{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001658","ANALYSIS_ID":"AN002709","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":"NEGATIVE","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":"(1R,2S,3R,5R,6R)-8-Azabicyclo[3.2.1]octane-1,2,3,6-tetrol","F4":"874098.4314","F5":"18570163.85","F6":"284002.0094"},{"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":"125367.2435","F5":"103451.6316","F6":"146271919"},{"Metabolite":".alpha.-Aminoadipic acid","F4":"39046.06332","F5":"48099896.66","F6":"24208.1683"},{"Metabolite":"[Similar to: (1S)-1,5-Anhydro-1-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-D-glucitol; ΔMass: 185.0967 Da]","F4":"11142577.71","F5":"6133851.132","F6":"5832954.247"},{"Metabolite":"[Similar to: (1S)-1,5-Anhydro-1-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-D-glucitol; ΔMass: 186.0288 Da]","F4":"1502793.549","F5":"19284677.88","F6":"72793.22825"},{"Metabolite":"[Similar to: (2-{[7-(2-Fluorophenyl)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]amino}-2-oxoethoxy)acetic acid; ΔMass: 106.9957 Da]","F4":"218875.806","F5":"182242.752","F6":"24848456.81"},{"Metabolite":"[Similar to: (2-{[7-(2-Fluorophenyl)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]amino}-2-oxoethoxy)acetic acid; ΔMass: 190.0220 Da]","F4":"102349.1118","F5":"51988.57315","F6":"20865428.03"},{"Metabolite":"[Similar to: (3β,5ξ,9ξ,18ξ)-22-Hydroxyolean-12-en-3-yl 6-deoxyhexopyranosyl-(1->2)pentopyranosyl-(1->2)hexopyranosiduronic acid; ΔMass: 746.4617 Da]","F4":"354474.8822","F5":"8788353.897","F6":"77311576.98"},{"Metabolite":"[Similar to: (3β,5ξ,9ξ,18ξ)-22-Hydroxyolean-12-en-3-yl 6-deoxyhexopyranosyl-(1->2)pentopyranosyl-(1->2)hexopyranosiduronic acid; ΔMass: 752.4722 Da]","F4":"307779.3704","F5":"20970082.7","F6":"192102821"},{"Metabolite":"[Similar to: 1-O-[(2β,3β,5ξ,9ξ,18ξ)-3-(β-D-Glucopyranuronosyloxy)-2,23-dihydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose; ΔMass: 694.3943 Da]","F4":"1876475.941","F5":"50030119.3","F6":"495395727.3"},{"Metabolite":"[Similar to: 1-O-[(2β,3β,5ξ,9ξ,18ξ)-3-(β-D-Glucopyranuronosyloxy)-2,23-dihydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose; ΔMass: 711.3731 Da]","F4":"174027.8295","F5":"16006573.83","F6":"4593519.772"},{"Metabolite":"[Similar to: 1-O-[(2β,3β,5ξ,9ξ,18ξ)-3-(β-D-Glucopyranuronosyloxy)-2,23-dihydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose; ΔMass: 712.4048 Da]","F4":"1284583.497","F5":"43572088.82","F6":"415790837.9"},{"Metabolite":"[Similar to: 2-(Methylsulfonyl)-3-(pyrazin-2-ylamino)acrylonitrile; ΔMass: 108.0159 Da]","F4":"12025536.13","F5":"4341652.18","F6":"3417493.971"},{"Metabolite":"[Similar to: 2-(Methylsulfonyl)-3-(pyrazin-2-ylamino)acrylonitrile; ΔMass: 108.0272 Da]","F4":"94671.71479","F5":"209769.7613","F6":"23872300.77"},{"Metabolite":"[Similar to: 3-({[6-(Acetylamino)-3-pyridinyl]amino}carbonyl)-2-pyrazinecarboxylic acid; ΔMass: 195.1213 Da]","F4":"48302391.98","F5":"876028.5721","F6":"612817.5557"},{"Metabolite":"[Similar to: 3-O-β-D-Glucopyranosylandrographolide; ΔMass: 351.1943 Da]","F4":"202601.25","F5":"1664699.129","F6":"241990523"},{"Metabolite":"[Similar to: 4-Benzyl-N-(3,5-dimethyl-4-isoxazolyl)tetrahydro-1(2H)-pyrazinecarboxamide; ΔMass: 156.1061 Da]","F4":"748726.4194","F5":"10136686.25","F6":"417623968.4"},{"Metabolite":"[Similar to: 4-Hydroxybenzoic acid; ΔMass: -0.0100 Da]","F4":"23003001.82","F5":"7924715.424","F6":"4323484.533"},{"Metabolite":"[Similar to: 4-Hydroxybenzoic acid; ΔMass: -0.0464 Da]","F4":"34470268.61","F5":"70334119.31","F6":"1088630.075"},{"Metabolite":"[Similar to: 5-Methyltetrahydrofolic acid; ΔMass: 329.2210 Da]","F4":"4106917610","F5":"1036392619","F6":"6711475.129"},{"Metabolite":"[Similar to: 9-Nitrooleate; ΔMass: 202.1946 Da]","F4":"80267.10589","F5":"8504389.873","F6":"113553.7029"},{"Metabolite":"[Similar to: Acetylarginine; ΔMass: -305.7956 Da]","F4":"288420.3098","F5":"15163506.45","F6":"2982847.775"},{"Metabolite":"[Similar to: Argininosuccinic acid; ΔMass: 157.0863 Da]","F4":"14235047.74","F5":"6811077.885","F6":"10682736"},{"Metabolite":"[Similar to: Argininosuccinic acid; ΔMass: 80.1812 Da]","F4":"22991994.07","F5":"98135.37167","F6":"1096011.319"},{"Metabolite":"[Similar to: Argininosuccinic acid; ΔMass: 80.2706 Da]","F4":"139564877.7","F5":"64475.95677","F6":"554103.4581"},{"Metabolite":"[Similar to: Colistin; ΔMass: 804.8467 Da]","F4":"250608.5039","F5":"903781.9942","F6":"150270.1653"},{"Metabolite":"[Similar to: D-(-)-Glutamine; ΔMass: -0.8868 Da]","F4":"10450968.87","F5":"98030.71973","F6":"175076.9868"},{"Metabolite":"[Similar to: D-(-)-Glutamine; ΔMass: -141.0403 Da]","F4":"120512.5825","F5":"46406.73578","F6":"110047317.8"},{"Metabolite":"[Similar to: D-(-)-Glutamine; ΔMass: -156.0422 Da]","F4":"188685.4112","F5":"88773.87192","F6":"50089389.41"},{"Metabolite":"[Similar to: D-(-)-Glutamine; ΔMass: -161.0149 Da]","F4":"75491.96907","F5":"86298.52465","F6":"29122435.87"},{"Metabolite":"[Similar to: D-(-)-Glutamine; ΔMass: -162.0530 Da]","F4":"172840.5268","F5":"130646.993","F6":"307197007.3"},{"Metabolite":"[Similar to: D-(-)-Glutamine; ΔMass: -168.0513 Da]","F4":"162667.4789","F5":"76028.25576","F6":"359389500.3"},{"Metabolite":"[Similar to: D-(-)-Glutamine; ΔMass: -168.8110 Da]","F4":"4794916.799","F5":"25291.37041","F6":"189301.4767"},{"Metabolite":"[Similar to: D-(-)-Glutamine; ΔMass: -169.0353 Da]","F4":"113141.2622","F5":"59419.79634","F6":"41793102.31"},{"Metabolite":"[Similar to: DL-Arginine; ΔMass: -173.9140 Da]","F4":"95063.31833","F5":"84659.86786","F6":"19941783.13"},{"Metabolite":"[Similar to: DL-Dihydroorotic acid; ΔMass: 0.9487 Da]","F4":"204154.6733","F5":"107218.4354","F6":"191100469.9"},{"Metabolite":"[Similar to: Ethyl 4-[2-(2,4-dinitrophenyl)hydrazono]piperidine-1-carboxylate; ΔMass: 213.1625 Da]","F4":"11823408.43","F5":"10229279.59","F6":"8081039.722"},{"Metabolite":"[Similar to: FMOC-L-α-alanine; ΔMass: -191.0859 Da]","F4":"311139.6125","F5":"316859.8104","F6":"338250790.5"},{"Metabolite":"[Similar to: Guanidinosuccinic acid; ΔMass: -158.9411 Da]","F4":"269653.2205","F5":"5371639.749","F6":"1336304.806"},{"Metabolite":"[Similar to: L-Aspartic acid; ΔMass: 0.9489 Da]","F4":"159237.7025","F5":"72942.7706","F6":"371384690.5"},{"Metabolite":"[Similar to: L-Aspartic acid; ΔMass: -0.9828 Da]","F4":"2561358.522","F5":"1015625.932","F6":"37732172.22"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -0.9190 Da]","F4":"48860.07588","F5":"53106.05201","F6":"1918142.891"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -147.0533 Da]","F4":"143634.667","F5":"100997.4976","F6":"662641033"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -162.9859 Da]","F4":"91125.97412","F5":"42616.72632","F6":"17248129.56"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -169.0354 Da]","F4":"208779.5691","F5":"99606.48224","F6":"1142026759"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -174.1117 Da]","F4":"72777.83029","F5":"71937.20534","F6":"503210781.7"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -185.0090 Da]","F4":"75093.09996","F5":"70182.39295","F6":"49445922.18"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -191.0172 Da]","F4":"93124.55977","F5":"74437.92387","F6":"66001736.93"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -347.2398 Da]","F4":"222355.8935","F5":"110856.2272","F6":"875129599.1"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -348.2240 Da]","F4":"71997.94713","F5":"60768.02622","F6":"744003755.3"},{"Metabolite":"[Similar to: L-Histidinol; ΔMass: 17.0278 Da]","F4":"883533.5493","F5":"25221184.29","F6":"20600247.7"},{"Metabolite":"[Similar to: Lincomycin; ΔMass: 286.1724 Da]","F4":"5568505.832","F5":"738919839.1","F6":"6591217757"},{"Metabolite":"[Similar to: Microcystin RR; ΔMass: 907.5404 Da]","F4":"1610136.467","F5":"608742.7191","F6":"26982629.49"},{"Metabolite":"[Similar to: N-(4,6-Dimethyl-2-pyrimidinyl)-4-({[2-(trifluoromethyl)anilino]carbonyl}amino)benzenesulfonamide; ΔMass: 339.0667 Da]","F4":"2414374.667","F5":"4187347.608","F6":"90031440.18"},{"Metabolite":"[Similar to: N-(4,6-Dimethyl-2-pyrimidinyl)-4-({[2-(trifluoromethyl)anilino]carbonyl}amino)benzenesulfonamide; ΔMass: 359.0852 Da]","F4":"4100875.74","F5":"698252.1718","F6":"15453747.86"},{"Metabolite":"[Similar to: N-{2-[(4-Chlorobenzyl)thio]ethyl}-2-furamide; ΔMass: 56.2014 Da]","F4":"6259705.982","F5":"23236.43832","F6":"300871.5789"},{"Metabolite":"[Similar to: N4-(2,1,3-Benzoxadiazol-5-yl)morpholine-4-carboxamide; ΔMass: 131.0498 Da]","F4":"23197533.09","F5":"5553627.372","F6":"3659176.138"},{"Metabolite":"[Similar to: N4-(2,1,3-Benzoxadiazol-5-yl)morpholine-4-carboxamide; ΔMass: 132.0813 Da]","F4":"459057.8492","F5":"23213719.9","F6":"2937632.857"},{"Metabolite":"[Similar to: N4-(2,1,3-Benzoxadiazol-5-yl)morpholine-4-carboxamide; ΔMass: 132.0813 Da] (2)","F4":"447538.4191","F5":"15433485.6","F6":"1184075.799"},{"Metabolite":"[Similar to: N4-Acetylcytidine; ΔMass: 127.0280 Da]","F4":"1126057.622","F5":"25109099.31","F6":"13856508.25"},{"Metabolite":"[Similar to: N4-Acetylcytidine; ΔMass: 175.0494 Da]","F4":"527687.2245","F5":"7101038.052","F6":"96586429.94"},{"Metabolite":"[Similar to: N-Acetyl-1-aspartylglutamic acid; ΔMass: 12.9949 Da]","F4":"1229873.209","F5":"163705416.2","F6":"27884236.03"},{"Metabolite":"[Similar to: N-Acetyl-1-aspartylglutamic acid; ΔMass: 12.9949 Da] (2)","F4":"359631.8382","F5":"85680302.76","F6":"10952399.03"},{"Metabolite":"[Similar to: N-Acetyl-1-aspartylglutamic acid; ΔMass: 12.9951 Da]","F4":"14155153.79","F5":"67780908.61","F6":"496413218"},{"Metabolite":"[Similar to: N-Acetyl-L-alanyl-L-alanyl-L-alanine; ΔMass: 111.2107 Da]","F4":"17234329.59","F5":"60536.05804","F6":"487953.2144"},{"Metabolite":"[Similar to: NAT19-353652_NEG; ΔMass: 209.1544 Da]","F4":"1273299.829","F5":"30747602.95","F6":"293658756.4"},{"Metabolite":"[Similar to: NAT19-353652_NEG; ΔMass: 227.1646 Da]","F4":"3909259.153","F5":"87189038.09","F6":"830163124"},{"Metabolite":"[Similar to: Niflumic acid; ΔMass: -83.0869 Da]","F4":"315535.7072","F5":"336740.3429","F6":"798676147.3"},{"Metabolite":"[Similar to: Niflumic acid; ΔMass: -84.0833 Da]","F4":"350066.8864","F5":"373592.0869","F6":"549608393.6"},{"Metabolite":"[Similar to: N-Methyl-D-aspartic acid (NMDA); ΔMass: -522.3354 Da]","F4":"67818.55002","F5":"57240.51296","F6":"226238645.4"},{"Metabolite":"[Similar to: N-Phenylacetylglutamine; ΔMass: -23.7500 Da]","F4":"18129971.65","F5":"11780.50611","F6":"98443.67407"},{"Metabolite":"[Similar to: N-Phenylacetylglutamine; ΔMass: 50.0549 Da]","F4":"159317.9575","F5":"244938.6959","F6":"133627256.6"},{"Metabolite":"[Similar to: N-Phenylacetylglutamine; ΔMass: 50.2648 Da]","F4":"47476376.1","F5":"57428.60342","F6":"513958.4064"},{"Metabolite":"[Similar to: S-Methyl-L-thiocitrulline; ΔMass: 47.0567 Da]","F4":"500341.8549","F5":"2355216.984","F6":"2239533.183"},{"Metabolite":"[Similar to: Testosterone sulfate; ΔMass: 130.0495 Da]","F4":"171310.1919","F5":"56692.12248","F6":"168375252.2"},{"Metabolite":"[Similar to: Threonine; ΔMass: -140.9466 Da]","F4":"408901.0857","F5":"27015407.95","F6":"1094538.637"},{"Metabolite":"[Similar to: Threonine; ΔMass: -141.0403 Da]","F4":"198258.1248","F5":"75329.85875","F6":"730103246.7"},{"Metabolite":"[Similar to: Threonine; ΔMass: -157.0143 Da]","F4":"172221.0109","F5":"65436.83614","F6":"26678652.22"},{"Metabolite":"[Similar to: Threonine; ΔMass: -162.8575 Da]","F4":"3689647.139","F5":"76629524.37","F6":"876484.2291"},{"Metabolite":"[Similar to: Threonine; ΔMass: -162.9285 Da]","F4":"244221.9119","F5":"23674905.18","F6":"681594.9251"},{"Metabolite":"[Similar to: Threonine; ΔMass: -308.6362 Da]","F4":"3374576.548","F5":"6820.957815","F6":"76590.27592"},{"Metabolite":"[Similar to: Threonine; ΔMass: -314.8063 Da]","F4":"177516.7025","F5":"17022959.84","F6":"498871.5307"},{"Metabolite":"[Similar to: Threonine; ΔMass: -320.1220 Da]","F4":"212585.9641","F5":"106744.4903","F6":"22950741.32"},{"Metabolite":"[Similar to: Threonine; ΔMass: -334.8719 Da]","F4":"252214.1565","F5":"192025.9718","F6":"342813.4566"},{"Metabolite":"[Similar to: Threonine; ΔMass: -67.9866 Da]","F4":"322548.618","F5":"383175.6394","F6":"245704300.3"},{"Metabolite":"[Similar to: Threonine; ΔMass: -84.8407 Da]","F4":"9373673.573","F5":"16944.22639","F6":"143988.3096"},{"Metabolite":"[Similar to: Trigoneoside Xb; ΔMass: 758.4463 Da]","F4":"3053311.765","F5":"74552838.5","F6":"724219550.1"},{"Metabolite":"[Similar to: Tyrosylalanine; ΔMass: -56.0112 Da]","F4":"141902.3828","F5":"79701.7296","F6":"67494083.99"},{"Metabolite":"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine","F4":"261508.6637","F5":"312056.729","F6":"34612865.23"},{"Metabolite":"1-[(3-Carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose","F4":"321197.0417","F5":"1785056.548","F6":"21581065.07"},{"Metabolite":"1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol","F4":"329710.371","F5":"173158.0743","F6":"99213149.36"},{"Metabolite":"2,3,4,5,6,7-Hexahydroxyheptanoic acid","F4":"9917012.68","F5":"1420008377","F6":"11457587552"},{"Metabolite":"2-Acetamido-2-deoxy-3-O-(6-deoxy-alpha-L-galactopyranosyl)-D-glucose","F4":"315180.0761","F5":"336360.8126","F6":"73924401"},{"Metabolite":"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid","F4":"755019.0694","F5":"9603395.622","F6":"2624863251"},{"Metabolite":"2'-deamino-2'-hydroxy-6'-dehydroparomamine","F4":"624369.1352","F5":"653899.0674","F6":"92487224.96"},{"Metabolite":"2'-deamino-2'-hydroxy-6'-dehydroparomamine (2)","F4":"35467.32174","F5":"48099896.66","F6":"21989.38435"},{"Metabolite":"2'-deoxymugineic acid","F4":"503227.7326","F5":"4976182.843","F6":"2365839854"},{"Metabolite":"3-(3,4-dihydroxyphenyl)lactamide","F4":"64307.33027","F5":"23363626.63","F6":"51135.36487"},{"Metabolite":"4,4'-Dihydroxydiphenylsulfone","F4":"41243374.94","F5":"11741627.64","F6":"8073808.319"},{"Metabolite":"4-Hydroxyprolylalanine","F4":"214148.8177","F5":"13405119.08","F6":"13393217.55"},{"Metabolite":"4-O-Acetyl-N-acetylmannosamine","F4":"180482.2139","F5":"206652.2615","F6":"10836055.39"},{"Metabolite":"4-Oxoproline","F4":"1694739.892","F5":"2842615.664","F6":"549831365.7"},{"Metabolite":"6-(alpha-D-glucosaminyl)-1D-myo-inositol","F4":"426617.779","F5":"280968.066","F6":"138658035.9"},{"Metabolite":"7,8-dihydroneopterin 3'-phosphate","F4":"249079.3434","F5":"27749439.96","F6":"7409741.117"},{"Metabolite":"Adenosine","F4":"232188.0576","F5":"233365.3569","F6":"35400082.42"},{"Metabolite":"ALA-GLU","F4":"608554.7095","F5":"350863.4546","F6":"244870480.1"},{"Metabolite":"ALA-GLU (2)","F4":"77874.63782","F5":"578459.9481","F6":"48376265.11"},{"Metabolite":"Alanylclavam","F4":"300548.6534","F5":"117200.893","F6":"17152485.42"},{"Metabolite":"Alanylthreonine","F4":"256431.4973","F5":"274215.5864","F6":"40510531.08"},{"Metabolite":"ALA-PRO","F4":"47607309.84","F5":"372206289","F6":"48431685.61"},{"Metabolite":"ALA-PRO (2)","F4":"6572270.43","F5":"211244737.1","F6":"47681103.92"},{"Metabolite":"Asparagine","F4":"1123438.76","F5":"1105758.723","F6":"229278934.9"},{"Metabolite":"Azelaic acid","F4":"9346339.135","F5":"4681019.827","F6":"2671543.016"},{"Metabolite":"beta-D-hamamelose","F4":"11906832.51","F5":"2134371502","F6":"17917433537"},{"Metabolite":"Citric acid","F4":"5192047.981","F5":"357867.4496","F6":"16119301.92"},{"Metabolite":"D-(-)-Glutamine","F4":"1530816.858","F5":"1790019.392","F6":"17053586696"},{"Metabolite":"D-(-)-Glutamine (2)","F4":"140503.9829","F5":"62627.18647","F6":"1042048419"},{"Metabolite":"D-Glucono-delta-lactone","F4":"591112.04","F5":"1886157.05","F6":"32542986.97"},{"Metabolite":"DL-Arginine","F4":"263607.5482","F5":"99867.58459","F6":"4581202895"},{"Metabolite":"DL-Arginine (2)","F4":"344137.046","F5":"151167.2685","F6":"1620001771"},{"Metabolite":"entecavir","F4":"144099.8338","F5":"12571888.83","F6":"28134044.46"},{"Metabolite":"Fenson","F4":"44608488.45","F5":"8631722.665","F6":"7695119.331"},{"Metabolite":"Galactosamine","F4":"501320.977","F5":"530517.7499","F6":"552539492.2"},{"Metabolite":"Glucosamine","F4":"161874.2029","F5":"163260385.9","F6":"1667523.684"},{"Metabolite":"Glucosamine (2)","F4":"45518.25665","F5":"21754536.79","F6":"238232.377"},{"Metabolite":"Glu-Gly","F4":"314371.9918","F5":"224614.0377","F6":"18962060.4"},{"Metabolite":"glu-pro","F4":"1279562.486","F5":"10436299.55","F6":"25331583.73"},{"Metabolite":"Glycylglutamine","F4":"221418.3899","F5":"236774.2429","F6":"19769466.53"},{"Metabolite":"Gly-l-pro","F4":"697727.8419","F5":"34495259.12","F6":"93401725.47"},{"Metabolite":"HEPES","F4":"214901.8048","F5":"155401.2865","F6":"35977108.51"},{"Metabolite":"Hexitol","F4":"1597667.5","F5":"145981577.1","F6":"333846834.9"},{"Metabolite":"L-Aspartic acid","F4":"4974175.479","F5":"704090.2143","F6":"1633147425"},{"Metabolite":"L-Aspartic acid (2)","F4":"1454203.528","F5":"67410547.79","F6":"6706229.667"},{"Metabolite":"L-Glutamic acid","F4":"253208302.9","F5":"6684312.672","F6":"31319749739"},{"Metabolite":"L-Glutamic acid (2)","F4":"523111.6109","F5":"9054938.326","F6":"74134043.39"},{"Metabolite":"L-Theanine","F4":"209742.3693","F5":"223495.0168","F6":"24378999.91"},{"Metabolite":"Lysylvaline","F4":"190380.2521","F5":"203583.5418","F6":"23272445.56"},{"Metabolite":"MFCD01664827","F4":"899472.166","F5":"12550743.03","F6":"10676966.73"},{"Metabolite":"MFCD01664827 (2)","F4":"312763.0649","F5":"207437785.2","F6":"1003931.113"},{"Metabolite":"muramic acid","F4":"237732.8774","F5":"6467889.753","F6":"2550377018"},{"Metabolite":"muramic acid (2)","F4":"1077633.821","F5":"11804249.98","F6":"2195833046"},{"Metabolite":"muramic acid (3)","F4":"50766.90435","F5":"120716949","F6":"486294.2968"},{"Metabolite":"N(2)-succinyl-L-ornithine","F4":"2543405.885","F5":"38392771.37","F6":"47616675.86"},{"Metabolite":"N-(4-Amino-1-carboxybutyl)glutamic acid","F4":"280811.8379","F5":"318640.0723","F6":"28248790.23"},{"Metabolite":"N(6)-Methyladenosine","F4":"179560.2529","F5":"472659.4936","F6":"2486124790"},{"Metabolite":"N,N-diacetyllegionaminic acid","F4":"514449.4636","F5":"547334.149","F6":"87455020.09"},{"Metabolite":"N-acetyl-beta-D-glucosaminylamine","F4":"252858.1867","F5":"266166.0028","F6":"117736858.9"},{"Metabolite":"N-Acetyl-DL-glutamic acid","F4":"215836.5075","F5":"11820859.12","F6":"167164.7477"},{"Metabolite":"N-Acetyl-L-serine","F4":"84400.84799","F5":"61226.27193","F6":"612287925"},{"Metabolite":"N-Acetylneuraminic acid","F4":"161432.3433","F5":"23361221.21","F6":"1646016007"},{"Metabolite":"N-Acetylneuraminic acid (2)","F4":"1879118.199","F5":"2093852.34","F6":"627501012"},{"Metabolite":"N-Nitrosoguvacoline","F4":"20080104.21","F5":"4242627.236","F6":"441887.8004"},{"Metabolite":"N-Phenylacetyl pyroglutamic acid","F4":"981608.2849","F5":"1285007.208","F6":"51591684.19"},{"Metabolite":"N-Undecanoylglycine","F4":"28544667.85","F5":"5939166.893","F6":"2531967.793"},{"Metabolite":"Ornithine","F4":"270167.6119","F5":"141887.2669","F6":"1689654082"},{"Metabolite":"Orotidine (2)","F4":"135009.7482","F5":"22218354.38","F6":"149631023.6"},{"Metabolite":"Orotidine (3)","F4":"80310.96624","F5":"37558.89033","F6":"127748209.4"},{"Metabolite":"Orotidine (4)","F4":"269513.298","F5":"571829.3628","F6":"313340.4409"},{"Metabolite":"Oxaceprol","F4":"417161.7797","F5":"516232.4547","F6":"61871295.44"},{"Metabolite":"Phosphoaspartate","F4":"316890.0048","F5":"51262673.57","F6":"746154.0255"},{"Metabolite":"Threonine","F4":"1075492.557","F5":"8038594.32","F6":"12059509396"},{"Metabolite":"Threonylserine","F4":"162882.6716","F5":"208793.4596","F6":"56726250.51"},{"Metabolite":"val-arg","F4":"228202.6458","F5":"244029.0019","F6":"11808661.78"},{"Metabolite":"β-Alanine","F4":"277906.3601","F5":"214729.5701","F6":"50809933.79"},{"Metabolite":"Υ-Aminobutyric acid (GABA)","F4":"12149052.3","F5":"149810.5237","F6":"1810321712"}],

"Metabolites":[{"Metabolite":"(1R,2S,3R,5R,6R)-8-Azabicyclo[3.2.1]octane-1,2,3,6-tetrol","Formula":"C7 H13 N O4","Molecular Weight":"175.08363","Retention times [min]":"4.582"},{"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":"281.11119","Retention times [min]":"4.964"},{"Metabolite":".alpha.-Aminoadipic acid","Formula":"C6 H11 N O4","Molecular Weight":"161.06899","Retention times [min]":"6.28"},{"Metabolite":"[Similar to: (1S)-1,5-Anhydro-1-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-D-glucitol; ΔMass: 185.0967 Da]","Formula":"C7 H6 N5 P S","Molecular Weight":"223.00892","Retention times [min]":"3.021"},{"Metabolite":"[Similar to: (1S)-1,5-Anhydro-1-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-D-glucitol; ΔMass: 186.0288 Da]","Formula":"C8 H15 Cl N2 O3","Molecular Weight":"222.07681","Retention times [min]":"3.267"},{"Metabolite":"[Similar to: (2-{[7-(2-Fluorophenyl)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]amino}-2-oxoethoxy)acetic acid; ΔMass: 106.9957 Da]","Formula":"C14 H18 N6 O4","Molecular Weight":"334.13788","Retention times [min]":"4.542"},{"Metabolite":"[Similar to: (2-{[7-(2-Fluorophenyl)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]amino}-2-oxoethoxy)acetic acid; ΔMass: 190.0220 Da]","Formula":"C8 H17 N3 O6","Molecular Weight":"251.11159","Retention times [min]":"5.408"},{"Metabolite":"[Similar to: (3β,5ξ,9ξ,18ξ)-22-Hydroxyolean-12-en-3-yl 6-deoxyhexopyranosyl-(1->2)pentopyranosyl-(1->2)hexopyranosiduronic acid; ΔMass: 746.4617 Da]","Formula":"","Molecular Weight":"150.05163","Retention times [min]":"4.35"},{"Metabolite":"[Similar to: (3β,5ξ,9ξ,18ξ)-22-Hydroxyolean-12-en-3-yl 6-deoxyhexopyranosyl-(1->2)pentopyranosyl-(1->2)hexopyranosiduronic acid; ΔMass: 752.4722 Da]","Formula":"","Molecular Weight":"144.04109","Retention times [min]":"4.323"},{"Metabolite":"[Similar to: 1-O-[(2β,3β,5ξ,9ξ,18ξ)-3-(β-D-Glucopyranuronosyloxy)-2,23-dihydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose; ΔMass: 694.3943 Da]","Formula":"","Molecular Weight":"132.0408","Retention times [min]":"4.3"},{"Metabolite":"[Similar to: 1-O-[(2β,3β,5ξ,9ξ,18ξ)-3-(β-D-Glucopyranuronosyloxy)-2,23-dihydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose; ΔMass: 711.3731 Da]","Formula":"","Molecular Weight":"115.06195","Retention times [min]":"4.405"},{"Metabolite":"[Similar to: 1-O-[(2β,3β,5ξ,9ξ,18ξ)-3-(β-D-Glucopyranuronosyloxy)-2,23-dihydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose; ΔMass: 712.4048 Da]","Formula":"","Molecular Weight":"114.03032","Retention times [min]":"4.334"},{"Metabolite":"[Similar to: 2-(Methylsulfonyl)-3-(pyrazin-2-ylamino)acrylonitrile; ΔMass: 108.0159 Da]","Formula":"","Molecular Weight":"116.02086","Retention times [min]":"2.849"},{"Metabolite":"[Similar to: 2-(Methylsulfonyl)-3-(pyrazin-2-ylamino)acrylonitrile; ΔMass: 108.0272 Da]","Formula":"","Molecular Weight":"116.00962","Retention times [min]":"7.586"},{"Metabolite":"[Similar to: 3-({[6-(Acetylamino)-3-pyridinyl]amino}carbonyl)-2-pyrazinecarboxylic acid; ΔMass: 195.1213 Da]","Formula":"","Molecular Weight":"105.95979","Retention times [min]":"5.375"},{"Metabolite":"[Similar to: 3-O-β-D-Glucopyranosylandrographolide; ΔMass: 351.1943 Da]","Formula":"","Molecular Weight":"161.06788","Retention times [min]":"4.23"},{"Metabolite":"[Similar to: 4-Benzyl-N-(3,5-dimethyl-4-isoxazolyl)tetrahydro-1(2H)-pyrazinecarboxamide; ΔMass: 156.1061 Da]","Formula":"","Molecular Weight":"158.0682","Retention times [min]":"3.441"},{"Metabolite":"[Similar to: 4-Hydroxybenzoic acid; ΔMass: -0.0100 Da]","Formula":"","Molecular Weight":"138.04168","Retention times [min]":"3.235"},{"Metabolite":"[Similar to: 4-Hydroxybenzoic acid; ΔMass: -0.0464 Da]","Formula":"","Molecular Weight":"138.07814","Retention times [min]":"3.181"},{"Metabolite":"[Similar to: 5-Methyltetrahydrofolic acid; ΔMass: 329.2210 Da]","Formula":"","Molecular Weight":"129.96563","Retention times [min]":"4.772"},{"Metabolite":"[Similar to: 9-Nitrooleate; ΔMass: 202.1946 Da]","Formula":"","Molecular Weight":"125.04641","Retention times [min]":"2.777"},{"Metabolite":"[Similar to: Acetylarginine; ΔMass: -305.7956 Da]","Formula":"C9 H15 N6 O6 P5 S2","Molecular Weight":"521.91786","Retention times [min]":"5.749"},{"Metabolite":"[Similar to: Argininosuccinic acid; ΔMass: 157.0863 Da]","Formula":"","Molecular Weight":"133.03633","Retention times [min]":"5.549"},{"Metabolite":"[Similar to: Argininosuccinic acid; ΔMass: 80.1812 Da]","Formula":"C H3 Cl O10","Molecular Weight":"209.9414","Retention times [min]":"5.508"},{"Metabolite":"[Similar to: Argininosuccinic acid; ΔMass: 80.2706 Da]","Formula":"","Molecular Weight":"209.85205","Retention times [min]":"5.377"},{"Metabolite":"[Similar to: Colistin; ΔMass: 804.8467 Da]","Formula":"C4 H6 N2 O9 P4","Molecular Weight":"349.90324","Retention times [min]":"4.623"},{"Metabolite":"[Similar to: D-(-)-Glutamine; ΔMass: -0.8868 Da]","Formula":"C3 H4 N P3","Molecular Weight":"146.95592","Retention times [min]":"5.164"},{"Metabolite":"[Similar to: D-(-)-Glutamine; ΔMass: -141.0403 Da]","Formula":"C7 H13 N9 O4","Molecular Weight":"287.10945","Retention times [min]":"5.131"},{"Metabolite":"[Similar to: D-(-)-Glutamine; ΔMass: -156.0422 Da]","Formula":"C7 H15 N10 O2 P","Molecular Weight":"302.11138","Retention times [min]":"5.181"},{"Metabolite":"[Similar to: D-(-)-Glutamine; ΔMass: -161.0149 Da]","Formula":"C11 H13 N7 O2 S","Molecular Weight":"307.08406","Retention times [min]":"5.912"},{"Metabolite":"[Similar to: D-(-)-Glutamine; ΔMass: -162.0530 Da]","Formula":"C12 H16 N6 O4","Molecular Weight":"308.1221","Retention times [min]":"5.726"},{"Metabolite":"[Similar to: D-(-)-Glutamine; ΔMass: -168.0513 Da]","Formula":"C6 H19 N8 O5 P","Molecular Weight":"314.12046","Retention times [min]":"5.246"},{"Metabolite":"[Similar to: D-(-)-Glutamine; ΔMass: -168.8110 Da]","Formula":"C3 H2 Cl N5 O3 P4","Molecular Weight":"314.88011","Retention times [min]":"5.158"},{"Metabolite":"[Similar to: D-(-)-Glutamine; ΔMass: -169.0353 Da]","Formula":"C8 H23 N5 O2 P2 S","Molecular Weight":"315.10446","Retention times [min]":"5.422"},{"Metabolite":"[Similar to: DL-Arginine; ΔMass: -173.9140 Da]","Formula":"C9 H15 N6 O P3 S","Molecular Weight":"348.02571","Retention times [min]":"5.665"},{"Metabolite":"[Similar to: DL-Dihydroorotic acid; ΔMass: 0.9487 Da]","Formula":"","Molecular Weight":"157.08404","Retention times [min]":"5.397"},{"Metabolite":"[Similar to: Ethyl 4-[2-(2,4-dinitrophenyl)hydrazono]piperidine-1-carboxylate; ΔMass: 213.1625 Da]","Formula":"C2 H5 O P3","Molecular Weight":"137.95542","Retention times [min]":"2.657"},{"Metabolite":"[Similar to: FMOC-L-α-alanine; ΔMass: -191.0859 Da]","Formula":"C19 H30 N6 O10","Molecular Weight":"502.20168","Retention times [min]":"4.14"},{"Metabolite":"[Similar to: Guanidinosuccinic acid; ΔMass: -158.9411 Da]","Formula":"C5 H13 N4 O7 P3","Molecular Weight":"334.00041","Retention times [min]":"5.217"},{"Metabolite":"[Similar to: L-Aspartic acid; ΔMass: 0.9489 Da]","Formula":"","Molecular Weight":"132.08865","Retention times [min]":"5.109"},{"Metabolite":"[Similar to: L-Aspartic acid; ΔMass: -0.9828 Da]","Formula":"","Molecular Weight":"134.02027","Retention times [min]":"7.576"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -0.9190 Da]","Formula":"","Molecular Weight":"147.97218","Retention times [min]":"6.108"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -147.0533 Da]","Formula":"C11 H14 N6 O4","Molecular Weight":"294.10643","Retention times [min]":"5.698"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -162.9859 Da]","Formula":"C7 H10 N4 O10","Molecular Weight":"310.03908","Retention times [min]":"7.574"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -169.0354 Da]","Formula":"C8 H12 N8 O6","Molecular Weight":"316.08855","Retention times [min]":"5.653"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -174.1117 Da]","Formula":"C11 H23 N5 O6","Molecular Weight":"321.1649","Retention times [min]":"5.523"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -185.0090 Da]","Formula":"C9 H13 N6 O6 P","Molecular Weight":"332.06221","Retention times [min]":"5.662"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -191.0172 Da]","Formula":"C13 H16 N4 O3 P2","Molecular Weight":"338.07034","Retention times [min]":"5.719"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -347.2398 Da]","Formula":"C17 H38 N10 O7","Molecular Weight":"494.293","Retention times [min]":"5.33"},{"Metabolite":"[Similar to: L-Glutamic acid; ΔMass: -348.2240 Da]","Formula":"C17 H37 N9 O8","Molecular Weight":"495.27714","Retention times [min]":"5.505"},{"Metabolite":"[Similar to: L-Histidinol; ΔMass: 17.0278 Da]","Formula":"","Molecular Weight":"124.06238","Retention times [min]":"3.354"},{"Metabolite":"[Similar to: Lincomycin; ΔMass: 286.1724 Da]","Formula":"","Molecular Weight":"120.0414","Retention times [min]":"4.319"},{"Metabolite":"[Similar to: Microcystin RR; ΔMass: 907.5404 Da]","Formula":"","Molecular Weight":"130.02539","Retention times [min]":"5.618"},{"Metabolite":"[Similar to: N-(4,6-Dimethyl-2-pyrimidinyl)-4-({[2-(trifluoromethyl)anilino]carbonyl}amino)benzenesulfonamide; ΔMass: 339.0667 Da]","Formula":"","Molecular Weight":"126.04159","Retention times [min]":"5.275"},{"Metabolite":"[Similar to: N-(4,6-Dimethyl-2-pyrimidinyl)-4-({[2-(trifluoromethyl)anilino]carbonyl}amino)benzenesulfonamide; ΔMass: 359.0852 Da]","Formula":"","Molecular Weight":"106.02308","Retention times [min]":"3.454"},{"Metabolite":"[Similar to: N-{2-[(4-Chlorobenzyl)thio]ethyl}-2-furamide; ΔMass: 56.2014 Da]","Formula":"","Molecular Weight":"238.84196","Retention times [min]":"5.247"},{"Metabolite":"[Similar to: N4-(2,1,3-Benzoxadiazol-5-yl)morpholine-4-carboxamide; ΔMass: 131.0498 Da]","Formula":"","Molecular Weight":"117.04116","Retention times [min]":"3.727"},{"Metabolite":"[Similar to: N4-(2,1,3-Benzoxadiazol-5-yl)morpholine-4-carboxamide; ΔMass: 132.0813 Da]","Formula":"","Molecular Weight":"116.00962","Retention times [min]":"4.95"},{"Metabolite":"[Similar to: N4-(2,1,3-Benzoxadiazol-5-yl)morpholine-4-carboxamide; ΔMass: 132.0813 Da] (2)","Formula":"","Molecular Weight":"116.0096","Retention times [min]":"4.776"},{"Metabolite":"[Similar to: N4-Acetylcytidine; ΔMass: 127.0280 Da]","Formula":"","Molecular Weight":"158.0681","Retention times [min]":"3.751"},{"Metabolite":"[Similar to: N4-Acetylcytidine; ΔMass: 175.0494 Da]","Formula":"","Molecular Weight":"110.04665","Retention times [min]":"3.442"},{"Metabolite":"[Similar to: N-Acetyl-1-aspartylglutamic acid; ΔMass: 12.9949 Da]","Formula":"C12 H13 N5 O4","Molecular Weight":"291.09577","Retention times [min]":"6.18"},{"Metabolite":"[Similar to: N-Acetyl-1-aspartylglutamic acid; ΔMass: 12.9949 Da] (2)","Formula":"C12 H13 N5 O4","Molecular Weight":"291.09575","Retention times [min]":"6.405"},{"Metabolite":"[Similar to: N-Acetyl-1-aspartylglutamic acid; ΔMass: 12.9951 Da]","Formula":"C12 H13 N5 O4","Molecular Weight":"291.09559","Retention times [min]":"5.711"},{"Metabolite":"[Similar to: N-Acetyl-L-alanyl-L-alanyl-L-alanine; ΔMass: 111.2107 Da]","Formula":"","Molecular Weight":"161.92175","Retention times [min]":"5.38"},{"Metabolite":"[Similar to: NAT19-353652_NEG; ΔMass: 209.1544 Da]","Formula":"","Molecular Weight":"120.04069","Retention times [min]":"4.335"},{"Metabolite":"[Similar to: NAT19-353652_NEG; ΔMass: 227.1646 Da]","Formula":"","Molecular Weight":"102.03049","Retention times [min]":"4.344"},{"Metabolite":"[Similar to: Niflumic acid; ΔMass: -83.0869 Da]","Formula":"","Molecular Weight":"365.14851","Retention times [min]":"3.859"},{"Metabolite":"[Similar to: Niflumic acid; ΔMass: -84.0833 Da]","Formula":"C16 H27 Cl O7","Molecular Weight":"366.14491","Retention times [min]":"3.854"},{"Metabolite":"[Similar to: N-Methyl-D-aspartic acid (NMDA); ΔMass: -522.3354 Da]","Formula":"C22 H55 N9 O14","Molecular Weight":"669.38852","Retention times [min]":"5.497"},{"Metabolite":"[Similar to: N-Phenylacetylglutamine; ΔMass: -23.7500 Da]","Formula":"C3 H2 Cl2 N4 P4","Molecular Weight":"287.86104","Retention times [min]":"5.185"},{"Metabolite":"[Similar to: N-Phenylacetylglutamine; ΔMass: 50.0549 Da]","Formula":"C4 H6 N8 O3","Molecular Weight":"214.05607","Retention times [min]":"5.228"},{"Metabolite":"[Similar to: N-Phenylacetylglutamine; ΔMass: 50.2648 Da]","Formula":"","Molecular Weight":"213.84617","Retention times [min]":"5.373"},{"Metabolite":"[Similar to: S-Methyl-L-thiocitrulline; ΔMass: 47.0567 Da]","Formula":"C7 H11 P S","Molecular Weight":"158.03178","Retention times [min]":"5.715"},{"Metabolite":"[Similar to: Testosterone sulfate; ΔMass: 130.0495 Da]","Formula":"C8 H18 N2 O6","Molecular Weight":"238.11629","Retention times [min]":"5.012"},{"Metabolite":"[Similar to: Threonine; ΔMass: -140.9466 Da]","Formula":"C5 H5 N6 O5 P","Molecular Weight":"260.00482","Retention times [min]":"4.968"},{"Metabolite":"[Similar to: Threonine; ΔMass: -141.0403 Da]","Formula":"C6 H12 N8 O4","Molecular Weight":"260.09851","Retention times [min]":"4.98"},{"Metabolite":"[Similar to: Threonine; ΔMass: -157.0143 Da]","Formula":"C9 H8 N8 O3","Molecular Weight":"276.07258","Retention times [min]":"4.973"},{"Metabolite":"[Similar to: Threonine; ΔMass: -162.8575 Da]","Formula":"C6 H6 O5 P4","Molecular Weight":"281.91575","Retention times [min]":"5.054"},{"Metabolite":"[Similar to: Threonine; ΔMass: -162.9285 Da]","Formula":"C4 H8 N6 O3 P2 S","Molecular Weight":"281.98679","Retention times [min]":"5.063"},{"Metabolite":"[Similar to: Threonine; ΔMass: -308.6362 Da]","Formula":"C2 H2 Cl2 O3 P4 S5","Molecular Weight":"427.69446","Retention times [min]":"5.199"},{"Metabolite":"[Similar to: Threonine; ΔMass: -314.8063 Da]","Formula":"C5 H3 Cl N6 O8 P4","Molecular Weight":"433.86453","Retention times [min]":"5.067"},{"Metabolite":"[Similar to: Threonine; ΔMass: -320.1220 Da]","Formula":"C13 H31 N9 O2 P2 S","Molecular Weight":"439.18022","Retention times [min]":"4.869"},{"Metabolite":"[Similar to: Threonine; ΔMass: -334.8719 Da]","Formula":"C10 H9 N4 O9 P3 S","Molecular Weight":"453.93019","Retention times [min]":"4.829"},{"Metabolite":"[Similar to: Threonine; ΔMass: -67.9866 Da]","Formula":"C3 H5 N7 O3","Molecular Weight":"187.04488","Retention times [min]":"4.955"},{"Metabolite":"[Similar to: Threonine; ΔMass: -84.8407 Da]","Formula":"C2 H5 Cl O P4","Molecular Weight":"203.89894","Retention times [min]":"5.189"},{"Metabolite":"[Similar to: Trigoneoside Xb; ΔMass: 758.4463 Da]","Formula":"","Molecular Weight":"162.05179","Retention times [min]":"4.322"},{"Metabolite":"[Similar to: Tyrosylalanine; ΔMass: -56.0112 Da]","Formula":"C12 H16 N6 O4","Molecular Weight":"308.12218","Retention times [min]":"5.463"},{"Metabolite":"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine","Formula":"C9 H14 N2 O4","Molecular Weight":"214.09496","Retention times [min]":"4.167"},{"Metabolite":"1-[(3-Carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose","Formula":"C10 H19 N O7","Molecular Weight":"265.11616","Retention times [min]":"4.986"},{"Metabolite":"1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol","Formula":"C7 H16 N4 O4","Molecular Weight":"220.11669","Retention times [min]":"5.383"},{"Metabolite":"2,3,4,5,6,7-Hexahydroxyheptanoic acid","Formula":"C7 H14 O8","Molecular Weight":"226.06857","Retention times [min]":"4.319"},{"Metabolite":"2-Acetamido-2-deoxy-3-O-(6-deoxy-alpha-L-galactopyranosyl)-D-glucose","Formula":"C14 H25 N O10","Molecular Weight":"367.1479","Retention times [min]":"3.861"},{"Metabolite":"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid","Formula":"C7 H13 N O5","Molecular Weight":"191.07941","Retention times [min]":"4.231"},{"Metabolite":"2'-deamino-2'-hydroxy-6'-dehydroparomamine","Formula":"C12 H22 N2 O8","Molecular Weight":"322.13773","Retention times [min]":"3.911"},{"Metabolite":"2'-deamino-2'-hydroxy-6'-dehydroparomamine (2)","Formula":"C12 H22 N2 O8","Molecular Weight":"322.13787","Retention times [min]":"6.267"},{"Metabolite":"2'-deoxymugineic acid","Formula":"C12 H20 N2 O7","Molecular Weight":"304.12741","Retention times [min]":"4.182"},{"Metabolite":"3-(3,4-dihydroxyphenyl)lactamide","Formula":"C9 H11 N O4","Molecular Weight":"197.06825","Retention times [min]":"2.784"},{"Metabolite":"4,4'-Dihydroxydiphenylsulfone","Formula":"C12 H10 O4 S","Molecular Weight":"250.03002","Retention times [min]":"2.517"},{"Metabolite":"4-Hydroxyprolylalanine","Formula":"C8 H14 N2 O4","Molecular Weight":"202.09476","Retention times [min]":"3.371"},{"Metabolite":"4-O-Acetyl-N-acetylmannosamine","Formula":"C10 H17 N O7","Molecular Weight":"263.10052","Retention times [min]":"4.221"},{"Metabolite":"4-Oxoproline","Formula":"C5 H7 N O3","Molecular Weight":"129.04134","Retention times [min]":"5.263"},{"Metabolite":"6-(alpha-D-glucosaminyl)-1D-myo-inositol","Formula":"C12 H23 N O10","Molecular Weight":"341.13239","Retention times [min]":"4.703"},{"Metabolite":"7,8-dihydroneopterin 3'-phosphate","Formula":"C9 H14 N5 O7 P","Molecular Weight":"335.06206","Retention times [min]":"4.354"},{"Metabolite":"Adenosine","Formula":"C10 H13 N5 O4","Molecular Weight":"267.09566","Retention times [min]":"5.946"},{"Metabolite":"ALA-GLU","Formula":"C8 H14 N2 O5","Molecular Weight":"218.08989","Retention times [min]":"4.884"},{"Metabolite":"ALA-GLU (2)","Formula":"C8 H14 N2 O5","Molecular Weight":"218.08987","Retention times [min]":"5.815"},{"Metabolite":"Alanylclavam","Formula":"C8 H12 N2 O4","Molecular Weight":"200.0791","Retention times [min]":"4.861"},{"Metabolite":"Alanylthreonine","Formula":"C7 H14 N2 O4","Molecular Weight":"190.09467","Retention times [min]":"3.822"},{"Metabolite":"ALA-PRO","Formula":"C8 H14 N2 O3","Molecular Weight":"186.09984","Retention times [min]":"3.274"},{"Metabolite":"ALA-PRO (2)","Formula":"C8 H14 N2 O3","Molecular Weight":"186.09999","Retention times [min]":"3.391"},{"Metabolite":"Asparagine","Formula":"C4 H8 N2 O3","Molecular Weight":"132.05225","Retention times [min]":"5.723"},{"Metabolite":"Azelaic acid","Formula":"C9 H16 O4","Molecular Weight":"188.10418","Retention times [min]":"2.567"},{"Metabolite":"beta-D-hamamelose","Formula":"C6 H12 O6","Molecular Weight":"180.06292","Retention times [min]":"4.354"},{"Metabolite":"Citric acid","Formula":"C6 H8 O7","Molecular Weight":"192.02626","Retention times [min]":"5.739"},{"Metabolite":"D-(-)-Glutamine","Formula":"C5 H10 N2 O3","Molecular Weight":"146.06802","Retention times [min]":"5.266"},{"Metabolite":"D-(-)-Glutamine (2)","Formula":"C5 H10 N2 O3","Molecular Weight":"146.06926","Retention times [min]":"5.271"},{"Metabolite":"D-Glucono-delta-lactone","Formula":"C6 H10 O6","Molecular Weight":"178.04712","Retention times [min]":"4.378"},{"Metabolite":"DL-Arginine","Formula":"C6 H14 N4 O2","Molecular Weight":"174.11079","Retention times [min]":"5.386"},{"Metabolite":"DL-Arginine (2)","Formula":"C6 H14 N4 O2","Molecular Weight":"174.11081","Retention times [min]":"5.159"},{"Metabolite":"entecavir","Formula":"C12 H15 N5 O3","Molecular Weight":"277.11616","Retention times [min]":"4.945"},{"Metabolite":"Fenson","Formula":"C12 H9 Cl O3 S","Molecular Weight":"267.99634","Retention times [min]":"2.447"},{"Metabolite":"Galactosamine","Formula":"C6 H13 N O5","Molecular Weight":"179.07859","Retention times [min]":"3.809"},{"Metabolite":"Glucosamine","Formula":"C6 H13 N O5","Molecular Weight":"179.07883","Retention times [min]":"6.272"},{"Metabolite":"Glucosamine (2)","Formula":"C6 H13 N O5","Molecular Weight":"179.07861","Retention times [min]":"6.445"},{"Metabolite":"Glu-Gly","Formula":"C7 H12 N2 O5","Molecular Weight":"204.07409","Retention times [min]":"4.214"},{"Metabolite":"glu-pro","Formula":"C10 H16 N2 O5","Molecular Weight":"244.10583","Retention times [min]":"3.354"},{"Metabolite":"Glycylglutamine","Formula":"C7 H13 N3 O4","Molecular Weight":"203.09006","Retention times [min]":"3.852"},{"Metabolite":"Gly-l-pro","Formula":"C7 H12 N2 O3","Molecular Weight":"172.08396","Retention times [min]":"3.35"},{"Metabolite":"HEPES","Formula":"C8 H18 N2 O4 S","Molecular Weight":"238.09858","Retention times [min]":"4.678"},{"Metabolite":"Hexitol","Formula":"C6 H14 O6","Molecular Weight":"182.07831","Retention times [min]":"4.258"},{"Metabolite":"L-Aspartic acid","Formula":"C4 H7 N O4","Molecular Weight":"133.03631","Retention times [min]":"7.582"},{"Metabolite":"L-Aspartic acid (2)","Formula":"C4 H7 N O4","Molecular Weight":"133.0363","Retention times [min]":"5.058"},{"Metabolite":"L-Glutamic acid","Formula":"C5 H9 N O4","Molecular Weight":"147.05202","Retention times [min]":"5.608"},{"Metabolite":"L-Glutamic acid (2)","Formula":"C5 H9 N O4","Molecular Weight":"147.05208","Retention times [min]":"6.347"},{"Metabolite":"L-Theanine","Formula":"C7 H14 N2 O3","Molecular Weight":"174.09964","Retention times [min]":"3.778"},{"Metabolite":"Lysylvaline","Formula":"C11 H23 N3 O3","Molecular Weight":"245.17383","Retention times [min]":"3.823"},{"Metabolite":"MFCD01664827","Formula":"C5 H8 N2 O5","Molecular Weight":"176.04252","Retention times [min]":"5.567"},{"Metabolite":"MFCD01664827 (2)","Formula":"C5 H8 N2 O5","Molecular Weight":"176.0425","Retention times [min]":"5.06"},{"Metabolite":"muramic acid","Formula":"C9 H17 N O7","Molecular Weight":"251.1004","Retention times [min]":"4.239"},{"Metabolite":"muramic acid (2)","Formula":"C9 H17 N O7","Molecular Weight":"251.10054","Retention times [min]":"4.019"},{"Metabolite":"muramic acid (3)","Formula":"C9 H17 N O7","Molecular Weight":"251.1006","Retention times [min]":"6.264"},{"Metabolite":"N(2)-succinyl-L-ornithine","Formula":"C9 H16 N2 O5","Molecular Weight":"232.1057","Retention times [min]":"3.368"},{"Metabolite":"N-(4-Amino-1-carboxybutyl)glutamic acid","Formula":"C10 H18 N2 O6","Molecular Weight":"262.11659","Retention times [min]":"3.711"},{"Metabolite":"N(6)-Methyladenosine","Formula":"C11 H15 N5 O4","Molecular Weight":"281.11119","Retention times [min]":"5.191"},{"Metabolite":"N,N-diacetyllegionaminic acid","Formula":"C13 H22 N2 O8","Molecular Weight":"334.13802","Retention times [min]":"3.744"},{"Metabolite":"N-acetyl-beta-D-glucosaminylamine","Formula":"C8 H16 N2 O5","Molecular Weight":"220.10561","Retention times [min]":"3.914"},{"Metabolite":"N-Acetyl-DL-glutamic acid","Formula":"C7 H11 N O5","Molecular Weight":"189.06301","Retention times [min]":"3.885"},{"Metabolite":"N-Acetyl-L-serine","Formula":"C5 H9 N O4","Molecular Weight":"147.05327","Retention times [min]":"5.612"},{"Metabolite":"N-Acetylneuraminic acid","Formula":"C11 H19 N O9","Molecular Weight":"309.10625","Retention times [min]":"4.362"},{"Metabolite":"N-Acetylneuraminic acid (2)","Formula":"C11 H19 N O9","Molecular Weight":"309.1064","Retention times [min]":"6.741"},{"Metabolite":"N-Nitrosoguvacoline","Formula":"C7 H10 N2 O3","Molecular Weight":"170.06829","Retention times [min]":"3.12"},{"Metabolite":"N-Phenylacetyl pyroglutamic acid","Formula":"C14 H15 N O3","Molecular Weight":"245.10574","Retention times [min]":"5.05"},{"Metabolite":"N-Undecanoylglycine","Formula":"C13 H25 N O3","Molecular Weight":"243.18341","Retention times [min]":"2.5"},{"Metabolite":"Ornithine","Formula":"C5 H12 N2 O2","Molecular Weight":"132.08862","Retention times [min]":"5.386"},{"Metabolite":"Orotidine (2)","Formula":"C10 H12 N2 O8","Molecular Weight":"288.05976","Retention times [min]":"10.097"},{"Metabolite":"Orotidine (3)","Formula":"C10 H12 N2 O8","Molecular Weight":"288.05719","Retention times [min]":"7.578"},{"Metabolite":"Orotidine (4)","Formula":"C10 H12 N2 O8","Molecular Weight":"288.05961","Retention times [min]":"8.935"},{"Metabolite":"Oxaceprol","Formula":"C7 H11 N O4","Molecular Weight":"173.06815","Retention times [min]":"4.237"},{"Metabolite":"Phosphoaspartate","Formula":"C4 H8 N O7 P","Molecular Weight":"213.00354","Retention times [min]":"4.358"},{"Metabolite":"Threonine","Formula":"C4 H9 N O3","Molecular Weight":"119.05694","Retention times [min]":"5.032"},{"Metabolite":"Threonylserine","Formula":"C7 H14 N2 O5","Molecular Weight":"206.08972","Retention times [min]":"4.249"},{"Metabolite":"val-arg","Formula":"C11 H23 N5 O3","Molecular Weight":"273.18032","Retention times [min]":"3.802"},{"Metabolite":"β-Alanine","Formula":"C3 H7 N O2","Molecular Weight":"89.04621","Retention times [min]":"7.585"},{"Metabolite":"Υ-Aminobutyric acid (GABA)","Formula":"C4 H9 N O2","Molecular Weight":"103.06185","Retention times [min]":"5.605"}]
}

}