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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
1,3-DIAMINOPROPANE1,3-DiaminopropaneME699272428C009860.6575.0925
1-AMINOCYCLOPROPANE-1-CARBOXYLATE1-Aminocyclopropanecarboxylic acidME699271535C012340.82102.0557
2-HYDROXYPHENYLACETIC ACID2-Hydroxyphenylacetic acidME69927011914C019837.84151.04
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME6992691662C037613.01185.0422
3-METHYLHISTAMINE3-MethylhistamineME69926869520-0.77126.1031
3-UREIDOPROPIONATEUreidopropionic acidME699267111C026421.35133.061
4-AMINOBUTANOATEgamma-Aminobutyric acidME699266119C003340.86104.0713
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME699265500C010351.66146.0927
5,6-DIHYDROURACILDihydrouracilME699264649C004291.43115.0507
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME699263137C004300.81130.0509
5-AMINOPENTANOATE5-Aminopentanoic acidME699262138C004311.21118.0868
5-OXO-L-PROLINEPyroglutamic acidME6992617405C018791.9128.0354
ADENINEAdenineME699260190C001471.57136.0621
ADENOSINE 5'-MONOPHOSPHATEAMPME6992596083C000201.72348.07
ALPHA-AMINOADIPATEAminoadipic acidME699258469C009560.97160.0616
BETA-ALANINEbeta-AlanineME699257239C000990.7988.0399
Caffeine-D3CaffeineME69925613001298-6.74198.1067
CARNOSINECarnosineME699255439224C003860.79227.1137
CITRULLINECitrullineME6992549750C003270.84174.0883
CMPCMPME6992536131C000551.11322.0447
CreatineCreatineME699252586C003000.96130.0622
Creatine-D3CreatineME699251--0.95135.0955
CreatinineCreatinineME699250588C007911114.0667
CYTIDINECytidineME6992496175C004751.68242.0779
CYTIDINE 5'-DIPHOSPHOCHOLINECDP-cholineME69924813804C003070.99489.115
DEOXYCARNITINE3-DehydroxycarnitineME699247725C055431.5146.1178
DEOXYCYTIDINEDeoxycytidineME69924613711C008812.2228.0982
D-GLUCOSE 6-PHOSPHATEGlucose 6-phosphateME6992455958C000920.82283.0191
D-RIBOSE 5-PHOSPHATERibose 5-phosphateME699244439167C001170.84229.0112
ETHANOLAMINE PHOSPHATEPhosphoethanolamineME6992431015C003460.79140.012
GlutamineGlutamineME6992425961C000640.79147.0767
GLYCEROLGlycerolME699241753C001160.85115.0371
GLYCINEGlycineME699240750C000370.7876.0401
HYPOXANTHINEHypoxanthineME699239790C002622.05135.0308
L-ALLOTHREONINEAllothreonineME69923899289C055190.78142.0477
L-ANSERINEAnserineME699237112072C012620.82239.1148
L-ARGININEArginineME6992366322C000620.78175.1191
L-ASPARAGINEAsparagineME6992356267C001520.79133.061
L-ASPARTATEAspartic acidME6992345960C000490.79132.0303
L-CARNITINECarnitineME699233288-1.03162.1126
L-CYSTATHIONINECystathionineME699232439258C022910.78223.0746
LEUCINELeucineME6992316106C001232.6130.0874
L-HISTIDINEHistidineME6992306274C001350.78156.0769
L-LYSINELysineME6992295962C000470.68145.0982
L-METHIONINEMethionineME6992286137C000731.51150.0586
L-ORNITHINEOrnithineME6992276262C000770.68133.0976
L-SERINESerineME6992265951C000650.79104.0349
L-THREONINEThreonineME6992256288C001880.8118.051
MANNOSEMannoseME69922418950C001590.77203.0526
N-ACETYL-D-GALACTOSAMINEN-Acetyl-D-galactosamineME69922235717C011320.91220.0827
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME699221185-2.24190.0712
N-ACETYL-L-ALANINEN-AcetylalanineME69922088064-2.25130.051
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME69921965065C010421.54174.0403
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME699218439197C002700.9308.0984
NALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME69921792907C129891.14189.1236
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINEN-6-TrimethyllysineME699216440120C037930.79189.1599
NICOTINAMIDENiacinamideME699215936C001531.75123.0558
NICOTINATENicotinic acidME699214938C002531.57124.0397
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME69922364969C011520.79170.0926
O-ACETYL-L-SERINEO-AcetylserineME69921399478C009790.83148.0607
O-PHOSPHO-DL-SERINEDL-O-PhosphoserineME699212106C010050.83186.0164
OROTIC ACIDOrotic acidME699211967C002951.32157.025
PhenylalaninePhenylalanineME6992106140C000795.57166.0865
Phenylalanine-HCOOH-ME699209--5.57120.0812
PHOSPHOCHOLINECholine phosphateME699208135437-0.8184.0735
PIPECOLATEPipecolic acidME699207849C004081.36130.0867
ProlineProlineME699206145742C001480.92116.0712
PUTRESCINEPutrescineME6992051045C001340.6789.108
PYRIDOXALPyridoxalME6992041050C002501.95168.0658
PYRIDOXAL 5'-PHOSPHATEPyridoxal 5'-phosphateME6992031051C000181.89248.0319
(R)-MALATED-Malic acidME69927392824C004971.13157.0112
SPERMIDINESpermidineME6992021102C003150.65146.1654
SUCCINATESuccinic acidME6992011110C000422.29141.0162
TAURINETaurineME6992001123C002450.78124.0075
THIAMINE MONOPHOSPHATEThiamine monophosphateME6991991131C010811345.0781
TryptophanTryptophanME6991986305C000786.45203.0825
Tryptophan-2,3,3-D3TryptophanME699197--6.44208.1161
Tryptophan-2,3,3-D3-NH3TryptophanME699196--6.44191.0895
Tryptophan-NH3TryptophanME6991956305C000786.45188.0708
TyrosineTyrosineME6991946057C000823.24182.0817
URACILUracilME6991931174C001061.48111.0199
URATEUric acidME6991921175C003661.86167.0205


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
2-HYDROXYPHENYLACETIC ACID2-Hydroxyphenylacetic acidME69930611914C019837.84151.04
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME6993051662C037613.01185.0422
3-SULFINO-L-ALANINE3-Sulfino-alanineME6993081549098C006060.83152.0023
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME699304500C010351.66146.0927
4-METHYLCATECHOL4-MethylcatecholME6993099958C067306.35123.0453
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME699303137C004300.81130.0509
5-OXO-L-PROLINEPyroglutamic acidME6993027405C018791.9128.0354
ADENINEAdenineME699301190C001471.57136.0621
ADENOSINE 5'-MONOPHOSPHATEAMPME6993106083C000201.72346.0562
ALPHA-AMINOADIPATEAminoadipic acidME699300469C009560.97160.0616
ALPHA-KETOGLUTARIC ACID2-Oxoglutaric acidME69931151C000261.45145.0142
BETA-ALANINEbeta-AlanineME699299239C000990.7988.0399
CITRULLINECitrullineME6992989750C003270.84174.0883
CMPCMPME6992976131C000551.11322.0447
CreatineCreatineME699296586C003000.96130.0622
CYTIDINECytidineME6992956175C004751.68242.0779
D-GLUCOSE-6-PHOSPHATEGlucose 6-phosphateME6993125958C000920.82259.0223
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME699313668C001110.82168.9904
D-RIBOSE 5-PHOSPHATERibose 5-phosphateME699294439167C001170.84229.0112
D-SACCHARIC ACIDGlucaric acidME69931433037C008180.82209.0301
D-SORBITOLSorbitolME699315453C007940.78181.0717
D-XYLOSEXyloseME699316135191C001810.88149.0454
ETHANOLAMINE PHOSPHATEPhosphoethanolamineME6992931015C003460.79140.012
GLUCONIC ACIDGluconic acidME69931710690C002570.83195.0508
GLUTATHIONEGlutathioneME699318124886C000511.67306.0769
GLYCERALDEHYDEGlyceraldehydeME699319751C021541.3289.0239
GLYCERATEGlyceric acidME699320439194C002580.91105.0191
GLYCEROL 2-PHOSPHATEsn-Glycero-2-phosphateME6993212526C029790.82171.0063
HYPOTAURINEHypotaurineME699322107812C005190.78108.0124
L-ANSERINEAnserineME699292112072C012620.82239.1148
L-ARGININEArginineME6992916322C000620.78175.1191
L-ASPARAGINEAsparagineME6992906267C001520.79133.061
L-ASPARTATEAspartic acidME6992895960C000490.79132.0303
LEUCINELeucineME6992886106C001232.6130.0874
L-GLUTAMINEGlutamineME6993235961C000640.79145.0616
L-HISTIDINEHistidineME6992876274C001350.78156.0769
L-LYSINELysineME6992865962C000470.68145.0982
L-METHIONINEMethionineME6992856137C000731.51150.0586
L-SERINESerineME6992845951C000650.79104.0349
L-THREONINEThreonineME6992836288C001880.8118.051
L-VALINEValineME6993246287C001831.21118.0867
MALONATEMalonic acidME699325867C003831.21103.0035
N-ACETYL-D-GALACTOSAMINEN-Acetyl-D-galactosamineME69928235717C011320.91220.0827
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME699281185-2.24190.0712
N-ACETYL-D-MANNOSAMINEN-Acetyl-mannosamineME699326439281-0.86256.0594
N-ACETYL-L-ALANINEN-AcetylalanineME69928088064-2.25130.051
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME69927965065C010421.54174.0403
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME699278439197C002700.9308.0984
NICOTINAMIDENiacinamideME699277936C001531.75123.0558
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME69932722880C122690.84146.0458
(R)-MALATED-Malic acidME69930792824C004971.13157.0112
SUBERIC ACIDSuberic acidME69932810457C082787.89173.0818
TAURINETaurineME6992761123C002450.78124.0075
URACILUracilME6992751174C001061.48111.0199
URATEUric acidME6992741175C003661.86167.0205


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