Formula":"C7 H7 N3","Molecular Weight":"133.06384","Retention times [min]":"2.93"},{"Metabolite":"2-Amino-2-deoxy-4-O-beta-D-galactopyranosyl-D-glucose","Formula":"C12 H23 N O10","Molecular Weight":"341.13178","Retention times [min]":"6.07"},{"Metabolite":"2-Amino-3-(1H-imidazol-4-yl)propan-1-ol","Formula":"C6 H11 N3 O","Molecular Weight":"141.09005","Retention times [min]":"3.3"},{"Metabolite":"2'-deamino-2'-hydroxy-6'-dehydroparomamine","Formula":"C12 H22 N2 O8","Molecular Weight":"322.13705","Retention times [min]":"4.325"},{"Metabolite":"2'-Deoxyadenosine","Formula":"C10 H13 N5 O3","Molecular Weight":"273.0843","Retention times [min]":"6.224"},{"Metabolite":"2'-deoxymugineic acid","Formula":"C12 H20 N2 O7","Molecular Weight":"304.12669","Retention times [min]":"4.483"},{"Metabolite":"2'-deoxymugineic acid (2)","Formula":"C12 H20 N2 O7","Molecular Weight":"304.12672","Retention times [min]":"4.615"},{"Metabolite":"2-Hydroxyfelbamate","Formula":"C11 H14 N2 O5","Molecular Weight":"254.08982","Retention times [min]":"3.575"},{"Metabolite":"2-Oxo-4-pentenoic acid","Formula":"C5 H6 O3","Molecular Weight":"114.03198","Retention times [min]":"4.157"},{"Metabolite":"3,4-Diaminopyridine","Formula":"C5 H7 N3","Molecular Weight":"109.06427","Retention times [min]":"5.915"},{"Metabolite":"3302","Formula":"C5 H6 N2 O","Molecular Weight":"110.0483","Retention times [min]":"3.736"},{"Metabolite":"3-Methyl-6,7,8-trihydropyrrolo[1,2-a]pyrimidin-2-one","Formula":"C8 H10 N2 O","Molecular Weight":"150.0791","Retention times [min]":"3.523"},{"Metabolite":"4-(2-Carboxy-1-azetidinyl)-N-(3-carboxy-3-hydroxypropyl)threonine","Formula":"C12 H20 N2 O8","Molecular Weight":"320.12142","Retention times [min]":"4.857"},{"Metabolite":"4,6-Dimethyl-2(1H)-pyrimidinone","Formula":"C6 H8 N2 O","Molecular Weight":"142.07416","Retention times [min]":"3.51"},{"Metabolite":"4,6-Dimethyl-2(1H)-pyrimidinone (2)","Formula":"C6 H8 N2 O","Molecular Weight":"124.06361","Retention times [min]":"3.601"},{"Metabolite":"4129939","Formula":"C5 H11 N O3 S","Molecular Weight":"165.04576","Retention times [min]":"5.429"},{"Metabolite":"4-ACETAMIDOBUTYRIC ACID","Formula":"C6 H11 N O3","Molecular Weight":"145.07367","Retention times [min]":"3.644"},{"Metabolite":"4-Aminopyridine","Formula":"C5 H6 N2","Molecular Weight":"94.053","Retention times [min]":"3.25"},{"Metabolite":"4-Aminopyridine (2)","Formula":"C5 H6 N2","Molecular Weight":"94.05348","Retention times [min]":"5.034"},{"Metabolite":"4-Imidazolemethanol","Formula":"C4 H6 N2 O","Molecular Weight":"98.04831","Retention times [min]":"3.515"},{"Metabolite":"4-methylthio-2-oxobutanoic acid","Formula":"C5 H8 O3 S","Molecular Weight":"148.01928","Retention times [min]":"5.402"},{"Metabolite":"4-Morpholinylacetic acid","Formula":"C6 H11 N O3","Molecular Weight":"145.07369","Retention times [min]":"3.467"},{"Metabolite":"4-Nitroaniline","Formula":"C6 H6 N2 O2","Molecular Weight":"138.04289","Retention times [min]":"3.725"},{"Metabolite":"4-Nitroaniline (2)","Formula":"C6 H6 N2 O2","Molecular Weight":"138.0429","Retention times [min]":"3.534"},{"Metabolite":"5-(N,N-Dimethylcarbamimidamido)-2-oxopentanoic acid","Formula":"C8 H15 N3 O3","Molecular Weight":"201.11089","Retention times [min]":"5.958"},{"Metabolite":"6-Oxolysine","Formula":"C6 H12 N2 O3","Molecular Weight":"160.08448","Retention times [min]":"6.086"},{"Metabolite":"6-Oxolysine (2)","Formula":"C6 H12 N2 O3","Molecular Weight":"160.08463","Retention times [min]":"4.381"},{"Metabolite":"6-Oxo-pipecolinic acid","Formula":"C6 H9 N O3","Molecular Weight":"143.05814","Retention times [min]":"6.037"},{"Metabolite":"ACPC","Formula":"C4 H7 N O2","Molecular Weight":"101.04806","Retention times [min]":"5.299"},{"Metabolite":"ACPC (2)","Formula":"C4 H7 N O2","Molecular Weight":"101.04806","Retention times [min]":"5.415"},{"Metabolite":"agmatine","Formula":"C5 H14 N4","Molecular Weight":"130.12175","Retention times [min]":"4.851"},{"Metabolite":"agmatine (2)","Formula":"C5 H14 N4","Molecular Weight":"130.12177","Retention times [min]":"4.054"},{"Metabolite":"ala-ser","Formula":"C6 H12 N2 O4","Molecular Weight":"176.07938","Retention times [min]":"4.411"},{"Metabolite":"Aminolevulinic acid","Formula":"C5 H9 N O3","Molecular Weight":"131.05838","Retention times [min]":"6.133"},{"Metabolite":"Aminolevulinic acid (2)","Formula":"C5 H9 N O3","Molecular Weight":"131.05837","Retention times [min]":"6.338"},{"Metabolite":"Aminolevulinic acid (3)","Formula":"C5 H9 N O3","Molecular Weight":"131.05809","Retention times [min]":"3.486"},{"Metabolite":"Aminolevulinic acid (4)","Formula":"C5 H9 N O3","Molecular Weight":"131.05837","Retention times [min]":"6.012"},{"Metabolite":"Aminolevulinic acid (5)","Formula":"C5 H9 N O3","Molecular Weight":"131.05837","Retention times [min]":"6.467"},{"Metabolite":"Aminolevulinic acid (6)","Formula":"C5 H9 N O3","Molecular Weight":"131.05814","Retention times [min]":"6.257"},{"Metabolite":"APM","Formula":"C7 H13 N O4","Molecular Weight":"175.08424","Retention times [min]":"4.952"},{"Metabolite":"arg-ala","Formula":"C9 H19 N5 O3","Molecular Weight":"245.14836","Retention times [min]":"4.43"},{"Metabolite":"Arg-pro","Formula":"C11 H21 N5 O3","Molecular Weight":"271.16397","Retention times [min]":"6.068"},{"Metabolite":"Arg-pro (2)","Formula":"C11 H21 N5 O3","Molecular Weight":"271.1639","Retention times [min]":"4.157"},{"Metabolite":"Betaine","Formula":"C5 H11 N O2","Molecular Weight":"117.07894","Retention times [min]":"4.417"},{"Metabolite":"Betaine (2)","Formula":"C5 H11 N O2","Molecular Weight":"117.07893","Retention times [min]":"4.832"},{"Metabolite":"Boc-Asn-Oh","Formula":"C9 H16 N2 O5","Molecular Weight":"232.10558","Retention times [min]":"3.671"},{"Metabolite":"Butabarbital","Formula":"C10 H16 N2 O3","Molecular Weight":"212.1156","Retention times [min]":"3.446"},{"Metabolite":"butalbital","Formula":"C11 H16 N2 O3","Molecular Weight":"224.11572","Retention times [min]":"3.104"},{"Metabolite":"Butoctamide semisuccinate","Formula":"C16 H29 N O5","Molecular Weight":"315.20431","Retention times [min]":"2.764"},{"Metabolite":"Caprolactam","Formula":"C6 H11 N O","Molecular Weight":"113.08414","Retention times [min]":"3.494"},{"Metabolite":"Caprolactam (2)","Formula":"C6 H11 N O","Molecular Weight":"113.08419","Retention times [min]":"3.294"},{"Metabolite":"Caprolactam (3)","Formula":"C6 H11 N O","Molecular Weight":"113.0843","Retention times [min]":"3.137"},{"Metabolite":"Carbofuran","Formula":"C12 H15 N O3","Molecular Weight":"221.10473","Retention times [min]":"4.335"},{"Metabolite":"Choline","Formula":"C5 H13 N O","Molecular Weight":"71.07409","Retention times [min]":"3.468"},{"Metabolite":"Choline Alfoscerate","Formula":"C8 H20 N O6 P","Molecular Weight":"257.10261","Retention times [min]":"5.292"},{"Metabolite":"Coprine","Formula":"C8 H14 N2 O4","Molecular Weight":"202.09505","Retention times [min]":"3.656"},{"Metabolite":"Cyclohexylamine","Formula":"C6 H13 N","Molecular Weight":"99.10524","Retention times [min]":"2.984"},{"Metabolite":"Cyprodenate","Formula":"C13 H25 N O2","Molecular Weight":"227.1883","Retention times [min]":"2.79"},{"Metabolite":"Cyprodenate (2)","Formula":"C13 H25 N O2","Molecular Weight":"227.18831","Retention times [min]":"19.085"},{"Metabolite":"D-(-)-Glutamine","Formula":"C5 H10 N2 O3","Molecular Weight":"146.06895","Retention times [min]":"5.53"},{"Metabolite":"Daminozide","Formula":"C6 H12 N2 O3","Molecular Weight":"160.08433","Retention times [min]":"5.951"},{"Metabolite":"Desoxymycin","Formula":"C21 H41 N7 O11","Molecular Weight":"567.28891","Retention times [min]":"2.743"},{"Metabolite":"D-Glucosamine","Formula":"C6 H13 N O5","Molecular Weight":"179.07919","Retention times [min]":"4.32"},{"Metabolite":"D-Glucosamine (2)","Formula":"C6 H13 N O5","Molecular Weight":"179.07921","Retention times [min]":"6.06"},{"Metabolite":"D-Glucosamine (3)","Formula":"C6 H13 N O5","Molecular Weight":"179.07915","Retention times [min]":"6.297"},{"Metabolite":"Dibutyl phthalate","Formula":"C16 H22 O4","Molecular Weight":"278.15157","Retention times [min]":"19.046"},{"Metabolite":"DL-Arginine","Formula":"C6 H14 N4 O2","Molecular Weight":"174.11145","Retention times [min]":"5.762"},{"Metabolite":"DL-Arginine (2)","Formula":"C6 H14 N4 O2","Molecular Weight":"174.1115","Retention times [min]":"5.428"},{"Metabolite":"DL-Arginine (3)","Formula":"C6 H14 N4 O2","Molecular Weight":"174.11149","Retention times [min]":"4.745"},{"Metabolite":"DL-Carnitine","Formula":"C7 H15 N O3","Molecular Weight":"161.10497","Retention times [min]":"3.172"},{"Metabolite":"DL-Glutamine","Formula":"C5 H10 N2 O3","Molecular Weight":"146.06893","Retention times [min]":"4.083"},{"Metabolite":"DL-Histidine","Formula":"C6 H9 N3 O2","Molecular Weight":"155.06933","Retention times [min]":"5.903"},{"Metabolite":"DL-Histidine (2)","Formula":"C6 H9 N3 O2","Molecular Weight":"155.06938","Retention times [min]":"5.218"},{"Metabolite":"D-Serine","Formula":"C3 H7 N O3","Molecular Weight":"105.04289","Retention times [min]":"6.126"},{"Metabolite":"Dulcin","Formula":"C9 H12 N2 O2","Molecular Weight":"180.08956","Retention times [min]":"3.165"},{"Metabolite":"Ethephon","Formula":"C2 H6 Cl O3 P","Molecular Weight":"143.97477","Retention times [min]":"2.746"},{"Metabolite":"Fucosamine","Formula":"C6 H13 N O4","Molecular Weight":"163.08428","Retention times [min]":"3.648"},{"Metabolite":"Gabapentin","Formula":"C9 H17 N O2","Molecular Weight":"171.12565","Retention times [min]":"3.015"},{"Metabolite":"gaboxadol","Formula":"C6 H8 N2 O2","Molecular Weight":"140.05839","Retention times [min]":"3.309"},{"Metabolite":"Galactosamine","Formula":"C6 H13 N O5","Molecular Weight":"179.07915","Retention times [min]":"4.139"},{"Metabolite":"gamma-Aminobutyric acid","Formula":"C4 H9 N O2","Molecular Weight":"103.06367","Retention times [min]":"3.519"},{"Metabolite":"g-Butyrobetaine","Formula":"C7 H15 N O2","Molecular Weight":"145.11008","Retention times [min]":"3.344"},{"Metabolite":"g-Guanidinobutyrate","Formula":"C5 H11 N3 O2","Molecular Weight":"145.08492","Retention times [min]":"3.193"},{"Metabolite":"glu-pro","Formula":"C10 H16 N2 O5","Molecular Weight":"244.10568","Retention times [min]":"3.594"},{"Metabolite":"glu-thr","Formula":"C9 H16 N2 O6","Molecular Weight":"248.10036","Retention times [min]":"4.321"},{"Metabolite":"glyceraldehyde 3-phosphate","Formula":"C3 H7 O6 P","Molecular Weight":"169.99813","Retention times [min]":"8.367"},{"Metabolite":"Glycine","Formula":"C2 H5 N O2","Molecular Weight":"75.0322","Retention times [min]":"5.453"},{"Metabolite":"Glycyl-4-hydroxyproline","Formula":"C7 H12 N2 O4","Molecular Weight":"188.07938","Retention times [min]":"3.923"},{"Metabolite":"Gly-l-pro","Formula":"C7 H12 N2 O3","Molecular Weight":"172.08473","Retention times [min]":"3.634"},{"Metabolite":"Gly-Lys","Formula":"C8 H17 N3 O3","Molecular Weight":"203.12674","Retention times [min]":"3.255"},{"Metabolite":"Guvacine","Formula":"C6 H9 N O2","Molecular Weight":"127.06328","Retention times [min]":"4.831"},{"Metabolite":"HEPES","Formula":"C8 H18 N2 O4 S","Molecular Weight":"238.09817","Retention times [min]":"4.956"},{"Metabolite":"Hexaconazole","Formula":"C14 H17 Cl2 N3 O","Molecular Weight":"313.07666","Retention times [min]":"5.796"},{"Metabolite":"Hexaconazole (2)","Formula":"C14 H17 Cl2 N3 O","Molecular Weight":"291.09479","Retention times [min]":"5.832"},{"Metabolite":"Histamine","Formula":"C5 H9 N3","Molecular Weight":"111.07988","Retention times [min]":"5.034"},{"Metabolite":"Homoanserine","Formula":"C11 H18 N4 O3","Molecular Weight":"254.13738","Retention times [min]":"5.035"},{"Metabolite":"Homocitrulline","Formula":"C7 H15 N3 O3","Molecular Weight":"189.11097","Retention times [min]":"3.677"},{"Metabolite":"Homo-L-arginine","Formula":"C7 H16 N4 O2","Molecular Weight":"188.12695","Retention times [min]":"5.076"},{"Metabolite":"Homo-L-arginine (2)","Formula":"C7 H16 N4 O2","Molecular Weight":"188.12705","Retention times [min]":"4.415"},{"Metabolite":"Imidazolepropionic acid","Formula":"C6 H8 N2 O2","Molecular Weight":"140.05846","Retention times [min]":"3.673"},{"Metabolite":"Kanosamine","Formula":"C6 H13 N O5","Molecular Weight":"161.06861","Retention times [min]":"4.14"},{"Metabolite":"Kanosamine (2)","Formula":"C6 H13 N O5","Molecular Weight":"161.06864","Retention times [min]":"4.524"},{"Metabolite":"Kanosamine (3)","Formula":"C6 H13 N O5","Molecular Weight":"161.06871","Retention times [min]":"6.06"},{"Metabolite":"L-(-)-Asparagine","Formula":"C4 H8 N2 O3","Molecular Weight":"132.0534","Retention times [min]":"6.009"},{"Metabolite":"L-(-)-Serine","Formula":"C3 H7 N O3","Molecular Weight":"105.04292","Retention times [min]":"5.773"},{"Metabolite":"L-(+)-Alanine","Formula":"C3 H7 N O2","Molecular Weight":"89.04765","Retention times [min]":"5.008"},{"Metabolite":"L-(+)-Aspartic acid","Formula":"C4 H7 N O4","Molecular Weight":"133.03734","Retention times [min]":"5.428"},{"Metabolite":"L-Alanyl-L-proline","Formula":"C8 H14 N2 O3","Molecular Weight":"186.10026","Retention times [min]":"3.52"},{"Metabolite":"L-Alanyl-L-proline (2)","Formula":"C8 H14 N2 O3","Molecular Weight":"154.07405","Retention times [min]":"3.613"},{"Metabolite":"L-Alanyl-L-proline (3)","Formula":"C8 H14 N2 O3","Molecular Weight":"186.10022","Retention times [min]":"3.841"},{"Metabolite":"L-Aspartic acid","Formula":"C4 H7 N O4","Molecular Weight":"133.03747","Retention times [min]":"7.884"},{"Metabolite":"Lauramide","Formula":"C12 H25 N O","Molecular Weight":"199.1934","Retention times [min]":"19.049"},{"Metabolite":"lentiginosine","Formula":"C8 H15 N O2","Molecular Weight":"157.10994","Retention times [min]":"3.381"},{"Metabolite":"L-Glutamic acid","Formula":"C5 H9 N O4","Molecular Weight":"147.05296","Retention times [min]":"5.958"},{"Metabolite":"L-Glutamic acid (2)","Formula":"C5 H9 N O4","Molecular Weight":"147.05294","Retention times [min]":"5.814"},{"Metabolite":"L-Glutamic acid (3)","Formula":"C5 H9 N O4","Molecular Weight":"130.0264","Retention times [min]":"5.836"},{"Metabolite":"L-Glutamic acid (4)","Formula":"C5 H9 N O4","Molecular Weight":"147.05299","Retention times [min]":"6.153"},{"Metabolite":"L-Glutamic acid (5)","Formula":"C5 H9 N O4","Molecular Weight":"147.05483","Retention times [min]":"6.205"},{"Metabolite":"Linamarin","Formula":"C10 H17 N O6","Molecular Weight":"247.10504","Retention times [min]":"5.299"},{"Metabolite":"L-Proline","Formula":"C5 H9 N O2","Molecular Weight":"115.06351","Retention times [min]":"5.862"},{"Metabolite":"L-Pyroglutamic acid","Formula":"C5 H7 N O3","Molecular Weight":"129.04254","Retention times [min]":"5.57"},{"Metabolite":"L-Pyroglutamic acid (2)","Formula":"C5 H7 N O3","Molecular Weight":"129.04258","Retention times [min]":"5.975"},{"Metabolite":"L-Pyroglutamic acid (3)","Formula":"C5 H7 N O3","Molecular Weight":"129.04249","Retention times [min]":"5.753"},{"Metabolite":"L-Pyroglutamic acid (4)","Formula":"C5 H7 N O3","Molecular Weight":"129.04259","Retention times [min]":"5.418"},{"Metabolite":"L-Theanine","Formula":"C7 H14 N2 O3","Molecular Weight":"174.10017","Retention times [min]":"4.054"},{"Metabolite":"LU3453000","Formula":"C4 H4 O2","Molecular Weight":"84.02153","Retention times [min]":"6.01"},{"Metabolite":"LU3453000 (2)","Formula":"C4 H4 O2","Molecular Weight":"84.02112","Retention times [min]":"4.189"},{"Metabolite":"Lysylvaline","Formula":"C11 H23 N3 O3","Molecular Weight":"245.17351","Retention times [min]":"4.683"},{"Metabolite":"MA4000000","Formula":"C5 H7 N O2","Molecular Weight":"113.04767","Retention times [min]":"3.491"},{"Metabolite":"MA4000000 (2)","Formula":"C5 H7 N O2","Molecular Weight":"113.04781","Retention times [min]":"4.183"},{"Metabolite":"metharbital","Formula":"C9 H14 N2 O3","Molecular Weight":"198.10021","Retention times [min]":"3.511"},{"Metabolite":"MFCD00037215","Formula":"C8 H14 N2 O5","Molecular Weight":"218.08999","Retention times [min]":"5.184"},{"Metabolite":"MFCD00041932","Formula":"C6 H13 N O","Molecular Weight":"115.09995","Retention times [min]":"3.205"},{"Metabolite":"MFCD00055782","Formula":"C8 H13 N O6","Molecular Weight":"219.07387","Retention times [min]":"6.076"},{"Metabolite":"MFCD01664827","Formula":"C5 H8 N2 O5","Molecular Weight":"176.04311","Retention times [min]":"5.452"},{"Metabolite":"Midodrine","Formula":"C12 H18 N2 O4","Molecular Weight":"254.12603","Retention times [min]":"3.394"},{"Metabolite":"Miglitol","Formula":"C8 H17 N O5","Molecular Weight":"207.11031","Retention times [min]":"3.646"},{"Metabolite":"Muramic acid","Formula":"C9 H17 N O7","Molecular Weight":"251.10026","Retention times [min]":"4.526"},{"Metabolite":"muramic acid (2)","Formula":"C9 H17 N O7","Molecular Weight":"251.10029","Retention times [min]":"4.289"},{"Metabolite":"muramic acid (3)","Formula":"C9 H17 N O7","Molecular Weight":"251.10033","Retention times [min]":"4.179"},{"Metabolite":"Muramic acid (4)","Formula":"C9 H17 N O7","Molecular Weight":"251.10029","Retention times [min]":"6.03"},{"Metabolite":"Muramic acid (5)","Formula":"C9 H17 N O7","Molecular Weight":"251.10033","Retention times [min]":"5.864"},{"Metabolite":"N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)FORMAMIDE","Formula":"C7 H10 N4 O","Molecular Weight":"166.08532","Retention times [min]":"3.258"},{"Metabolite":"N,N-diacetyllegionaminic acid","Formula":"C13 H22 N2 O8","Molecular Weight":"334.13723","Retention times [min]":"4.195"},{"Metabolite":"N,N-diacetyllegionaminic acid (2)","Formula":"C13 H22 N2 O8","Molecular Weight":"334.13719","Retention times [min]":"4.402"},{"Metabolite":"N,N-diacetyllegionaminic acid (3)","Formula":"C13 H22 N2 O8","Molecular Weight":"334.13719","Retention times [min]":"4.583"},{"Metabolite":"N,N-dimethylarginine","Formula":"C8 H18 N4 O2","Molecular Weight":"202.14267","Retention times [min]":"4.103"},{"Metabolite":"N,N-Dimethylglycine","Formula":"C4 H9 N O2","Molecular Weight":"103.06364","Retention times [min]":"4.765"},{"Metabolite":"N~1~-Isopropyl-2-methylpropan-1,2-diamin","Formula":"C7 H18 N2","Molecular Weight":"130.14697","Retention times [min]":"6.051"},{"Metabolite":"N~6~,N~6~-Dimethyllysine","Formula":"C8 H18 N2 O2","Molecular Weight":"174.13657","Retention times [min]":"4.305"},{"Metabolite":"N6-METHYLLYSINE","Formula":"C7 H16 N2 O2","Molecular Weight":"160.12096","Retention times [min]":"5.108"},{"Metabolite":"N6-METHYLLYSINE (2)","Formula":"C7 H16 N2 O2","Molecular Weight":"160.12096","Retention times [min]":"4.462"},{"Metabolite":"N-Acetyl-D-mannosaminolactone","Formula":"C8 H13 N O6","Molecular Weight":"219.07398","Retention times [min]":"6.374"},{"Metabolite":"N-acetyl-LL-2,6-diaminopimelic acid","Formula":"C9 H16 N2 O5","Molecular Weight":"232.10549","Retention times [min]":"6.015"},{"Metabolite":"N-Acetylneuraminic acid","Formula":"C11 H19 N O9","Molecular Weight":"309.10556","Retention times [min]":"7.042"},{"Metabolite":"N-Acetylputrescine","Formula":"C6 H14 N2 O","Molecular Weight":"89.08407","Retention times [min]":"3.473"},{"Metabolite":"NI3400000","Formula":"C5 H6 N2 O","Molecular Weight":"110.04829","Retention times [min]":"3.464"},{"Metabolite":"nicotianamine","Formula":"C12 H21 N3 O6","Molecular Weight":"303.14238","Retention times [min]":"4.211"},{"Metabolite":"NJ5000000","Formula":"C8 H15 N3 O2","Molecular Weight":"185.11609","Retention times [min]":"4.173"},{"Metabolite":"NJ5000000 (2)","Formula":"C8 H15 N3 O2","Molecular Weight":"185.11612","Retention times [min]":"5.074"},{"Metabolite":"N-methylethanolamine phosphate","Formula":"C3 H10 N O4 P","Molecular Weight":"155.03471","Retention times [min]":"4.821"},{"Metabolite":"N-Methylglutamate","Formula":"C6 H11 N O4","Molecular Weight":"161.06857","Retention times [min]":"3.265"},{"Metabolite":"N-Nitrosoguvacoline","Formula":"C7 H10 N2 O3","Molecular Weight":"170.06895","Retention times [min]":"5.563"},{"Metabolite":"NPYR","Formula":"C4 H8 N2 O","Molecular Weight":"100.06413","Retention times [min]":"19.661"},{"Metabolite":"NPYR (2)","Formula":"C4 H8 N2 O","Molecular Weight":"100.0641","Retention times [min]":"19.479"},{"Metabolite":"N-succinyl-LL-2,6-diaminopimelic acid","Formula":"C11 H18 N2 O7","Molecular Weight":"290.11075","Retention times [min]":"6.042"},{"Metabolite":"N-tetracosanoylsphinganine-1-phosphocholine","Formula":"C47 H97 N2 O6 P","Molecular Weight":"816.70549","Retention times [min]":"5.866"},{"Metabolite":"N-Undecanoylglycine","Formula":"C13 H25 N O3","Molecular Weight":"243.18314","Retention times [min]":"2.817"},{"Metabolite":"nylon cyclic dimer","Formula":"C12 H22 N2 O2","Molecular Weight":"226.16773","Retention times [min]":"3.189"},{"Metabolite":"Oryzalin metabolite","Formula":"C6 H14 N2 O","Molecular Weight":"130.11062","Retention times [min]":"3.368"},{"Metabolite":"Paracetamol","Formula":"C8 H9 N O2","Molecular Weight":"151.06312","Retention times [min]":"3.867"},{"Metabolite":"PEG-4","Formula":"C8 H18 O5","Molecular Weight":"194.11515","Retention times [min]":"3.263"},{"Metabolite":"pentetrazol","Formula":"C6 H10 N4","Molecular Weight":"138.0904","Retention times [min]":"5.086"},{"Metabolite":"pentobarbital","Formula":"C11 H18 N2 O3","Molecular Weight":"226.13144","Retention times [min]":"3.252"},{"Metabolite":"Phenylhydrazine","Formula":"C6 H8 N2","Molecular Weight":"108.06902","Retention times [min]":"3.525"},{"Metabolite":"Phenylisocyanate","Formula":"C7 H5 N O","Molecular Weight":"119.03742","Retention times [min]":"8.355"},{"Metabolite":"Picolinamide","Formula":"C6 H6 N2 O","Molecular Weight":"122.04811","Retention times [min]":"3.669"},{"Metabolite":"Proacacipetalin","Formula":"C11 H17 N O6","Molecular Weight":"259.10512","Retention times [min]":"5.232"},{"Metabolite":"pro-gln","Formula":"C10 H17 N3 O4","Molecular Weight":"243.12152","Retention times [min]":"3.599"},{"Metabolite":"Proline","Formula":"C5 H9 N O2","Molecular Weight":"115.06354","Retention times [min]":"4.779"},{"Metabolite":"Proline (2)","Formula":"C5 H9 N O2","Molecular Weight":"115.06355","Retention times [min]":"5.167"},{"Metabolite":"Pulcherriminic acid","Formula":"C12 H20 N2 O4","Molecular Weight":"256.14168","Retention times [min]":"3.348"},{"Metabolite":"PYRIDOXAMINE","Formula":"C8 H12 N2 O2","Molecular Weight":"168.08965","Retention times [min]":"3.491"},{"Metabolite":"Pyrogallol","Formula":"C6 H6 O3","Molecular Weight":"126.03153","Retention times [min]":"4.17"},{"Metabolite":"Reduced Glutathione","Formula":"C10 H17 N3 O6 S","Molecular Weight":"307.08331","Retention times [min]":"6.203"},{"Metabolite":"RG8841500","Formula":"C8 H20 N2","Molecular Weight":"144.16247","Retention times [min]":"6.046"},{"Metabolite":"S-Allyl propanethioate","Formula":"C6 H10 O S","Molecular Weight":"130.04584","Retention times [min]":"5.453"},{"Metabolite":"spinacine","Formula":"C7 H9 N3 O2","Molecular Weight":"167.06922","Retention times [min]":"5.975"},{"Metabolite":"Streptamine","Formula":"C6 H14 N2 O4","Molecular Weight":"178.09509","Retention times [min]":"6.136"},{"Metabolite":"Streptamine (2)","Formula":"C6 H14 N2 O4","Molecular Weight":"178.09509","Retention times [min]":"6.316"},{"Metabolite":"tert-Butyl 3-amino-1-methyl-2,3-dioxopropylcarbamate","Formula":"C9 H16 N2 O4","Molecular Weight":"216.11067","Retention times [min]":"3.557"},{"Metabolite":"Tetraacetylethylenediamine","Formula":"C10 H16 N2 O4","Molecular Weight":"228.11077","Retention times [min]":"3.52"},{"Metabolite":"THP(A)","Formula":"C6 H10 N2 O3","Molecular Weight":"158.06903","Retention times [min]":"3.734"},{"Metabolite":"Threonine","Formula":"C4 H9 N O3","Molecular Weight":"119.05838","Retention times [min]":"5.323"},{"Metabolite":"Threonylserine","Formula":"C7 H14 N2 O5","Molecular Weight":"206.08994","Retention times [min]":"4.524"},{"Metabolite":"Tiformin","Formula":"C5 H12 N4 O","Molecular Weight":"144.10095","Retention times [min]":"3.647"},{"Metabolite":"tin(ii) hydride","Formula":"H2 Sn","Molecular Weight":"121.91734","Retention times [min]":"3.735"},{"Metabolite":"Triethanolamine","Formula":"C6 H15 N O3","Molecular Weight":"149.10501","Retention times [min]":"3.501"},{"Metabolite":"Triethylamine","Formula":"C6 H15 N","Molecular Weight":"101.12082","Retention times [min]":"2.914"},{"Metabolite":"Triethylamine (2)","Formula":"C6 H15 N","Molecular Weight":"101.12086","Retention times [min]":"3.026"},{"Metabolite":"trimethadione","Formula":"C6 H9 N O3","Molecular Weight":"143.05814","Retention times [min]":"4.193"},{"Metabolite":"trimethadione (2)","Formula":"C6 H9 N O3","Molecular Weight":"143.05806","Retention times [min]":"4.059"},{"Metabolite":"trimethadione (3)","Formula":"C6 H9 N O3","Molecular Weight":"143.05809","Retention times [min]":"4.576"},{"Metabolite":"trimethadione (4)","Formula":"C6 H9 N O3","Molecular Weight":"143.05807","Retention times [min]":"3.501"},{"Metabolite":"trimethylglycine","Formula":"C5 H11 N O2","Molecular Weight":"117.07919","Retention times [min]":"3.352"},{"Metabolite":"Tris(hydroxymethyl)aminomethane","Formula":"C4 H11 N O3","Molecular Weight":"121.07398","Retention times [min]":"3.781"},{"Metabolite":"UB6600000","Formula":"C6 H15 N O2","Molecular Weight":"133.11021","Retention times [min]":"3.197"},{"Metabolite":"val-arg","Formula":"C11 H23 N5 O3","Molecular Weight":"273.17939","Retention times [min]":"4.69"},{"Metabolite":"Val-lys","Formula":"C11 H23 N3 O3","Molecular Weight":"245.17347","Retention times [min]":"4.072"},{"Metabolite":"Veronal","Formula":"C8 H12 N2 O3","Molecular Weight":"184.08464","Retention times [min]":"3.165"},{"Metabolite":"Veronal (2)","Formula":"C8 H12 N2 O3","Molecular Weight":"184.08457","Retention times [min]":"3.672"},{"Metabolite":"YU0650000","Formula":"C7 H8 N2 O","Molecular Weight":"136.06353","Retention times [min]":"3.634"},{"Metabolite":"ZV4","Formula":"C5 H11 N O","Molecular Weight":"101.08397","Retention times [min]":"3.204"},{"Metabolite":"β-Alanine","Formula":"C3 H7 N O2","Molecular Weight":"89.04827","Retention times [min]":"5.013"},{"Metabolite":"β-Alanine (2)","Formula":"C3 H7 N O2","Molecular Weight":"89.04828","Retention times [min]":"4.875"},{"Metabolite":"β-Alanine (3)","Formula":"C3 H7 N O2","Molecular Weight":"89.0483","Retention times [min]":"5.144"}]
}

}