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Analysis: HILIC POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1H-Indole-3-acetamide1H-Indole-3-acetamideME253295---175.0866
3-Hydroxyanthranilic acid3-Hydroxyanthranilic acidME253280---154.0498
4-Guanidinobutanoic acid4-Guanidinobutanoic acidME253274---146.0924
4-Pyridoxic acid4-Pyridoxic acidME253303---184.0606
5-Hydroxyindoleacetic acid5-Hydroxyindoleacetic acidME253306---192.0655
5-Hydroxy-L-tryptophan5-Hydroxy-tryptophanME253315---221.092
AcetylcarnitineCAR 2:0ME253310---204.123
AcetylcysteineN-AcetylcysteineME253287---164.0376
Acetylleucine-ME253294---174.1125
AcetylputrescineN-AcetylputrescineME253266---131.1179
AcetylserotoninN-AcetylserotoninME253313---219.1123
Acetyphenylalanine-ME253311---208.0968
AllantoinAllantoinME253282---159.0518
Alpha-acetyllysineN(2)-AcetyllysineME253304---189.1233
Aminoadipic acidAminoadipic acidME253284---162.0758
Aspartic acidAspartic acidME253329---134.0448
BenzylamineBenzylamineME253257---108.0808
BilirubinBilirubinME253324---585.2693
CadaverineCadaverineME253255---103.123
CaffeineCaffeineME253308---195.0877
CarnitineCarnitineME253285---162.1125
CinnamaldehydeCinnamaldehydeME253268---133.0648
CortisolCortisolME253322---363.2164
CreatineCreatineME253267---132.0767
CreatinineCreatinineME253333---114.0662
CystathionineCystathionineME253316---223.0746
CytidineCytidineME253319---244.093
CytosineCytosineME253332---112.0505
DihydroxyacetophenoneDihydroxyacetophenoneME253279---153.0546
DodecanoylcarnitineCAR 12:0ME253321---344.2789
Ferulic acidtrans-Ferulic acidME253307---195.0652
Glutamic acidGlutamic acidME253326---148.0604
GlutamineGlutamineME253275---147.0764
Glycocholic acidGlycocholic acidME253323---466.3151
Guanidinosuccinic acidGuanidinosuccinic acidME253297---176.0665
Guanidoacetic acidGuanidoacetic acidME253259---118.0611
GuanineGuanineME253278---152.0567
Hippuric acidHippuric acidME253301---180.0655
HistamineHistamineME253258---112.0869
HistidineHistidineME253281---156.0767
HomocysteineHomocysteineME253269---136.0427
HomocystineHomocystineME253320---269.0618
HypotaurineHypotaurineME253331---110.027
HypoxanthineHypoxanthineME253270---137.0458
Imidazoleacetic acidImidazoleacetic acidME253264---127.0502
IndoleIndoleME253260---118.0651
Indoleacetic acidIndoleacetic acidME253298---176.0706
KynurenineKynurenineME253312---209.092
LysineLysineME253276---147.1128
MelatoninMelatoninME253318---233.1283
MethionineMethionineME253277---150.0586
MethoxytyramineMethoxytyramineME253290---168.1019
MethylcytosineMethylcytosineME253262---126.0662
MethylhistamineMethylhistamineME253263---126.1026
MethylhistidineMethylhistidineME253292---170.0924
Methyl jasmonateMethyl jasmonateME253317---225.1484
MethyltryptamineN-MethyltryptamineME253296---175.123
N6N6N6-Trimethyl-L-lysineN-6-TrimethyllysineME253305---189.1598
NicotineNicotineME253286---163.123
OrnithineOrnithineME253328---133.0972
Pantothenic acidPantothenic acidME253314---220.1181
Phenylacetic acidPhenylacetic acidME253271---137.0598
PhenylethylaminePhenylethylamineME253261---122.0964
Phenylpyruvic acidPhenylpyruvic acidME253288---165.0547
Pipecolic acidPipecolic acidME253327---130.0863
Quinaldic acidQuinaldic acidME253293---174.055
QuinolineQuinolineME253265---130.0652
RhamnoseRhamnoseME253289---165.0762
S-Carboxymethyl-L-cysteineS-Carboxymethyl-cysteineME253300---180.0326
SerineSerineME253256---106.0499
SerotoninSerotoninME253299---177.1023
StachyoseStachyoseME253325---667.2267
TaurineTaurineME253334---126.022
TrigonellineTrigonellineME253272---138.055
TryptamineTryptamineME253283---161.1073
TryptophanTryptophanME253330---205.0971
TryptophanamideTryptophanamideME253309---204.1132
TyrosineTyrosineME253302---182.0809
Uric acidUric acidME253291---169.0356
Urocanic acidUrocanic acidME253273---139.0502


Analysis: Reversed phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
3-(2-Hydroxyphenyl)propanoic acid3-(2-Hydroxyphenyl)propanoic acidME253366---165.0558
34-Dihydroxymandelic acid-ME253383---183.0299
3-Hydroxyanthranilic acid3-Hydroxyanthranilic acidME253355---152.0354
3-Hydroxymethylglutaric acid3-Hydroxymethylglutaric acidME253363---161.0456
3-Methoxytyrosine3-MethoxytyrosineME253394---210.0773
4-Acetamidobutanoic acid4-Acetamidobutanoic acidME253347---144.0667
5-Hydroxyindoleacetic acid5-Hydroxyindoleacetic acidME253387---190.0511
6-Hydroxynicotinic acid6-Hydroxynicotinic acidME253345---138.0197
6-Methylmercaptopurine6-MethylthiopurineME253365---165.0228
Acetylaspartic acidN-Acetylaspartic acidME253376---174.0407
AcetylglycineN-AcetylglycineME253340---116.0353
Acetylleucine-ME253372---172.098
Acetylneuraminic acid-ME253404---308.0984
Aconitic acidcis-Aconitic acidME253373---173.0092
Aminoadipic acidAminoadipic acidME253361---160.0616
Arachidic acidArachidic acidME253405---311.2956
Aspartic acidAspartic acidME253343---132.0303
Caffeic acidCaffeic acidME253381---179.0351
Caprylic acidCaprylic acidME253346---143.1078
Citramalic acidCitramalic acidME253352---147.03
CortisolCortisolME253408---361.2027
CreatinineCreatinineME253339---112.0516
Cyclic AMP3',5' cyclic AMPME253407---328.0446
CystineCystineME253397---239.0166
Diaminopimelic acidDiaminopimelic acidME253386---189.0883
Docosahexaenoic acidDocosahexaenoic acidME253406---327.2331
DopamineDopamineME253356---152.0718
FormylmethionineN-FormylmethionineME253378---176.0388
Gamma-Linolenic acidgamma-Linolenic acidME253401---277.2173
Gluconic acidGluconic acidME253390---195.051
Glutamic acidGlutamic acidME253351---146.0459
GlutamineGlutamineME253349---145.0619
Glyceric acidGlyceric acidME253337---105.0193
Glycerophosphoric acidsn-Glycero-3-phosphateME253371---171.0066
Glycocholic acidGlycocholic acidME253410---464.3018
Guanidinosuccinic acidGuanidinosuccinic acidME253377---174.0521
GulonolactoneL-GulonolactoneME253379---177.0405
Heptadecanoic acidMargaric acidME253400---269.2485
Hippuric acidHippuric acidME253380---178.051
HistidineHistidineME253357---154.0623
Homogentisic acidHomogentisic acidME253369---167.035
Imidazoleacetic acidImidazoleacetic acidME253341---125.0356
IndoleacetaldehydeIndoleacetaldehydeME253358---158.0612
Kynurenic acidKynurenic acidME253385---188.0354
LysineLysineME253350---145.0983
Mevalonic acidMevalonic acidME253353---147.0664
N-Acetyl-L-phenylalanineN-AcetylphenylalanineME253393---206.0822
N-Alpha-acetyllysineN(2)-AcetyllysineME253384---187.1089
Oxalic acidOxalic acidME253335---88.988
Oxoadipic acidOxoadipic acidME253359---159.03
Oxoglutaric acid2-Oxoglutaric acidME253348---145.0143
Palmitic acidPalmitic acidME253399---255.2329
Pantothenic acidPantothenic acidME253395---218.1035
Phenylacetic acidPhenylacetic acidME253344---135.0452
PhenylalaninePhenylalanineME253364---164.0718
Pimelic acidPimelic acidME253360---159.0663
PyridoxalPyridoxalME253367---166.051
PyridoxinePyridoxineME253370---168.0664
Quinic acidQuinic acidME253388---191.0558
Retinoic acidRetinoic acidME253403---299.2011
Ribose 5-phosphateRibose 5-phosphateME253396---229.012
SerineSerineME253336---104.0352
Shikimic acidShikimic acidME253374---173.0456
Stearic acidStearic acidME253402---283.2641
Suberic acidSuberic acidME253375---173.082
TetrahydrocortisolTetrahydrocortisolME253409---365.2336
trans-Ferulic acidtrans-Ferulic acidME253389---193.0507
TryptophanTryptophanME253392---203.0827
TryptophanolTryptophanolME253362---160.0769
TyrosineTyrosineME253382---180.0667
UracilUracilME253338---111.02
Ureidopropionic acidUreidopropionic acidME253342---131.0462
Uric acidUric acidME253368---167.0211
UridineUridineME253398---243.0622
Vanillylmandelic acidVanillylmandelic acidME253391---197.0454
XanthineXanthineME253354---151.0262


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