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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
2-AMINOPHENOL2-AminophenolME100226491C019871.87110.0606
2'-DEOXYGUANOSINEDeoxyguanosineME100789187790C003306.08268.1039
3-UREIDOPROPIONATEUreidopropionic acidME100164111C026421.35133.0610
4-AMINOBUTANOATEgamma-Aminobutyric acidME100163119C003340.86104.0713
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME100162500C010351.66146.0927
4-IMIDAZOLEACETIC ACIDImidazoleacetic acidME10026896215C028351.11127.0504
5,6-DIHYDROURACILDihydrouracilME100161649C004291.43115.0507
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME100160137C004300.81130.0509
5-AMINOPENTANOATE5-Aminopentanoic acidME100159138C004311.21118.0868
5-METHYLCYTOSINE HYDROCLORIDE5-MethylcytosineME10022365040C023761.14126.0666
6-DEOXY-L-GALACTOSEFucoseME10078819466C010180.93187.0580
ADENINEAdenineME100157190C001471.57136.0621
ALLANTOINAllantoinME100218204C015510.80159.0515
ALPHA-AMINOADIPATEAminoadipic acidME100155469C009560.97160.0616
BETA-ALANINEbeta-AlanineME100154239C000990.7988.0399
CITRATECitric acidME100214311C001581.92215.0164
CITRULLINECitrullineME1001519750C003270.84174.0883
CreatineCreatineME100149586C003000.96130.0622
Creatine-D3-ME100148--0.95135.0955
CreatinineCreatinineME100147588C007911114.0667
D-(-)-ARABINOSEArabinoseME10074866308-0.81173.0426
GLYCINEGlycineME100137750C000370.7876.0401
GUANIDINOACETATEGuanidoacetic acidME100787763C005810.86118.0611
HYPOXANTHINEHypoxanthineME100136790C002622.05135.0308
L-ARGININEArginineME1001336322C000620.78175.1191
L-CARNITINECarnitineME100130288-1.03162.1126
LEUCINELeucineME1001286106C001232.6130.0874
L-GLUTAMINEGlutamineME1001865961C000640.79145.0616
L-HISTIDINEHistidineME1001276274C001350.78156.0769
L-ORNITHINEOrnithineME1001246262C000770.68133.0976
L-PROLINEProlineME100204145742C001480.82116.0712
L-THREONINEThreonineME1001226288C001880.8118.0510
MANNOSEMannoseME10012118950C001590.77203.0526
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME10020294214C036191.00217.0685
METHYL INDOLE-3-ACETATEIndole-3-methyl acetateME10078674706-10.70190.0863
N-ACETYLGLYCINEN-AcetylglycineME10076310972-1.14116.0352
N-ACETYLPUTRESCINEN-AcetylputrescineME100736122356C027141.12131.1181
NICOTINAMIDENiacinamideME100112936C001531.75123.0558
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME10019022880C122690.84146.0458
PIPECOLATEPipecolic acidME100104849C004081.36130.0867
TAURINETaurineME1000971123C002450.78124.0075
Tryptophan-2,3,3-D3TryptophanME100094--6.44208.1161
UROCANATEUrocanic acidME1007221549103-2.03139.0504


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-(2-HYDROXYPHENYL)PROPANOATE3-(2-Hydroxyphenyl)propanoic acidME100784873C011988.74165.0555
3-HYDROXYPHENYLACETATEResorcinol monoacetateME10078212122C055937.47151.0402
3-UREIDOPROPIONATEUreidopropionic acidME100164111C026421.35133.0610
5-OXO-L-PROLINEPyroglutamic acidME1001587405C018791.9128.0354
ADENINEAdenineME100157190C001471.57136.0621
ADENOSINE 5'-MONOPHOSPHATEAMPME1007936083C000201.84346.0551
ALLANTOINAllantoinME100218204C015510.80159.0515
ALPHA-AMINOADIPATEAminoadipic acidME100155469C009560.97160.0616
ALPHA-HYDROXYISOBUTYRIC ACID2-Hydroxyisobutyric acidME10079211671-2.31103.0398
arginineArginineME0841616322C00062-175.119
CITRATECitric acidME100214311C001581.92215.0164
CITRULLINECitrullineME1001519750C003270.84174.0883
CreatineCreatineME100149586C003000.96130.0622
Creatine-D3-ME100148--0.95135.0955
CreatinineCreatinineME100147588C007911114.0667
D-GLUCURONOLACTONEGlucuronolactoneME10076992283C026700.78193.0351
GLUCONIC ACIDGluconic acidME10018010690C002570.83195.0508
GLUCOSE/FRUCTOSE [M+Cl]-HexoseME100237-C00293;C014960.72215.0324
GlutamineGlutamineME1001395961C000640.79147.0767
GLYCERALDEHYDEGlyceraldehydeME100182751C021541.3289.0239
GLYCERATEGlyceric acidME100183439194C002580.91105.0191
guanineGuanineME084166764C00242-152.0553
HistidineHistidineME1007456274C001350.7156.0773
HOMOVANILLATEHomovanillic acidME1007661738C055827.49181.0505
L-ANSERINEAnserineME100134112072C012620.82239.1148
L-CARNITINECarnitineME100130288-1.03162.1126
L-LeucineLeucineME1007386106C164392.5132.1022
L-SERINESerineME1001235951C000650.79104.0349
MYO-INOSITOLMyo-inositolME100276892C001370.80179.0560
N-ACETYL-DL-SERINEN-AcetylserineME100791352294-1.15146.0458
N-ACETYL-D-MANNOSAMINEN-Acetyl-mannosamineME100189439281-0.86256.0594
N-ACETYLGLYCINEN-AcetylglycineME10076310972-1.14116.0352
N-FORMYLGLYCINEN-FormylglycineME10079075606-1.15102.0194
QUINATEQuinic acidME1002606508C002960.85193.0708
(R)-MALATED-Malic acidME10017092824C004971.13157.0112
SUCCINATESuccinic acidME1000981110C000422.29141.0162
TAURINETaurineME1000971123C002450.78124.0075
ThreonineThreonineME1007276288C001880.8120.066
TryptophanTryptophanME1000956305C000786.45203.0825
Tryptophan-2,3,3-D3TryptophanME100094--6.44208.1161
TyrosineTyrosineME1000916057C000823.24182.0817
URATEUric acidME1000891175C003661.86167.0205
ValineValineME1007216287C164361.17118.0866


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