{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001658","ANALYSIS_ID":"AN002706","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":"Reversed phase","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000 RS","COLUMN_NAME":"Thermo Hypersil Gold aQ (150 x 2.1mm, 1.9um)","FLOW_GRADIENT":"0-2min 0% B, 2-13min 0-60% B, 13-15min 60-90% B, 15-16min 90-0% B, 16-20min 0% 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":"(±)-Abscisic acid","F4":"21239912.19","F5":"986658.1546","F6":"1953660.014"},{"Metabolite":"(15R,27R)-18,21,24-Trihydroxy-2,50-dimethyl-27-{[(9Z,11Z)-9,11-octadecadienoyloxy]methyl}-18,24-dioxido-12,29-dioxo-13,17,19,23,25,28-hexaoxa-18lambda~5~,24lambda~5~-diphosphadopentacontan-15-yl 22-methyltetracosanoate","F4":"85047.64513","F5":"18112177.15","F6":"205091.1831"},{"Metabolite":"(2R)-4-[(E)-2-{[(1S)-1-Carboxy-4-hydroxybutyl]amino}vinyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid","F4":"7096.912169","F5":"6177.542648","F6":"6471176.836"},{"Metabolite":"(2S)-2-Piperazinecarboxamide","F4":"8268447.541","F5":"1834293.875","F6":"17465396.46"},{"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":"109761.5009","F5":"876110.7193","F6":"633221806.2"},{"Metabolite":"(4R)-4-{[(4R)-4-Hydroxy-1-methyl-L-prolyl]oxy}-1-methyl-L-proline","F4":"2905116.218","F5":"7638492.427","F6":"7387062.251"},{"Metabolite":"(Z)-dehydrobutyrine","F4":"8302884.316","F5":"9829370.263","F6":"764333237.9"},{"Metabolite":"(Z)-dehydrobutyrine (2)","F4":"4318242.683","F5":"3662530.19","F6":"27713581.16"},{"Metabolite":"[Similar to: (2E)-2-({[(3aR,4R,6E,9S,10Z,11aS)-9-Acetoxy-6,10-dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl]oxy}carbonyl)-2-buten-1-yl (2E)-2-(hydroxymethyl)-2-butenoate; ΔMass: 183.0586 Da]","F4":"10018488.8","F5":"2122253.528","F6":"2936992.189"},{"Metabolite":"[Similar to: (2E,8S,10R)-10,11-Dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl methacrylate; ΔMass: -173.1239 Da]","F4":"28097152.69","F5":"2489964.772","F6":"1422666.252"},{"Metabolite":"[Similar to: (2R)-7-Methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl β-D-glucopyranoside; ΔMass: 139.0873 Da]","F4":"25090545.91","F5":"540891628.5","F6":"1890057.952"},{"Metabolite":"[Similar to: (3β,5ξ,9ξ,16α,18ξ)-16-Hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->2)]-β-D-glucopyranosiduronic acid; ΔMass: 901.5618 Da]","F4":"269491.5126","F5":"443233.3552","F6":"4480608.668"},{"Metabolite":"[Similar to: (3β,5ξ,9ξ,16α,18ξ)-16-Hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->2)]-β-D-glucopyranosiduronic acid; ΔMass: 902.5271 Da]","F4":"198835.3184","F5":"32934758.14","F6":"21892851.74"},{"Metabolite":"[Similar to: (3β,5ξ,9ξ,16α,18ξ)-16-Hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->2)]-β-D-glucopyranosiduronic acid; ΔMass: 902.5272 Da]","F4":"11619105.95","F5":"147474525","F6":"235263170.6"},{"Metabolite":"[Similar to: 15-epi Cloprostenol; ΔMass: 182.0395 Da]","F4":"2559562.506","F5":"6505417.837","F6":"341172.4436"},{"Metabolite":"[Similar to: 1-Methylhistidine; ΔMass: 46.0058 Da]","F4":"1218905111","F5":"1799297487","F6":"1338723832"},{"Metabolite":"[Similar to: 2-[(5-Bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol; ΔMass: 235.9666 Da]","F4":"11734668.2","F5":"653148.9519","F6":"3233794.473"},{"Metabolite":"[Similar to: 2-[(5-Bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol; ΔMass: 235.9934 Da]","F4":"14101367.91","F5":"1587878.942","F6":"1429307.03"},{"Metabolite":"[Similar to: 3-(1,3-Benzodioxol-5-yl)-2-cyanoacrylamide ; ΔMass: -17.8996 Da]","F4":"5102673.072","F5":"261213.7126","F6":"569531.5254"},{"Metabolite":"[Similar to: 4-Methylumbelliferyl acetate; ΔMass: -185.1399 Da]","F4":"49986609.8","F5":"5624082.582","F6":"8405857.579"},{"Metabolite":"[Similar to: 5-Acetoxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-3-cyclohexen-1-yl 3-methylpentanoate; ΔMass: -21.9790 Da]","F4":"138889.5359","F5":"2964197.737","F6":"318125627.5"},{"Metabolite":"[Similar to: 5-Acetoxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-3-cyclohexen-1-yl 3-methylpentanoate; ΔMass: -22.9239 Da]","F4":"20259.01805","F5":"77135.72634","F6":"11576254.8"},{"Metabolite":"[Similar to: 6-Methyl-4-(2-thienylmethyl)-2,3-dihydropyridazin-3-one; ΔMass: 93.9877 Da]","F4":"171083056.7","F5":"949248.8951","F6":"398041.8007"},{"Metabolite":"[Similar to: A-796260; ΔMass: 241.2744 Da]","F4":"3322547.679","F5":"730632.5258","F6":"2000003.889"},{"Metabolite":"[Similar to: Amphomycin; ΔMass: 1135.5768 Da]","F4":"430016.0941","F5":"9999135.226","F6":"15498020.82"},{"Metabolite":"[Similar to: Artemisinin; ΔMass: -20.9947 Da]","F4":"26382.64813","F5":"20187.83622","F6":"4823610.784"},{"Metabolite":"[Similar to: Azithromycin; ΔMass: 589.5471 Da]","F4":"6398820.035","F5":"770699.2963","F6":"839581.5373"},{"Metabolite":"[Similar to: Benproperine; ΔMass: 3.0527 Da]","F4":"411661.3123","F5":"156729.3613","F6":"340194.2099"},{"Metabolite":"[Similar to: Benproperine; ΔMass: 3.0527 Da] (2)","F4":"154106.1994","F5":"100418.3559","F6":"151717.5155"},{"Metabolite":"[Similar to: Benproperine; ΔMass: 66.0156 Da]","F4":"439549.6674","F5":"356558.411","F6":"433116.1024"},{"Metabolite":"[Similar to: Benproperine; ΔMass: 95.0419 Da]","F4":"1682634.21","F5":"649396.3817","F6":"1308058.39"},{"Metabolite":"[Similar to: Betaine; ΔMass: 0.1409 Da]","F4":"561190.2529","F5":"317265.4284","F6":"777438.3642"},{"Metabolite":"[Similar to: Betaine; ΔMass: -0.8559 Da]","F4":"9448943.754","F5":"2331892.619","F6":"4745208.166"},{"Metabolite":"[Similar to: Betaine; ΔMass: -0.9326 Da]","F4":"1864084.648","F5":"297685.728","F6":"766611.1473"},{"Metabolite":"[Similar to: Bialaphos; ΔMass: -18.0059 Da]","F4":"78140.3542","F5":"13215604.89","F6":"225813357.7"},{"Metabolite":"[Similar to: Bialaphos; ΔMass: -19.0364 Da]","F4":"97062.45818","F5":"132109.6622","F6":"44480356.69"},{"Metabolite":"[Similar to: Carazolol; ΔMass: 179.0737 Da]","F4":"8373056.727","F5":"1294294.139","F6":"799949.7474"},{"Metabolite":"[Similar to: Colistin; ΔMass: 883.5251 Da]","F4":"17860916.22","F5":"9154492.169","F6":"13686146.73"},{"Metabolite":"[Similar to: Cyclo(glycyl-N5-acetyl-N5-hydroxyornithyl-N5-acetyl-N5-hydroxyornithyl-N5-acetyl-N5-hydroxyornithylglycylglycyl); ΔMass: 388.1720 Da]","F4":"28108.32882","F5":"32362.45032","F6":"9265090.889"},{"Metabolite":"[Similar to: D-(+)-Glucose; ΔMass: -15.9610 Da]","F4":"61410.62791","F5":"26257538.69","F6":"688248.2089"},{"Metabolite":"[Similar to: D-Glucosamine; ΔMass: -17.0134 Da]","F4":"13489395.3","F5":"251403938.9","F6":"153995062.7"},{"Metabolite":"[Similar to: Dithiopyr; ΔMass: 232.0199 Da]","F4":"568241.7067","F5":"203293.924","F6":"242569040.9"},{"Metabolite":"[Similar to: Dithiopyr; ΔMass: 233.0039 Da]","F4":"361958.3722","F5":"638451.4722","F6":"380857673.2"},{"Metabolite":"[Similar to: DL-Arginine; ΔMass: 0.0829 Da]","F4":"14147747.16","F5":"133731.4909","F6":"81844.20056"},{"Metabolite":"[Similar to: DL-Arginine; ΔMass: -0.8888 Da]","F4":"1075108.997","F5":"26939798.85","F6":"59885.71162"},{"Metabolite":"[Similar to: DL-Arginine; ΔMass: -174.0398 Da]","F4":"53645.98004","F5":"187079.9356","F6":"54407053.56"},{"Metabolite":"[Similar to: Folinic acid; ΔMass: 147.0580 Da]","F4":"26941.23239","F5":"2353790.827","F6":"90374900.07"},{"Metabolite":"[Similar to: Folinic acid; ΔMass: -157.0677 Da]","F4":"14686.01942","F5":"11918.16381","F6":"13412343.96"},{"Metabolite":"[Similar to: Folinic acid; ΔMass: 79.0713 Da]","F4":"16320.39394","F5":"21945.60022","F6":"9639992.161"},{"Metabolite":"[Similar to: GW 610; ΔMass: 0.9863 Da]","F4":"19672.96246","F5":"6925475.908","F6":"561015.8924"},{"Metabolite":"[Similar to: Kanosamine; ΔMass: 19.0662 Da]","F4":"6668020.358","F5":"442483.7649","F6":"489464.2269"},{"Metabolite":"[Similar to: Kanosamine; ΔMass: -20.9972 Da]","F4":"157465.9483","F5":"260704.0493","F6":"12562907.87"},{"Metabolite":"[Similar to: L-Glutamine; ΔMass: -0.9963 Da]","F4":"50927.20854","F5":"100938.8954","F6":"33463515.8"},{"Metabolite":"[Similar to: L-Glutamine; ΔMass: 17.0678 Da]","F4":"55540.89704","F5":"4170064.36","F6":"522084.849"},{"Metabolite":"[Similar to: L-Glutamine; ΔMass: 32.9741 Da]","F4":"179958.8146","F5":"195755.3649","F6":"17416487.76"},{"Metabolite":"[Similar to: L-Histidine; ΔMass: 0.0507 Da]","F4":"128018.0855","F5":"142137.3538","F6":"13373823.27"},{"Metabolite":"[Similar to: L-Histidine; ΔMass: 1.0346 Da]","F4":"166434.8508","F5":"202919.9524","F6":"54797098.84"},{"Metabolite":"[Similar to: L-Kynurenine; ΔMass: 0.0033 Da]","F4":"1006903.499","F5":"7184179.836","F6":"36725.92832"},{"Metabolite":"[Similar to: Muramic acid; ΔMass: 18.1546 Da]","F4":"41679.99878","F5":"9327873.9","F6":"514752.6435"},{"Metabolite":"[Similar to: N-(2,4-Difluorophenyl)-4-(dimethylamino)nicotinamide; ΔMass: 121.0134 Da]","F4":"27927857.31","F5":"190048.0813","F6":"198419.55"},{"Metabolite":"[Similar to: N,N-Diisopropylethylamine (DIPEA); ΔMass: -0.8056 Da]","F4":"74055926.83","F5":"6912110.76","F6":"8757465.098"},{"Metabolite":"[Similar to: N,N-Diisopropylethylamine (DIPEA); ΔMass: -398.2130 Da]","F4":"604195.152","F5":"451407.9946","F6":"584580.8923"},{"Metabolite":"[Similar to: N-[4-(2-Aminopyrimidin-4-yl)phenyl]-N'-(3-chlorophenyl)urea; ΔMass: 127.0221 Da]","F4":"87406.44472","F5":"130574.3862","F6":"13155603.07"},{"Metabolite":"[Similar to: N-{[(2R,3S,4S,5S)-5-(2-{[2-(Dimethylamino)ethyl]amino}-2-oxoethyl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}-1,3-benzodioxole-5-carboxamide; ΔMass: 250.2236 Da]","F4":"5944530.645","F5":"1859080.094","F6":"2876484.149"},{"Metabolite":"[Similar to: N1-[3-(1H-Imidazol-1-yl)propyl]-2,6-dimethoxy-3-nitrobenzamide; ΔMass: 68.0408 Da]","F4":"43409142.13","F5":"126147.7827","F6":"160930.1032"},{"Metabolite":"[Similar to: Nobiletin; ΔMass: 10.9493 Da]","F4":"7321355.168","F5":"678011.1937","F6":"622711.556"},{"Metabolite":"[Similar to: n-Pentyl isopentyl phthalate ; ΔMass: -19.1862 Da]","F4":"11395748.09","F5":"21408580.3","F6":"26325990.81"},{"Metabolite":"[Similar to: Oleoyl ethylamide; ΔMass: 112.2551 Da]","F4":"25140954.81","F5":"2320692.918","F6":"793181.275"},{"Metabolite":"[Similar to: Oleoyl ethylamide; ΔMass: 193.3247 Da]","F4":"65834150.56","F5":"3833358.992","F6":"9074741.432"},{"Metabolite":"[Similar to: Oleoyl ethylamide; ΔMass: 211.3349 Da]","F4":"13137708.53","F5":"1204488.242","F6":"1531070.393"},{"Metabolite":"[Similar to: Proline; ΔMass: -0.0111 Da]","F4":"14669319.76","F5":"1028918.954","F6":"933149.376"},{"Metabolite":"[Similar to: Proline; ΔMass: 1.0342 Da]","F4":"19260882.46","F5":"3666146.564","F6":"2528078.981"},{"Metabolite":"[Similar to: Proline; ΔMass: -113.9757 Da]","F4":"7752438.278","F5":"254384.792","F6":"195962.9805"},{"Metabolite":"[Similar to: Proline; ΔMass: -114.9722 Da]","F4":"26430873.32","F5":"1069728.409","F6":"210858.4424"},{"Metabolite":"[Similar to: Secodihydro-hydramicromelin B; ΔMass: -105.1287 Da]","F4":"17908021.33","F5":"1984572.803","F6":"3583979.347"},{"Metabolite":"[Similar to: Secodihydro-hydramicromelin B; ΔMass: -91.1129 Da]","F4":"8361264.887","F5":"797120.7664","F6":"1621351.394"},{"Metabolite":"[Similar to: Sulfamethazine; ΔMass: 155.0043 Da]","F4":"231454674.9","F5":"842713749.4","F6":"1017383291"},{"Metabolite":"[Similar to: Sulfamethazine; ΔMass: 155.0044 Da]","F4":"231454674.9","F5":"601423520.8","F6":"688591899.5"},{"Metabolite":"[Similar to: Tangeritin; ΔMass: -15.9568 Da]","F4":"14684.33374","F5":"36276.60368","F6":"14449409.58"},{"Metabolite":"[Similar to: Unguisin E; ΔMass: 616.3379 Da]","F4":"13323955.15","F5":"549029.3616","F6":"215292.7968"},{"Metabolite":"[Similar to: Ursolic acid; ΔMass: 228.1410 Da]","F4":"48478429.98","F5":"48891248.13","F6":"40659038.19"},{"Metabolite":"1-(4-Amino-4-carboxybutanoyl)-2-piperidinecarboxylic acid","F4":"65319.01978","F5":"119724.5999","F6":"8959790.943"},{"Metabolite":"1-(5-Decanoyl-4-nonyl-1,4-dihydro-3-pyridinyl)-1-dodecanone","F4":"8627053.216","F5":"110698.0826","F6":"223874.493"},{"Metabolite":"1,1'-(2,5-Pyrazinediyl)di(1,2,3,4-butanetetrol)","F4":"54810.6184","F5":"266222.6611","F6":"79728757.5"},{"Metabolite":"1-[(3-Carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose","F4":"66096.52273","F5":"7661846.548","F6":"22985099.09"},{"Metabolite":"1-{[(3S,4S,5R)-2,3,4-Trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}-2-pyrrolidinecarboxylic acid (non-preferred name)","F4":"18705.68022","F5":"19942118.81","F6":"28721949.97"},{"Metabolite":"11-Aminoundecanoic acid","F4":"69492092.97","F5":"14416822.26","F6":"10771345.98"},{"Metabolite":"1H-Imidazol-2-ol","F4":"3478916.299","F5":"9983922.373","F6":"12975519.37"},{"Metabolite":"1H-Imidazol-2-ol (2)","F4":"5045845.874","F5":"11069724.36","F6":"7420701.567"},{"Metabolite":"2,3-DIHYDRO-3,5-DIHYDROXY-6-METHYL-4H-PYRAN-4-ONE","F4":"4957883.36","F5":"17155813.09","F6":"75851523.19"},{"Metabolite":"2,4,6-triaminotoluene","F4":"11409138.54","F5":"51955.5532","F6":"505156.0376"},{"Metabolite":"2-[(2-Methylimidazo[1,2-a]pyridin-3-yl)carbonyl]hydrazine-1-carboxamide","F4":"194106.9607","F5":"65331503.91","F6":"832456947.2"},{"Metabolite":"2080745","F4":"79253.83736","F5":"102307.397","F6":"18585627.14"},{"Metabolite":"2908","F4":"400501.5446","F5":"307212.3398","F6":"29310224.65"},{"Metabolite":"2949","F4":"577562.386","F5":"303889.7381","F6":"543249.5983"},{"Metabolite":"2949 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(2)","F4":"148566986.5","F5":"945358.646","F6":"948063.7835"},{"Metabolite":"val-arg","F4":"53958.05854","F5":"29333.0797","F6":"13887480.84"},{"Metabolite":"val-asn","F4":"26762.05804","F5":"77415.39815","F6":"8074335.91"},{"Metabolite":"Veronal","F4":"11129831.75","F5":"203343.5035","F6":"15206.15669"},{"Metabolite":"Veronal (2)","F4":"16105047.18","F5":"18094.99471","F6":"260929.6789"},{"Metabolite":"Veronal (3)","F4":"7807633.272","F5":"114710.0885","F6":"217598.8085"},{"Metabolite":"Viloxazine","F4":"18568235.24","F5":"138990.8017","F6":"203149.824"},{"Metabolite":"Υ-Aminobutyric acid (GABA)","F4":"5175775.872","F5":"36321383.06","F6":"1958944.38"}],

"Metabolites":[{"Metabolite":"(±)-Abscisic acid","Formula":"C15 H20 O4","Molecular Weight":"286.1152","Retention times [min]":"6.617"},{"Metabolite":"(15R,27R)-18,21,24-Trihydroxy-2,50-dimethyl-27-{[(9Z,11Z)-9,11-octadecadienoyloxy]methyl}-18,24-dioxido-12,29-dioxo-13,17,19,23,25,28-hexaoxa-18lambda~5~,24lambda~5~-diphosphadopentacontan-15-yl 22-methyltetracosanoate","Formula":"C90 H172 O17 P2","Molecular Weight":"1587.20949","Retention times [min]":"1.865"},{"Metabolite":"(2R)-4-[(E)-2-{[(1S)-1-Carboxy-4-hydroxybutyl]amino}vinyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid","Formula":"C14 H18 N2 O7","Molecular Weight":"326.11211","Retention times [min]":"3.122"},{"Metabolite":"(2S)-2-Piperazinecarboxamide","Formula":"C5 H11 N3 O","Molecular Weight":"129.08982","Retention times [min]":"3.21"},{"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":"281.10989","Retention times [min]":"2.059"},{"Metabolite":"(4R)-4-{[(4R)-4-Hydroxy-1-methyl-L-prolyl]oxy}-1-methyl-L-proline","Formula":"C12 H20 N2 O5","Molecular Weight":"272.136","Retention times [min]":"2.371"},{"Metabolite":"(Z)-dehydrobutyrine","Formula":"C4 H7 N O2","Molecular Weight":"101.0479","Retention times [min]":"1.994"},{"Metabolite":"(Z)-dehydrobutyrine (2)","Formula":"C4 H7 N O2","Molecular Weight":"101.04786","Retention times [min]":"2.167"},{"Metabolite":"[Similar to: (2E)-2-({[(3aR,4R,6E,9S,10Z,11aS)-9-Acetoxy-6,10-dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl]oxy}carbonyl)-2-buten-1-yl (2E)-2-(hydroxymethyl)-2-butenoate; ΔMass: 183.0586 Da]","Formula":"C10 H21 N7 O5","Molecular Weight":"319.16169","Retention times [min]":"13.571"},{"Metabolite":"[Similar to: (2E,8S,10R)-10,11-Dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl methacrylate; ΔMass: -173.1239 Da]","Formula":"C25 H45 N O13","Molecular Weight":"567.28671","Retention times [min]":"14.713"},{"Metabolite":"[Similar to: (2R)-7-Methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl β-D-glucopyranoside; ΔMass: 139.0873 Da]","Formula":"C4 H11 O8 P","Molecular Weight":"218.01865","Retention times [min]":"1.97"},{"Metabolite":"[Similar to: (3β,5ξ,9ξ,16α,18ξ)-16-Hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->2)]-β-D-glucopyranosiduronic acid; ΔMass: 901.5618 Da]","Formula":"C3 H9 N O7 S","Molecular Weight":"203.00981","Retention times [min]":"2.066"},{"Metabolite":"[Similar to: (3β,5ξ,9ξ,16α,18ξ)-16-Hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->2)]-β-D-glucopyranosiduronic acid; ΔMass: 902.5271 Da]","Formula":"C4 H6 N6 O4","Molecular Weight":"202.04449","Retention times [min]":"1.942"},{"Metabolite":"[Similar to: (3β,5ξ,9ξ,16α,18ξ)-16-Hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-β-D-galactopyranosyl-(1->3)-[β-D-glucopyranosyl-(1->2)]-β-D-glucopyranosiduronic acid; ΔMass: 902.5272 Da]","Formula":"","Molecular Weight":"202.04448","Retention times [min]":"2.026"},{"Metabolite":"[Similar to: 15-epi Cloprostenol; ΔMass: 182.0395 Da]","Formula":"C11 H18 N2 O4","Molecular Weight":"242.12575","Retention times [min]":"2.7"},{"Metabolite":"[Similar to: 1-Methylhistidine; ΔMass: 46.0058 Da]","Formula":"C6 H9 N3","Molecular Weight":"123.07936","Retention times [min]":"17.112"},{"Metabolite":"[Similar to: 2-[(5-Bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol; ΔMass: 235.9666 Da]","Formula":"C5 H5 N3 O2 S","Molecular Weight":"171.01049","Retention times [min]":"1.68"},{"Metabolite":"[Similar to: 2-[(5-Bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol; ΔMass: 235.9934 Da]","Formula":"C4 H2 N3 O3 P","Molecular Weight":"170.98377","Retention times [min]":"1.706"},{"Metabolite":"[Similar to: 3-(1,3-Benzodioxol-5-yl)-2-cyanoacrylamide ; ΔMass: -17.8996 Da]","Formula":"C H3 N2 O10 P","Molecular Weight":"233.95304","Retention times [min]":"1.744"},{"Metabolite":"[Similar to: 4-Methylumbelliferyl acetate; ΔMass: -185.1399 Da]","Formula":"C18 H25 N7 O4","Molecular Weight":"403.19778","Retention times [min]":"16.456"},{"Metabolite":"[Similar to: 5-Acetoxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-3-cyclohexen-1-yl 3-methylpentanoate; ΔMass: -21.9790 Da]","Formula":"C15 H26 N2 O8","Molecular Weight":"362.16763","Retention times [min]":"2.134"},{"Metabolite":"[Similar to: 5-Acetoxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-3-cyclohexen-1-yl 3-methylpentanoate; ΔMass: -22.9239 Da]","Formula":"C10 H17 N7 O8","Molecular Weight":"363.11249","Retention times [min]":"2.111"},{"Metabolite":"[Similar to: 6-Methyl-4-(2-thienylmethyl)-2,3-dihydropyridazin-3-one; ΔMass: 93.9877 Da]","Formula":"C5 H8 N2 O","Molecular Weight":"112.06368","Retention times [min]":"2.439"},{"Metabolite":"[Similar to: A-796260; ΔMass: 241.2744 Da]","Formula":"","Molecular Weight":"112.95637","Retention times [min]":"1.742"},{"Metabolite":"[Similar to: Amphomycin; ΔMass: 1135.5768 Da]","Formula":"C7 H10 N2 O2","Molecular Weight":"154.07357","Retention times [min]":"2.085"},{"Metabolite":"[Similar to: Artemisinin; ΔMass: -20.9947 Da]","Formula":"C8 H17 N9 O4","Molecular Weight":"303.14137","Retention times [min]":"2.753"},{"Metabolite":"[Similar to: Azithromycin; ΔMass: 589.5471 Da]","Formula":"","Molecular Weight":"158.96138","Retention times [min]":"3.053"},{"Metabolite":"[Similar to: Benproperine; ΔMass: 3.0527 Da]","Formula":"C16 H22 N2 O4","Molecular Weight":"306.15654","Retention times [min]":"11.319"},{"Metabolite":"[Similar to: Benproperine; ΔMass: 3.0527 Da] (2)","Formula":"C16 H22 N2 O4","Molecular Weight":"306.15654","Retention times [min]":"11.106"},{"Metabolite":"[Similar to: Benproperine; ΔMass: 66.0156 Da]","Formula":"C12 H25 N3 O2","Molecular Weight":"243.19371","Retention times [min]":"6.959"},{"Metabolite":"[Similar to: Benproperine; ΔMass: 95.0419 Da]","Formula":"C11 H22 N2 O2","Molecular Weight":"214.16736","Retention times [min]":"11.333"},{"Metabolite":"[Similar to: Betaine; ΔMass: 0.1409 Da]","Formula":"","Molecular Weight":"116.93807","Retention times [min]":"1.753"},{"Metabolite":"[Similar to: Betaine; ΔMass: -0.8559 Da]","Formula":"","Molecular Weight":"117.9349","Retention times [min]":"1.748"},{"Metabolite":"[Similar to: Betaine; ΔMass: -0.9326 Da]","Formula":"","Molecular Weight":"118.01155","Retention times [min]":"1.753"},{"Metabolite":"[Similar to: Bialaphos; ΔMass: -18.0059 Da]","Formula":"C10 H26 N5 O2 P3","Molecular Weight":"341.13056","Retention times [min]":"1.974"},{"Metabolite":"[Similar to: Bialaphos; ΔMass: -19.0364 Da]","Formula":"C9 H26 N8 O2 S2","Molecular Weight":"342.16107","Retention times [min]":"1.921"},{"Metabolite":"[Similar to: Carazolol; ΔMass: 179.0737 Da]","Formula":"C5 H13 N O2","Molecular Weight":"119.09446","Retention times [min]":"1.976"},{"Metabolite":"[Similar to: Colistin; ΔMass: 883.5251 Da]","Formula":"C14 H29 N3 O2","Molecular Weight":"271.22485","Retention times [min]":"8.983"},{"Metabolite":"[Similar to: Cyclo(glycyl-N5-acetyl-N5-hydroxyornithyl-N5-acetyl-N5-hydroxyornithyl-N5-acetyl-N5-hydroxyornithylglycylglycyl); ΔMass: 388.1720 Da]","Formula":"C13 H21 N3 O5","Molecular Weight":"299.14678","Retention times [min]":"2.328"},{"Metabolite":"[Similar to: D-(+)-Glucose; ΔMass: -15.9610 Da]","Formula":"C4 H9 N2 O5 P","Molecular Weight":"196.02435","Retention times [min]":"1.936"},{"Metabolite":"[Similar to: D-Glucosamine; ΔMass: -17.0134 Da]","Formula":"C4 H8 N10","Molecular Weight":"196.0928","Retention times [min]":"1.898"},{"Metabolite":"[Similar to: Dithiopyr; ΔMass: 232.0199 Da]","Formula":"C3 H3 N7 O2","Molecular Weight":"169.03434","Retention times [min]":"2.035"},{"Metabolite":"[Similar to: Dithiopyr; ΔMass: 233.0039 Da]","Formula":"C3 H4 N8 O","Molecular Weight":"168.05041","Retention times [min]":"1.96"},{"Metabolite":"[Similar to: DL-Arginine; ΔMass: 0.0829 Da]","Formula":"C6 H2 N6 O","Molecular Weight":"174.02878","Retention times [min]":"2.185"},{"Metabolite":"[Similar to: DL-Arginine; ΔMass: -0.8888 Da]","Formula":"C H2 N7 O2 P","Molecular Weight":"175.00049","Retention times [min]":"2.167"},{"Metabolite":"[Similar to: DL-Arginine; ΔMass: -174.0398 Da]","Formula":"C18 H26 N2 O P2","Molecular Weight":"348.15146","Retention times [min]":"1.997"},{"Metabolite":"[Similar to: Folinic acid; ΔMass: 147.0580 Da]","Formula":"C10 H14 N8 O5","Molecular Weight":"326.10794","Retention times [min]":"3.213"},{"Metabolite":"[Similar to: Folinic acid; ΔMass: -157.0677 Da]","Formula":"C21 H38 N6 O16","Molecular Weight":"630.23363","Retention times [min]":"3.145"},{"Metabolite":"[Similar to: Folinic acid; ΔMass: 79.0713 Da]","Formula":"C10 H19 N8 O5 P S","Molecular Weight":"394.09464","Retention times [min]":"3.147"},{"Metabolite":"[Similar to: GW 610; ΔMass: 0.9863 Da]","Formula":"C9 H12 N4 O7","Molecular Weight":"288.07094","Retention times [min]":"1.988"},{"Metabolite":"[Similar to: Kanosamine; ΔMass: 19.0662 Da]","Formula":"","Molecular Weight":"160.01313","Retention times [min]":"2.016"},{"Metabolite":"[Similar to: Kanosamine; ΔMass: -20.9972 Da]","Formula":"C3 H12 N4 O6","Molecular Weight":"200.07661","Retention times [min]":"1.823"},{"Metabolite":"[Similar to: L-Glutamine; ΔMass: -0.9963 Da]","Formula":"","Molecular Weight":"147.06542","Retention times [min]":"1.97"},{"Metabolite":"[Similar to: L-Glutamine; ΔMass: 17.0678 Da]","Formula":"","Molecular Weight":"129.00131","Retention times [min]":"1.935"},{"Metabolite":"[Similar to: L-Glutamine; ΔMass: 32.9741 Da]","Formula":"C5 H11 N3","Molecular Weight":"113.09501","Retention times [min]":"1.929"},{"Metabolite":"[Similar to: L-Histidine; ΔMass: 0.0507 Da]","Formula":"C3 H12 N P3","Molecular Weight":"155.01878","Retention times [min]":"1.881"},{"Metabolite":"[Similar to: L-Histidine; ΔMass: 1.0346 Da]","Formula":"C2 H2 N8 O","Molecular Weight":"154.03484","Retention times [min]":"1.882"},{"Metabolite":"[Similar to: L-Kynurenine; ΔMass: 0.0033 Da]","Formula":"C6 H8 N8 O","Molecular Weight":"208.08153","Retention times [min]":"2.273"},{"Metabolite":"[Similar to: Muramic acid; ΔMass: 18.1546 Da]","Formula":"C6 H5 N O3 P2 S","Molecular Weight":"232.94587","Retention times [min]":"1.934"},{"Metabolite":"[Similar to: N-(2,4-Difluorophenyl)-4-(dimethylamino)nicotinamide; ΔMass: 121.0134 Da]","Formula":"C7 H12 N2 O2","Molecular Weight":"156.08931","Retention times [min]":"2.727"},{"Metabolite":"[Similar to: N,N-Diisopropylethylamine (DIPEA); ΔMass: -0.8056 Da]","Formula":"","Molecular Weight":"129.95732","Retention times [min]":"1.751"},{"Metabolite":"[Similar to: N,N-Diisopropylethylamine (DIPEA); ΔMass: -398.2130 Da]","Formula":"C25 H53 N O10","Molecular Weight":"527.36479","Retention times [min]":"16.757"},{"Metabolite":"[Similar to: N-[4-(2-Aminopyrimidin-4-yl)phenyl]-N'-(3-chlorophenyl)urea; ΔMass: 127.0221 Da]","Formula":"C4 H13 N4 O4 P","Molecular Weight":"212.06659","Retention times [min]":"1.889"},{"Metabolite":"[Similar to: N-{[(2R,3S,4S,5S)-5-(2-{[2-(Dimethylamino)ethyl]amino}-2-oxoethyl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}-1,3-benzodioxole-5-carboxamide; ΔMass: 250.2236 Da]","Formula":"","Molecular Weight":"158.96133","Retention times [min]":"1.751"},{"Metabolite":"[Similar to: N1-[3-(1H-Imidazol-1-yl)propyl]-2,6-dimethoxy-3-nitrobenzamide; ΔMass: 68.0408 Da]","Formula":"C9 H21 N2 O P3","Molecular Weight":"266.08688","Retention times [min]":"4.654"},{"Metabolite":"[Similar to: Nobiletin; ΔMass: 10.9493 Da]","Formula":"C11 H30 N5 O8 P","Molecular Weight":"391.18218","Retention times [min]":"14.419"},{"Metabolite":"[Similar to: n-Pentyl isopentyl phthalate ; ΔMass: -19.1862 Da]","Formula":"C22 H47 N","Molecular Weight":"325.36934","Retention times [min]":"16.949"},{"Metabolite":"[Similar to: Oleoyl ethylamide; ΔMass: 112.2551 Da]","Formula":"C4 H13 N3 O2 P2","Molecular Weight":"197.04808","Retention times [min]":"1.751"},{"Metabolite":"[Similar to: Oleoyl ethylamide; ΔMass: 193.3247 Da]","Formula":"","Molecular Weight":"115.97849","Retention times [min]":"1.752"},{"Metabolite":"[Similar to: Oleoyl ethylamide; ΔMass: 211.3349 Da]","Formula":"","Molecular Weight":"97.96826","Retention times [min]":"1.739"},{"Metabolite":"[Similar to: Proline; ΔMass: -0.0111 Da]","Formula":"C4 H9 N3 O","Molecular Weight":"115.07445","Retention times [min]":"2.43"},{"Metabolite":"[Similar to: Proline; ΔMass: 1.0342 Da]","Formula":"","Molecular Weight":"114.02917","Retention times [min]":"2.101"},{"Metabolite":"[Similar to: Proline; ΔMass: -113.9757 Da]","Formula":"","Molecular Weight":"229.03901","Retention times [min]":"2.09"},{"Metabolite":"[Similar to: Proline; ΔMass: -114.9722 Da]","Formula":"C4 H8 N8 P2","Molecular Weight":"230.03558","Retention times [min]":"2.09"},{"Metabolite":"[Similar to: Secodihydro-hydramicromelin B; ΔMass: -105.1287 Da]","Formula":"C24 H33 N O6","Molecular Weight":"431.22885","Retention times [min]":"16.458"},{"Metabolite":"[Similar to: Secodihydro-hydramicromelin B; ΔMass: -91.1129 Da]","Formula":"C19 H27 N7 O4","Molecular Weight":"417.21306","Retention times [min]":"16.458"},{"Metabolite":"[Similar to: Sulfamethazine; ΔMass: 155.0043 Da]","Formula":"C6 H9 N3","Molecular Weight":"123.07943","Retention times [min]":"17.285"},{"Metabolite":"[Similar to: Sulfamethazine; ΔMass: 155.0044 Da]","Formula":"C6 H9 N3","Molecular Weight":"123.07931","Retention times [min]":"17.239"},{"Metabolite":"[Similar to: Tangeritin; ΔMass: -15.9568 Da]","Formula":"C13 H17 N4 O8 P","Molecular Weight":"388.07766","Retention times [min]":"3.143"},{"Metabolite":"[Similar to: Unguisin E; ΔMass: 616.3379 Da]","Formula":"C7 H12 N2 O2","Molecular Weight":"156.08929","Retention times [min]":"2.878"},{"Metabolite":"[Similar to: Ursolic acid; ΔMass: 228.1410 Da]","Formula":"C13 H28 N2 O","Molecular Weight":"228.21932","Retention times [min]":"16.135"},{"Metabolite":"1-(4-Amino-4-carboxybutanoyl)-2-piperidinecarboxylic acid","Formula":"C11 H18 N2 O5","Molecular Weight":"258.12051","Retention times [min]":"2.152"},{"Metabolite":"1-(5-Decanoyl-4-nonyl-1,4-dihydro-3-pyridinyl)-1-dodecanone","Formula":"C36 H65 N O2","Molecular Weight":"543.50195","Retention times [min]":"1.868"},{"Metabolite":"1,1'-(2,5-Pyrazinediyl)di(1,2,3,4-butanetetrol)","Formula":"C12 H20 N2 O8","Molecular Weight":"320.12073","Retention times [min]":"2.225"},{"Metabolite":"1-[(3-Carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose","Formula":"C10 H19 N O7","Molecular Weight":"265.11506","Retention times [min]":"2.17"},{"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":"277.11514","Retention times [min]":"2.478"},{"Metabolite":"11-Aminoundecanoic acid","Formula":"C11 H23 N O2","Molecular Weight":"201.17218","Retention times [min]":"5.12"},{"Metabolite":"1H-Imidazol-2-ol","Formula":"C3 H4 N2 O","Molecular Weight":"84.03268","Retention times [min]":"16.806"},{"Metabolite":"1H-Imidazol-2-ol (2)","Formula":"C3 H4 N2 O","Molecular Weight":"84.03269","Retention times [min]":"16.872"},{"Metabolite":"2,3-DIHYDRO-3,5-DIHYDROXY-6-METHYL-4H-PYRAN-4-ONE","Formula":"C6 H8 O4","Molecular Weight":"144.04175","Retention times [min]":"1.998"},{"Metabolite":"2,4,6-triaminotoluene","Formula":"C7 H11 N3","Molecular Weight":"137.09476","Retention times [min]":"2.255"},{"Metabolite":"2-[(2-Methylimidazo[1,2-a]pyridin-3-yl)carbonyl]hydrazine-1-carboxamide","Formula":"C10 H11 N5 O2","Molecular Weight":"233.08914","Retention times [min]":"2.023"},{"Metabolite":"2080745","Formula":"C9 H20 N2 O2","Molecular Weight":"188.15156","Retention times [min]":"1.915"},{"Metabolite":"2908","Formula":"C5 H11 N","Molecular Weight":"85.08935","Retention times [min]":"1.777"},{"Metabolite":"2949","Formula":"C12 H22 N2 O4","Molecular Weight":"258.157","Retention times [min]":"8.604"},{"Metabolite":"2949 (2)","Formula":"C12 H22 N2 O4","Molecular Weight":"258.157","Retention times [min]":"8.349"},{"Metabolite":"2-Acetamido-2-deoxyglucose","Formula":"C8 H15 N O6","Molecular Weight":"221.08899","Retention times [min]":"2.26"},{"Metabolite":"2-Amino-3-(1H-imidazol-4-yl)propan-1-ol","Formula":"C6 H11 N3 O","Molecular Weight":"141.08978","Retention times [min]":"1.789"},{"Metabolite":"2-Amino-4-[(4-aminobutyl)amino]butanoic acid","Formula":"C8 H19 N3 O2","Molecular Weight":"189.14708","Retention times [min]":"4.187"},{"Metabolite":"2-Aminonicotinic acid","Formula":"C6 H6 N2 O2","Molecular Weight":"138.04252","Retention times [min]":"5.325"},{"Metabolite":"2'-Deoxyadenosine","Formula":"C10 H13 N5 O3","Molecular Weight":"273.08109","Retention times [min]":"2.054"},{"Metabolite":"2'-Deoxycytosine","Formula":"C4 H7 N3","Molecular Weight":"97.06425","Retention times [min]":"17.406"},{"Metabolite":"2'-deoxymugineic acid","Formula":"C12 H20 N2 O7","Molecular Weight":"304.12602","Retention times [min]":"3.143"},{"Metabolite":"2-ETHYL-4,5-DIMETHYLOXAZOLE","Formula":"C7 H11 N O","Molecular Weight":"125.08385","Retention times [min]":"12.274"},{"Metabolite":"2-Hydroxyfelbamate","Formula":"C11 H14 N2 O5","Molecular Weight":"254.08919","Retention times [min]":"2.522"},{"Metabolite":"2-Hydroxyhippuric acid","Formula":"C9 H9 N O4","Molecular Weight":"217.03449","Retention times [min]":"1.872"},{"Metabolite":"3,4-Diaminopyridine","Formula":"C5 H7 N3","Molecular Weight":"109.06395","Retention times [min]":"1.887"},{"Metabolite":"3477","Formula":"C12 H20 N2 O3","Molecular Weight":"240.14626","Retention times [min]":"7.425"},{"Metabolite":"3635","Formula":"C5 H6 O3","Molecular Weight":"114.03169","Retention times [min]":"1.892"},{"Metabolite":"3-amino-2,3-dideoxy-scyllo-inosose","Formula":"C6 H11 N O4","Molecular Weight":"161.06817","Retention times [min]":"2.366"},{"Metabolite":"3-Aminopyrrolidine","Formula":"C4 H10 N2","Molecular Weight":"86.08472","Retention times [min]":"17.005"},{"Metabolite":"3-Pyrroline","Formula":"C4 H7 N","Molecular Weight":"69.05812","Retention times [min]":"1.934"},{"Metabolite":"4-guanidinobutanal","Formula":"C5 H11 N3 O","Molecular Weight":"129.0898","Retention times [min]":"1.924"},{"Metabolite":"4-Hydroxyprolylalanine","Formula":"C8 H14 N2 O4","Molecular Weight":"202.09457","Retention times [min]":"2.458"},{"Metabolite":"4-Hydroxyprolylleucine","Formula":"C11 H20 N2 O4","Molecular Weight":"244.14142","Retention times [min]":"7.776"},{"Metabolite":"4-Hydroxyprolylthreonine","Formula":"C9 H16 N2 O5","Molecular Weight":"232.10508","Retention times [min]":"2.346"},{"Metabolite":"4-Imidazolemethanol","Formula":"C4 H6 N2 O","Molecular Weight":"98.04811","Retention times [min]":"17.253"},{"Metabolite":"4-Imidazolemethanol (2)","Formula":"C4 H6 N2 O","Molecular Weight":"98.04814","Retention times [min]":"16.598"},{"Metabolite":"4-Morpholinylacetic acid","Formula":"C6 H11 N O3","Molecular Weight":"145.07334","Retention times [min]":"2.03"},{"Metabolite":"4-Morpholinylacetic acid (2)","Formula":"C6 H11 N O3","Molecular Weight":"145.07348","Retention times [min]":"6.689"},{"Metabolite":"5-(4-Hydroxybutyl)-2,4-imidazolidinedione","Formula":"C7 H12 N2 O3","Molecular Weight":"172.08426","Retention times [min]":"2.145"},{"Metabolite":"5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACID","Formula":"C8 H14 N2 O4","Molecular Weight":"202.09442","Retention times [min]":"2.196"},{"Metabolite":"5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACID (2)","Formula":"C8 H14 N2 O4","Molecular Weight":"202.09442","Retention times [min]":"2.062"},{"Metabolite":"5-Oxotetrahydrofuran-2-carboxylic acid","Formula":"C5 H6 O4","Molecular Weight":"130.02603","Retention times [min]":"2.015"},{"Metabolite":"6-(5-Hydroxy-2-methyl-4-oxo-1(4H)-pyridinyl)norleucine","Formula":"C12 H18 N2 O4","Molecular Weight":"254.12567","Retention times [min]":"8.112"},{"Metabolite":"6-Oxolysine","Formula":"C6 H12 N2 O3","Molecular Weight":"160.08417","Retention times [min]":"2.099"},{"Metabolite":"6-Oxo-pipecolinic acid","Formula":"C6 H9 N O3","Molecular Weight":"143.05775","Retention times [min]":"1.889"},{"Metabolite":"6-Oxo-pipecolinic acid (2)","Formula":"C6 H9 N O3","Molecular Weight":"143.05765","Retention times [min]":"2.345"},{"Metabolite":"Aceturic acid","Formula":"C4 H7 N O3","Molecular Weight":"117.0424","Retention times [min]":"2.787"},{"Metabolite":"Adipamide","Formula":"C6 H12 N2 O2","Molecular Weight":"144.08944","Retention times [min]":"4.276"},{"Metabolite":"Alanylclavam","Formula":"C8 H12 N2 O4","Molecular Weight":"200.07891","Retention times [min]":"3.22"},{"Metabolite":"ALA-PRO","Formula":"C8 H14 N2 O3","Molecular Weight":"186.09984","Retention times [min]":"2.273"},{"Metabolite":"ala-ser","Formula":"C6 H12 N2 O4","Molecular Weight":"176.07905","Retention times [min]":"2.122"},{"Metabolite":"aldehydo-D-glucosamine 6-phosphate","Formula":"C6 H14 N O8 P","Molecular Weight":"259.04463","Retention times [min]":"2.141"},{"Metabolite":"Aminolevulinic acid","Formula":"C5 H9 N O3","Molecular Weight":"131.05768","Retention times [min]":"2.091"},{"Metabolite":"APM","Formula":"C7 H13 N O4","Molecular Weight":"175.08388","Retention times [min]":"2.301"},{"Metabolite":"arg-ala","Formula":"C9 H19 N5 O3","Molecular Weight":"245.14772","Retention times [min]":"2.037"},{"Metabolite":"Benserazide","Formula":"C10 H15 N3 O5","Molecular Weight":"257.10164","Retention times [min]":"2.06"},{"Metabolite":"Betaine","Formula":"C5 H11 N O2","Molecular Weight":"117.0788","Retention times [min]":"2.1"},{"Metabolite":"Bicine","Formula":"C6 H13 N O4","Molecular Weight":"163.08388","Retention times [min]":"2.165"},{"Metabolite":"Bis(methylbenzylidene)sorbitol","Formula":"C22 H26 O6","Molecular Weight":"386.17116","Retention times [min]":"16.458"},{"Metabolite":"Butoctamide semisuccinate","Formula":"C16 H29 N O5","Molecular Weight":"315.20341","Retention times [min]":"9.226"},{"Metabolite":"Butoctamide semisuccinate (2)","Formula":"C16 H29 N O5","Molecular Weight":"315.20341","Retention times [min]":"8.658"},{"Metabolite":"Cadaverine","Formula":"C5 H14 N2","Molecular Weight":"102.1158","Retention times [min]":"1.733"},{"Metabolite":"Caprolactam","Formula":"C6 H11 N O","Molecular Weight":"113.0838","Retention times [min]":"2.612"},{"Metabolite":"capuride","Formula":"C9 H18 N2 O2","Molecular Weight":"186.13616","Retention times [min]":"8.61"},{"Metabolite":"carisoprodol","Formula":"C12 H24 N2 O4","Molecular Weight":"260.17256","Retention times [min]":"14.622"},{"Metabolite":"Choline","Formula":"C5 H13 N O","Molecular Weight":"103.09984","Retention times [min]":"2.055"},{"Metabolite":"Cyclohexylamine","Formula":"C6 H13 N","Molecular Weight":"99.10498","Retention times [min]":"8.986"},{"Metabolite":"D-(-)-Glutamine","Formula":"C5 H10 N2 O3","Molecular Weight":"146.06866","Retention times [min]":"1.978"},{"Metabolite":"D-(+)-Glucose","Formula":"C6 H12 O6","Molecular Weight":"197.08918","Retention times [min]":"1.992"},{"Metabolite":"Deanol","Formula":"C4 H11 N O","Molecular Weight":"89.08434","Retention times [min]":"2.111"},{"Metabolite":"Dehydroglycine","Formula":"C2 H3 N O2","Molecular Weight":"73.01657","Retention times [min]":"1.929"},{"Metabolite":"D-Glucosamine","Formula":"C6 H13 N O5","Molecular Weight":"179.07876","Retention times [min]":"1.888"},{"Metabolite":"Diethylene glycol","Formula":"C4 H10 O3","Molecular Weight":"106.06279","Retention times [min]":"3.618"},{"Metabolite":"Dihydrothymine","Formula":"C5 H8 N2 O2","Molecular Weight":"128.05836","Retention times [min]":"2.15"},{"Metabolite":"Dimethyl octanediimidate","Formula":"C10 H20 N2 O2","Molecular Weight":"200.15164","Retention times [min]":"8.894"},{"Metabolite":"DL-Alanine","Formula":"C3 H7 N O2","Molecular Weight":"89.04803","Retention times [min]":"1.942"},{"Metabolite":"DL-Arginine","Formula":"C6 H14 N4 O2","Molecular Weight":"174.11102","Retention times [min]":"1.926"},{"Metabolite":"DL-Citrulline","Formula":"C6 H13 N3 O3","Molecular Weight":"175.09497","Retention times [min]":"2.052"},{"Metabolite":"EJ4025000","Formula":"C8 H18 N2 O","Molecular Weight":"158.14154","Retention times [min]":"6.547"},{"Metabolite":"EJ4025000 (2)","Formula":"C8 H18 N2 O","Molecular Weight":"158.14154","Retention times [min]":"8.892"},{"Metabolite":"ethyl argininate","Formula":"C8 H18 N4 O2","Molecular Weight":"202.14238","Retention times [min]":"2.451"},{"Metabolite":"Furfural","Formula":"C5 H4 O2","Molecular Weight":"96.02139","Retention times [min]":"1.739"},{"Metabolite":"g-Guanidinobutyrate","Formula":"C5 H11 N3 O2","Molecular Weight":"145.08456","Retention times [min]":"3.332"},{"Metabolite":"glu-pro","Formula":"C10 H16 N2 O5","Molecular Weight":"244.10491","Retention times [min]":"4.641"},{"Metabolite":"glutaral","Formula":"C5 H8 O2","Molecular Weight":"100.05255","Retention times [min]":"2.172"},{"Metabolite":"Gly-l-pro","Formula":"C7 H12 N2 O3","Molecular Weight":"172.08416","Retention times [min]":"2.501"},{"Metabolite":"Gly-Lys","Formula":"C8 H17 N3 O3","Molecular Weight":"203.12632","Retention times [min]":"6.453"},{"Metabolite":"Guvacine","Formula":"C6 H9 N O2","Molecular Weight":"127.06305","Retention times [min]":"4.189"},{"Metabolite":"Hexitol","Formula":"C6 H14 O6","Molecular Weight":"182.07815","Retention times [min]":"1.983"},{"Metabolite":"HIDA","Formula":"C6 H11 N O5","Molecular Weight":"177.06307","Retention times [min]":"2.206"},{"Metabolite":"Histamine","Formula":"C5 H9 N3","Molecular Weight":"111.0796","Retention times [min]":"1.792"},{"Metabolite":"Homocitrulline","Formula":"C7 H15 N3 O3","Molecular Weight":"189.11062","Retention times [min]":"3.132"},{"Metabolite":"Imidazolelactic acid","Formula":"C6 H8 N2 O3","Molecular Weight":"156.05302","Retention times [min]":"2.324"},{"Metabolite":"ISOXYL","Formula":"C10 H17 N3 O2","Molecular Weight":"211.13136","Retention times [min]":"2.626"},{"Metabolite":"Kanosamine","Formula":"C6 H13 N O5","Molecular Weight":"201.06061","Retention times [min]":"1.865"},{"Metabolite":"Kanosamine (2)","Formula":"C6 H13 N O5","Molecular Weight":"161.0682","Retention times [min]":"2.031"},{"Metabolite":"L-(-)-Serine","Formula":"C3 H7 N O3","Molecular Weight":"105.04263","Retention times [min]":"1.904"},{"Metabolite":"L-(+)-Alanine","Formula":"C3 H7 N O2","Molecular Weight":"89.048","Retention times [min]":"2.175"},{"Metabolite":"L-(+)-Aspartic acid","Formula":"C4 H7 N O4","Molecular Weight":"133.03698","Retention times [min]":"1.918"},{"Metabolite":"L-Alanyl-L-proline","Formula":"C8 H14 N2 O3","Molecular Weight":"186.09986","Retention times [min]":"2.578"},{"Metabolite":"L-Aspartic acid","Formula":"C4 H7 N O4","Molecular Weight":"133.03712","Retention times [min]":"2.465"},{"Metabolite":"lawsone","Formula":"C10 H6 O3","Molecular Weight":"174.03246","Retention times [min]":"1.756"},{"Metabolite":"Leu-Leu","Formula":"C12 H24 N2 O3","Molecular Weight":"244.17764","Retention times [min]":"7.616"},{"Metabolite":"Leu-Val","Formula":"C11 H22 N2 O3","Molecular Weight":"230.16226","Retention times [min]":"7.771"},{"Metabolite":"L-Glutamic acid","Formula":"C5 H9 N O4","Molecular Weight":"147.05251","Retention times [min]":"2.005"},{"Metabolite":"l-Histidinal","Formula":"C6 H9 N3 O","Molecular Weight":"139.0739","Retention times [min]":"17.102"},{"Metabolite":"L-Histidine","Formula":"C6 H9 N3 O2","Molecular Weight":"155.06898","Retention times [min]":"1.887"},{"Metabolite":"L-Proline","Formula":"C5 H9 N O2","Molecular Weight":"115.06315","Retention times [min]":"1.929"},{"Metabolite":"L-Pyroglutamic acid","Formula":"C5 H7 N O3","Molecular Weight":"129.0423","Retention times [min]":"3.636"},{"Metabolite":"L-Pyroglutamic acid (2)","Formula":"C5 H7 N O3","Molecular Weight":"129.04218","Retention times [min]":"1.969"},{"Metabolite":"L-Theanine","Formula":"C7 H14 N2 O3","Molecular Weight":"174.09986","Retention times [min]":"2.154"},{"Metabolite":"LU3453000","Formula":"C4 H4 O2","Molecular Weight":"84.02152","Retention times [min]":"1.982"},{"Metabolite":"lys-leu","Formula":"C12 H25 N3 O3","Molecular Weight":"259.18852","Retention times [min]":"3.07"},{"Metabolite":"Lysylvaline","Formula":"C11 H23 N3 O3","Molecular Weight":"245.17299","Retention times [min]":"2.192"},{"Metabolite":"MA4000000","Formula":"C5 H7 N O2","Molecular Weight":"113.04764","Retention times [min]":"1.768"},{"Metabolite":"Maleamic acid","Formula":"C4 H5 N O3","Molecular Weight":"115.02648","Retention times [min]":"1.908"},{"Metabolite":"mebutamate","Formula":"C10 H20 N2 O4","Molecular Weight":"232.14133","Retention times [min]":"12.272"},{"Metabolite":"melamine","Formula":"C3 H6 N6","Molecular Weight":"126.06518","Retention times [min]":"2.46"},{"Metabolite":"Methionine sulfoxide","Formula":"C5 H11 N O3 S","Molecular Weight":"165.04526","Retention times [min]":"2.052"},{"Metabolite":"Methylimidazoleacetic acid","Formula":"C6 H8 N2 O2","Molecular Weight":"140.05806","Retention times [min]":"1.959"},{"Metabolite":"Methylol Dimethylhydantoin","Formula":"C6 H10 N2 O3","Molecular Weight":"158.0686","Retention times [min]":"1.956"},{"Metabolite":"MFCD00037215","Formula":"C8 H14 N2 O5","Molecular Weight":"218.08958","Retention times [min]":"2.575"},{"Metabolite":"MFCD01664827","Formula":"C5 H8 N2 O5","Molecular Weight":"176.04272","Retention times [min]":"2.471"},{"Metabolite":"Miglitol","Formula":"C8 H17 N O5","Molecular Weight":"207.10979","Retention times [min]":"2.061"},{"Metabolite":"Muramic acid","Formula":"C9 H17 N O7","Molecular Weight":"251.09953","Retention times [min]":"2.015"},{"Metabolite":"Muscimol","Formula":"C4 H6 N2 O2","Molecular Weight":"114.04244","Retention times [min]":"17.447"},{"Metabolite":"N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)FORMAMIDE","Formula":"C7 H10 N4 O","Molecular Weight":"166.08487","Retention times [min]":"3.241"},{"Metabolite":"N-(4-Amino-1-carboxybutyl)glutamic acid","Formula":"C10 H18 N2 O6","Molecular Weight":"262.11555","Retention times [min]":"2.38"},{"Metabolite":"N,N-diacetyllegionaminic acid","Formula":"C13 H22 N2 O8","Molecular Weight":"334.13627","Retention times [min]":"3.063"},{"Metabolite":"N,N-diacetyllegionaminic acid (2)","Formula":"C13 H22 N2 O8","Molecular Weight":"334.13649","Retention times [min]":"2.103"},{"Metabolite":"N,N-Diethylethanolamine","Formula":"C6 H15 N O","Molecular Weight":"117.11525","Retention times [min]":"2.695"},{"Metabolite":"N~6~,N~6~-Dimethyllysine","Formula":"C8 H18 N2 O2","Molecular Weight":"174.13618","Retention times [min]":"1.917"},{"Metabolite":"N6-METHYLLYSINE","Formula":"C7 H16 N2 O2","Molecular Weight":"160.1206","Retention times [min]":"1.885"},{"Metabolite":"N-Acetylleucylleucine","Formula":"C14 H26 N2 O4","Molecular Weight":"286.18804","Retention times [min]":"9.685"},{"Metabolite":"N-Acetylneuraminic acid","Formula":"C11 H19 N O9","Molecular Weight":"309.1047","Retention times [min]":"2.09"},{"Metabolite":"N-Acetylputrescine","Formula":"C6 H14 N2 O","Molecular Weight":"130.11028","Retention times [min]":"2.62"},{"Metabolite":"NI3400000","Formula":"C5 H6 N2 O","Molecular Weight":"110.04795","Retention times [min]":"1.96"},{"Metabolite":"Nicotinamide","Formula":"C6 H6 N2 O","Molecular Weight":"122.04777","Retention times [min]":"2.521"},{"Metabolite":"NJ5000000","Formula":"C8 H15 N3 O2","Molecular Weight":"185.11564","Retention times [min]":"1.829"},{"Metabolite":"N-methylethanolamine phosphate","Formula":"C3 H10 N O4 P","Molecular Weight":"155.03427","Retention times [min]":"2.08"},{"Metabolite":"N-methylethanolamine phosphate (2)","Formula":"C3 H10 N O4 P","Molecular Weight":"155.03426","Retention times [min]":"1.814"},{"Metabolite":"NPYR","Formula":"C4 H8 N2 O","Molecular Weight":"100.06384","Retention times [min]":"1.976"},{"Metabolite":"nylon cyclic dimer","Formula":"C12 H22 N2 O2","Molecular Weight":"226.16724","Retention times [min]":"9.213"},{"Metabolite":"nylon cyclic dimer (2)","Formula":"C12 H22 N2 O2","Molecular Weight":"226.16725","Retention times [min]":"8.984"},{"Metabolite":"Ofloxacin ethyl ester","Formula":"C20 H24 F N3 O4","Molecular Weight":"389.17785","Retention times [min]":"2.06"},{"Metabolite":"Oxaceprol","Formula":"C7 H11 N O4","Molecular Weight":"173.06798","Retention times [min]":"2.032"},{"Metabolite":"pentobarbital","Formula":"C11 H18 N2 O3","Molecular Weight":"226.13098","Retention times [min]":"6.446"},{"Metabolite":"pentobarbital (2)","Formula":"C11 H18 N2 O3","Molecular Weight":"226.13097","Retention times [min]":"5.662"},{"Metabolite":"pentobarbital (3)","Formula":"C11 H18 N2 O3","Molecular Weight":"226.13098","Retention times [min]":"4.285"},{"Metabolite":"Pioglitazone","Formula":"C19 H20 N2 O3 S","Molecular Weight":"356.1183","Retention times [min]":"3.048"},{"Metabolite":"Piracetam","Formula":"C6 H10 N2 O2","Molecular Weight":"142.07369","Retention times [min]":"2.675"},{"Metabolite":"Piracetam (2)","Formula":"C6 H10 N2 O2","Molecular Weight":"142.07377","Retention times [min]":"2.287"},{"Metabolite":"PPG n10","Formula":"C30 H62 O11","Molecular Weight":"615.45444","Retention times [min]":"16.65"},{"Metabolite":"PPG n10 (2)","Formula":"C30 H62 O11","Molecular Weight":"615.45458","Retention times [min]":"16.567"},{"Metabolite":"PPG n8","Formula":"C24 H50 O9","Molecular Weight":"499.37064","Retention times [min]":"15.202"},{"Metabolite":"PPG n9","Formula":"C27 H56 O10","Molecular Weight":"557.41247","Retention times [min]":"16.034"},{"Metabolite":"pro-gln","Formula":"C10 H17 N3 O4","Molecular Weight":"243.12092","Retention times [min]":"2.405"},{"Metabolite":"pro-gln (2)","Formula":"C10 H17 N3 O4","Molecular Weight":"243.1209","Retention times [min]":"2.724"},{"Metabolite":"Pro-Glu","Formula":"C10 H16 N2 O5","Molecular Weight":"244.10491","Retention times [min]":"2.423"},{"Metabolite":"Pro-Glu (2)","Formula":"C10 H16 N2 O5","Molecular Weight":"244.10498","Retention times [min]":"2.555"},{"Metabolite":"Proline","Formula":"C5 H9 N O2","Molecular Weight":"115.06314","Retention times [min]":"2.174"},{"Metabolite":"Pyridoxamine","Formula":"C8 H12 N2 O2","Molecular Weight":"168.08925","Retention times [min]":"2.119"},{"Metabolite":"Pyrimidine","Formula":"C4 H4 N2","Molecular Weight":"80.03736","Retention times [min]":"17.269"},{"Metabolite":"Pyrimidine (2)","Formula":"C4 H4 N2","Molecular Weight":"80.0378","Retention times [min]":"17.234"},{"Metabolite":"Reduced Glutathione","Formula":"C10 H17 N3 O6 S","Molecular Weight":"307.08242","Retention times [min]":"3.243"},{"Metabolite":"RV0540000","Formula":"C5 H12 O4","Molecular Weight":"136.07302","Retention times [min]":"2.173"},{"Metabolite":"spinacine","Formula":"C7 H9 N3 O2","Molecular Weight":"167.06878","Retention times [min]":"1.855"},{"Metabolite":"Streptamine","Formula":"C6 H14 N2 O4","Molecular Weight":"178.09474","Retention times [min]":"1.771"},{"Metabolite":"Succinyl proline","Formula":"C9 H13 N O5","Molecular Weight":"215.07833","Retention times [min]":"2.013"},{"Metabolite":"Sulfuric acid","Formula":"H2 O4 S","Molecular Weight":"97.96759","Retention times [min]":"1.738"},{"Metabolite":"Tetraacetylethylenediamine","Formula":"C10 H16 N2 O4","Molecular Weight":"228.11015","Retention times [min]":"2.148"},{"Metabolite":"Threonine","Formula":"C4 H9 N O3","Molecular Weight":"119.05808","Retention times [min]":"1.973"},{"Metabolite":"tiapride","Formula":"C15 H24 N2 O4 S","Molecular Weight":"328.14535","Retention times [min]":"1.904"},{"Metabolite":"Tiformin","Formula":"C5 H12 N4 O","Molecular Weight":"144.10056","Retention times [min]":"2.598"},{"Metabolite":"Timonacic","Formula":"C4 H7 N O2 S","Molecular Weight":"133.01931","Retention times [min]":"2.238"},{"Metabolite":"Triethanolamine","Formula":"C6 H15 N O3","Molecular Weight":"149.10465","Retention times [min]":"2.002"},{"Metabolite":"Triethylamine","Formula":"C6 H15 N","Molecular Weight":"101.12053","Retention times [min]":"3.838"},{"Metabolite":"Triisopropanolamine","Formula":"C9 H21 N O3","Molecular Weight":"191.15125","Retention times [min]":"3.257"},{"Metabolite":"trimethadione","Formula":"C6 H9 N O3","Molecular Weight":"143.05774","Retention times [min]":"2.78"},{"Metabolite":"UB6600000","Formula":"C6 H15 N O2","Molecular Weight":"133.10984","Retention times [min]":"3.535"},{"Metabolite":"UB6600000 (2)","Formula":"C6 H15 N O2","Molecular Weight":"133.10987","Retention times [min]":"2.542"},{"Metabolite":"val-arg","Formula":"C11 H23 N5 O3","Molecular Weight":"273.17893","Retention times [min]":"2.607"},{"Metabolite":"val-asn","Formula":"C9 H17 N3 O4","Molecular Weight":"231.12094","Retention times [min]":"2.251"},{"Metabolite":"Veronal","Formula":"C8 H12 N2 O3","Molecular Weight":"184.08413","Retention times [min]":"3.639"},{"Metabolite":"Veronal (2)","Formula":"C8 H12 N2 O3","Molecular Weight":"184.08414","Retention times [min]":"4.537"},{"Metabolite":"Veronal (3)","Formula":"C8 H12 N2 O3","Molecular Weight":"184.08415","Retention times [min]":"4.172"},{"Metabolite":"Viloxazine","Formula":"C13 H19 N O3","Molecular Weight":"237.13734","Retention times [min]":"2.098"},{"Metabolite":"Υ-Aminobutyric acid (GABA)","Formula":"C4 H9 N O2","Molecular Weight":"103.06341","Retention times [min]":"2.083"}]
}

}