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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
12-Hydroxydodecanoic acid12-Hydroxy lauric acidME326794--24.6217.18
1-Aminocyclopropanecarboxylic acid1-Aminocyclopropanecarboxylic acidME326754--72.2102.055
1-Methyladenosine1-MethyladenosineME326802--54.4282.1194
1-Methylhistidine1-MethylhistidineME326786--82.8170.0924
3-Hydroxyanthranilic acid3-Hydroxyanthranilic acidME326777--37.4154.0498
3-Methoxytyramine3-MethoxytyramineME326784--36.5168.1019
3-Methylhistamine3-MethylhistamineME326763--82.4126.1026
3-Sulfinoalanine3-Sulfino-alanineME326776--122.8154.0174
Benzoic acidBenzoic acidME326760--58.1123.044
BilirubinBilirubinME326810--26.8585.2702
BiliverdinBiliverdinME326809--27.7583.2546
CaffeineCaffeineME326791--31.1195.0876
CarnitineCarnitineME326780--58.8162.1125
CinnamaldehydeCinnamaldehydeME326766--29.7133.0648
CitrullineCitrullineME326787--81.6176.1027
CortisolCortisolME326808--29.2363.2163
CystathionineCystathionineME326795--192.1223.0748
CystineCystineME326797--208.7241.0311
Cytidine 23-cyclic phosphate2',3' cyclic CMPME326806--92.5306.0495
DodecanoylcarnitineCAR 12:0ME326807--26.9344.2795
Gamma-Linolenic acidgamma-Linolenic acidME326800--25.5279.2318
Glutamic acidGlutamic acidME326773--74.5148.0604
GlutamineGlutamineME326772--82.5147.0764
GuanosineGuanosineME326804--54.1284.0987
HistamineHistamineME326757--80.6112.0869
HistidineHistidineME326778--87.9156.0768
HomocysteineHomocysteineME326767--58.8136.0427
HypotaurineHypotaurineME326756--75.8110.027
HypoxanthineHypoxanthineME326768--44.7137.0458
IndoleIndoleME326758--43.4118.0651
Indole-3-methyl acetateIndole-3-methyl acetateME326790--40.1190.0861
IndoleacetaldehydeIndoleacetaldehydeME326779--35.1160.0757
InosineInosineME326799--47.3269.0879
KynurenineKynurenineME326793--48.6209.092
Linoleic acidLinoleic acidME326801--25.8281.2475
MethionineMethionineME326774--53.2150.0584
Methyl jasmonateMethyl jasmonateME326796--27.5225.1485
N-AcetylputrescineN-AcetylputrescineME326765--45131.1179
N-Alpha-acetyllysineN(2)-AcetyllysineME326789--66189.1234
NiacinamideNiacinamideME326761--34123.0552
NicotineNicotineME326781--35.9163.1229
Oleic acidOleic acidME326803--26283.2631
Palmitoleic acidPalmitoleic acidME326798--25.4255.2318
Phenylacetic acidPhenylacetic acidME326769--27.2137.0597
PhenylalaninePhenylalanineME326783--46.3166.0862
PhenylethylaminePhenylethylamineME326759--22.6122.0964
Phenylpyruvic acidPhenylpyruvic acidME326782--57.5165.0547
QuinolineQuinolineME326764--37.1130.0652
SerineSerineME326755--81.9106.0499
SerotoninSerotoninME326788--30.6177.1022
SphinganineSphinganineME326805--24302.3051
TaurineTaurineME326762--64.4126.022
TrigonellineTrigonellineME326770--61.7138.055
TryptophanTryptophanME326792--45.5205.0972
Uric acidUric acidME326785--59.5169.0357
Urocanic acidUrocanic acidME326771--33.8139.0502
XanthineXanthineME326775--44.9153.0406


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
2-Ketobutyric acid3-Methyl pyruvic acidME326811--24.5101.0244
3-(2-Hydroxyphenyl)propanoic acid3-(2-Hydroxyphenyl)propanoic acidME326832--21.8165.0556
5-Hydroxy-L-tryptophan5-Hydroxy-tryptophanME326847--25.7219.0775
AcetylglycineN-AcetylglycineME326816--19.5116.0353
Aminoadipic acidAminoadipic acidME326830--20.8160.0615
Arachidic acidArachidic acidME326854--280.6311.2955
Aspartic acidAspartic acidME326819--19.4132.0302
Citramalic acidCitramalic acidME326823--22.5147.0296
CitrullineCitrullineME326838--20.9174.0883
CystineCystineME326849--23.4239.0158
Docosahexaenoic acidDocosahexaenoic acidME326855--213.5327.2329
Dodecanoic acidLauric acidME326845--182.5199.1704
Gamma-Linolenic acidgamma-Linolenic acidME326852--210277.2171
Gluconic acidGluconic acidME326844--20.3195.051
GlutamineGlutamineME326822--21.4145.0619
Glyceric acidGlyceric acidME326813--20.5105.0193
Glycocholic acidGlycocholic acidME326856--27.8464.3016
GulonolactoneL-GulonolactoneME326839--20.9177.0404
Heptanoic acidHeptylic acidME326817--30.1129.0922
Hippuric acidHippuric acidME326840--21.2178.051
HistamineHistamineME326814--29.5110.0722
HistidineHistidineME326828--27.9154.0622
Indoleacetic acidIndoleacetic acidME326837--26.5174.056
MethionineMethionineME326826--25.8148.0438
Mevalonic acidMevalonic acidME326825--15.1147.0662
Myristic acidMyristic acidME326848--212.1227.2016
N-AcetylasparagineN-AcetylasparagineME326835--19.4173.0566
N-Acetylglutamic acidN-Acetylglutamic acidME326842--19.4188.0565
N-Acetyl-L-aspartic acidN-Acetylaspartic acidME326836--17.9174.0407
N-Acetylneuraminic acidN-Acetylneuraminic acidME326853--20308.0984
Oxoglutaric acid2-Oxoglutaric acidME326821--21.3145.0142
Palmitoleic acidPalmitoleic acidME326851--216.9253.2173
Pantothenic acidPantothenic acidME326846--19.4218.1033
Pelargonic acidPelargonic acidME326829--89.7157.1234
Phenylacetic acidPhenylacetic acidME326820--22.9135.0452
PhenylalaninePhenylalanineME326831--27164.0716
ProlineProlineME326815--26.3114.056
Quinic acidQuinic acidME326843--15.8191.0561
SerineSerineME326812--22.2104.0353
trans-Aconitic acidtrans-Aconitic acidME326834--19.1173.0091
trans-Cinnamic acidtrans-Cinnamic acidME326824--28.1147.0451
TyrosineTyrosineME326841--26.2180.0666
Ureidopropionic acidUreidopropionic acidME326818--21.1131.0457
Uric acidUric acidME326833--21.5167.0207
UridineUridineME326850--24.6243.0621
XanthineXanthineME326827--23.3151.0261


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