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Analysis: ESI positive ion mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
3-UREIDOPROPIONATEUreidopropionic acidME700572111C026421.35133.061
4-AMINOBUTANOATEgamma-Aminobutyric acidME700571119C003340.86104.0713
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME700568137C004300.81130.0509
5-AMINOPENTANOATE5-Aminopentanoic acidME700567138C004311.21118.0868
ADENINEAdenineME700566190C001471.57136.0621
ALLANTOINAllantoinME700578204C015510.8159.0515
BETA-ALANINEbeta-AlanineME700564239C000990.7988.0399
L-CARNITINECarnitineME700556288-1.03162.1126
CITRATECitric acidME700577311C001581.92215.0164
ALPHA-AMINOADIPATEAminoadipic acidME700565469C009560.97160.0616
2-AMINOPHENOL2-AminophenolME700580491C019871.87110.0606
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME700570500C010351.66146.0927
CreatineCreatineME700562586C003000.96130.0622
CreatinineCreatinineME700560588C007911114.0667
5,6-DIHYDROURACILDihydrouracilME700569649C004291.43115.0507
GLYCINEGlycineME700559750C000370.7876.0401
GUANIDINOACETATEGuanidoacetic acidME700587763C005810.86118.0611
HYPOXANTHINEHypoxanthineME700558790C002622.05135.0308
PIPECOLATEPipecolic acidME700549849C004081.36130.0867
NICOTINAMIDENiacinamideME700550936C001531.75123.0558
TAURINETaurineME7005481123C002450.78124.0075
L-GLUTAMINEGlutamineME7005735961C000640.79145.0616
LEUCINELeucineME7005556106C001232.6130.0874
L-ORNITHINEOrnithineME7005536262C000770.68133.0976
L-HISTIDINEHistidineME7005546274C001350.78156.0769
L-THREONINEThreonineME7005526288C001880.8118.051
L-ARGININEArginineME7005576322C000620.78175.1191
CITRULLINECitrullineME7005639750C003270.84174.0883
N-ACETYLGLYCINEN-AcetylglycineME70058510972-1.14116.0352
MANNOSEMannoseME70055118950C001590.77203.0526
6-DEOXY-L-GALACTOSED-FucoseME70058819466C010180.93187.058
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME70057422880C122690.84146.0458
5-METHYLCYTOSINE HYDROCLORIDE5-MethylcytosineME70057965040C023761.14126.0666
D-(-)-ARABINOSEArabinoseME70058466308-0.81173.0426
METHYL INDOLE-3-ACETATEIndole-3-methyl acetateME70058674706-10.7190.0863
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME70057594214C036191217.0685
4-IMIDAZOLEACETIC ACIDImidazoleacetic acidME70058196215C028351.11127.0504
N-ACETYLPUTRESCINEN-AcetylputrescineME700583122356C027141.12131.1181
L-PROLINEProlineME700576145742C001480.82116.0712
2'-DEOXYGUANOSINEDeoxyguanosineME700589187790C003306.08268.1039
UROCANATEUrocanic acidME7005821549103-2.03139.0504
Creatine-D3CreatineME700561--0.95135.0955
Tryptophan-2,3,3-D3TryptophanME700547--6.44208.1161


Analysis: ESI negative ion mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
3-UREIDOPROPIONATEUreidopropionic acidME700609111C026421.35133.061
ADENINEAdenineME700607190C001471.57136.0621
ALLANTOINAllantoinME700616204C015510.8159.0515
L-CARNITINECarnitineME700599288-1.03162.1126
CITRATECitric acidME700615311C001581.92215.0164
ALPHA-AMINOADIPATEAminoadipic acidME700606469C009560.97160.0616
CreatineCreatineME700604586C003000.96130.0622
CreatinineCreatinineME700602588C007911114.0667
GLYCERALDEHYDEGlyceraldehydeME700612751C021541.3289.0239
guanineGuanineME700591764C00242-152.0553
3-(2-HYDROXYPHENYL)PROPANOATE3-(2-Hydroxyphenyl)propanoic acidME700628873C011988.74165.0555
MYO-INOSITOLMyo-inositolME700619892C001370.8179.056
SUCCINATESuccinic acidME7005971110C000422.29141.0162
TAURINETaurineME7005961123C002450.78124.0075
URATEUric acidME7005921175C003661.86167.0205
HOMOVANILLATEHomovanillic acidME7006251738C055827.49181.0505
L-SERINESerineME7005985951C000650.79104.0349
GlutamineGlutamineME7006015961C000640.79147.0767
TyrosineTyrosineME7005936057C000823.24182.0817
ADENOSINE 5'-MONOPHOSPHATEAMPME7006326083C000201.84346.0551
L-LeucineLeucineME7006226106C164392.5132.1022
HistidineHistidineME7006236274C001350.7156.0773
ValineValineME7006206287C164361.17118.0866
ThreonineThreonineME7006216288C001880.8120.066
TryptophanTryptophanME7005956305C000786.45203.0825
arginineArginineME7005906322C00062-175.119
QUINATEQuinic acidME7006186508C002960.85193.0708
5-OXO-L-PROLINEPyroglutamic acidME7006087405C018791.9128.0354
CITRULLINECitrullineME7006059750C003270.84174.0883
GLUCONIC ACIDGluconic acidME70061110690C002570.83195.0508
N-ACETYLGLYCINEN-AcetylglycineME70062410972-1.14116.0352
ALPHA-HYDROXYISOBUTYRIC ACID2-Hydroxyisobutyric acidME70063111671-2.31103.0398
3-HYDROXYPHENYLACETATE3-Hydroxyphenylacetic acidME70062712122C055937.47151.0402
N-FORMYLGLYCINEN-FormylglycineME70062975606-1.15102.0194
D-GLUCURONOLACTONEGlucuronolactoneME70062692283C026700.78193.0351
(R)-MALATED-Malic acidME70061092824C004971.13157.0112
L-ANSERINEAnserineME700600112072C012620.82239.1148
N-ACETYL-DL-SERINEN-AcetylserineME700630352294-1.15146.0458
GLYCERATEGlyceric acidME700613439194C002580.91105.0191
N-ACETYL-D-MANNOSAMINEN-Acetyl-mannosamineME700614439281-0.86256.0594
Creatine-D3CreatineME700603--0.95135.0955
GLUCOSE/FRUCTOSE [M+Cl]-HexoseME700617-C00293;C014960.72215.0324
Tryptophan-2,3,3-D3TryptophanME700594--6.44208.1161


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