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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-acetamideME442374---175.0866
25-Hydroxycholesterol25-HydroxycholesterolME442404---403.3581
2-Hydroxypyridine2-HydroxypyridineME442339---96.0445
2-Ketobutyric acid3-Methyl pyruvic acidME442340---103.0392
3-Hydroxyanthranilic acid3-Hydroxyanthranilic acidME442363---154.0498
3-Methoxytyramine3-MethoxytyramineME442369---168.1019
5-Hydroxyindoleacetic acid5-Hydroxyindoleacetic acidME442382---192.0655
AcetylcarnitineCAR 2:0ME442384---204.123
AdenineAdenineME442355---136.0618
All-trans-retinoic acidRetinoic acidME442399---301.2169
AnilineAnilineME442338---94.0652
Aspartic acidAspartic acidME442354---134.0448
Benzoic acidBenzoic acidME442350---123.0441
BenzylamineBenzylamineME442342---108.0809
BilirubinBilirubinME442407---585.2701
BiliverdinBiliverdinME442406---583.2551
CaffeineCaffeineME442383---195.0876
CarnitineCarnitineME442365---162.1125
CitrullineCitrullineME442376---176.103
Cortexolone11-DeoxycortisolME442402---347.2217
CortisolCortisolME442403---363.2162
CreatineCreatineME442353---132.0767
CreatinineCreatinineME442345---114.0663
CystathionineCystathionineME442390---223.0748
CystineCystineME442393---241.0312
CytosineCytosineME442343---112.0506
DethiobiotinDethiobiotinME442388---215.139
DihydrouracilDihydrouracilME442346---115.0503
DodecanoylcarnitineCAR 12:0ME442401---344.2795
Gamma-Linolenic acidgamma-Linolenic acidME442396---279.2319
Glutamic acidGlutamic acidME442360---148.0604
GlutamineGlutamineME442359---147.0764
Glycocholic acidGlycocholic acidME442405---466.3163
Guanidoacetic acidGuanidoacetic acidME442347---118.0612
Hippuric acidHippuric acidME442378---180.0654
HypoxanthineHypoxanthineME442356---137.0458
IndoleIndoleME442348---118.0652
Indole-3-methyl acetateIndole-3-methyl acetateME442381---190.0862
IndoleacetaldehydeIndoleacetaldehydeME442364---160.0758
Indoleacetic acidIndoleacetic acidME442375---176.0706
InosineInosineME442395---269.0882
KynurenineKynurenineME442387---209.092
Linoleic acidLinoleic acidME442397---281.2475
LipoamideLipoamideME442386---206.0666
MelatoninMelatoninME442392---233.1284
MethionineMethionineME442361---150.0583
Methyl jasmonateMethyl jasmonateME442391---225.1484
N-AcetylasparagineN-AcetylasparagineME442373---175.0713
N-AcetylleucineN-AcetylleucineME442372---174.1124
NiacinamideNiacinamideME442351---123.0553
Oleic acidOleic acidME442398---283.2631
Palmitoleic acidPalmitoleic acidME442394---255.2318
Pantothenic acidPantothenic acidME442389---220.1179
Phenylacetic acidPhenylacetic acidME442357---137.0598
PhenylalaninePhenylalanineME442367---166.0862
PhenylethylaminePhenylethylamineME442349---122.0964
Phenylpyruvic acidPhenylpyruvic acidME442366---165.0546
PyridoxalPyridoxalME442368---168.0655
Quinaldic acidQuinaldic acidME442371---174.0549
QuinolineQuinolineME442352---130.0652
(R)-Salsolinol(R)-SalsolinolME442379---180.1018
SerineSerineME442341---106.05
SerotoninSerotoninME442377---177.1022
SphinganineSphinganineME442400---302.3054
ThyroxineThyroxineME442408---777.6939
TryptophanTryptophanME442385---205.0972
TyrosineTyrosineME442380---182.0811
UracilUracilME442344---113.0346
Uric acidUric acidME442370---169.0356
Urocanic acidUrocanic acidME442358---139.0502
XanthineXanthineME442362---153.0407


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
1H-Indole-3-acetamide1H-Indole-3-acetamideME442441---173.072
1-Methyladenosine1-MethyladenosineME442463---280.1044
3-(2-Hydroxyphenyl)propanoic acid3-(2-Hydroxyphenyl)propanoic acidME442434---165.0557
3-Hydroxybenzyl alcohol3-Hydroxybenzyl alcoholME442417---123.0451
3-Mercaptopyruvic acid3-Mercaptopyruvic acidME442415---118.9803
3-Methyldioxyindole3-MethyldioxyindoleME442432---162.0559
4-Acetamidobutanoic acid4-Acetamidobutanoic acidME442422---144.0666
5-Hydroxyindoleacetic acid5-Hydroxyindoleacetic acidME442454---190.0508
5-Hydroxy-L-tryptophan5-Hydroxy-tryptophanME442458---219.0777
AcetylglycineN-AcetylglycineME442414---116.0353
AdenineAdenineME442421---134.0471
AdenosineAdenosineME442461---266.0891
Adenosine 35-diphosphate-ME442466---426.0227
Aminoadipic acidAminoadipic acidME442431---160.0615
Arachidic acidArachidic acidME442465---311.2962
Aspartic acidAspartic acidME442420---132.0301
Azelaic acidAzelaic acidME442450---187.0975
Benzoic acidBenzoic acidME442416---121.0292
Caffeic acidCaffeic acidME442448---179.035
CitrullineCitrullineME442445---174.0883
CreatinineCreatinineME442412---112.0516
CystineCystineME442459---239.0159
Diaminopimelic acidDiaminopimelic acidME442453---189.0881
Gluconic acidGluconic acidME442456---195.0511
GlutamineGlutamineME442424---145.0616
Glyceric acidGlyceric acidME442410---105.0193
Heptadecanoic acidMargaric acidME442462---269.2491
Hippuric acidHippuric acidME442447---178.051
HistidineHistidineME442429---154.062
Imidazoleacetic acidImidazoleacetic acidME442418---125.0356
Indoleacetic acidIndoleacetic acidME442444---174.056
MethionineMethionineME442427---148.0436
Mevalonic acidMevalonic acidME442426---147.0662
N-Acetylglutamic acidN-Acetylglutamic acidME442452---188.0564
N-Acetyl-L-aspartic acidN-Acetylaspartic acidME442443---174.0407
N-AcetylleucineN-AcetylleucineME442438---172.098
N-Acetyl-L-methionineN-AcetylmethionineME442455---190.0544
N-Alpha-acetyllysineN(2)-AcetyllysineME442451---187.1087
N-Formyl-L-methionineN-FormylmethionineME442446---176.0388
Oxoglutaric acid2-Oxoglutaric acidME442423---145.0142
Palmitic acidPalmitic acidME442460---255.2331
Pantothenic acidPantothenic acidME442457---218.1039
PhenylalaninePhenylalanineME442433---164.0716
Pimelic acidPimelic acidME442430---159.0663
ProlineProlineME442413---114.056
PyridoxalPyridoxalME442435---166.0509
PyridoxinePyridoxineME442437---168.0666
SerineSerineME442409---104.0352
Shikimic acidShikimic acidME442440---173.0457
Stearic acidStearic acidME442464---283.2646
Suberic acidSuberic acidME442442---173.082
trans-Aconitic acidtrans-Aconitic acidME442439---173.009
trans-Cinnamic acidtrans-Cinnamic acidME442425---147.045
TyrosineTyrosineME442449---180.0665
UracilUracilME442411---111.0199
Ureidopropionic acidUreidopropionic acidME442419---131.0458
Uric acidUric acidME442436---167.0209
XanthineXanthineME442428---151.0261


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