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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-AMINOCYCLOPROPANE-1-CARBOXYLATE1-Aminocyclopropanecarboxylic acidME700390535C012340.82102.0557
2-AMINOPHENOL2-AminophenolME700400491C019871.87110.0606
3-AMINO-5-HYDROXYBENZOIC ACID3-Amino-5-hydroxybenzoic acidME700446127115C121071.96154.048
3-AMINOISOBUTANOATE3-Aminoisobutanoic acidME70044564956C051451.12104.0712
3'-CMP3'-CMPME7004446131C058221.76324.0591
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME7003891662C037613.01185.0422
3-METHYLADENINE3-MethyladenineME7004431673C009132.05150.0773
3-UREIDOPROPIONATEUreidopropionic acidME700388111C026421.35133.061
4-ACETAMIDOBUTANOATE4-Acetamidobutanoic acidME70044218189C029463.48168.0633
4-AMINOBUTANOATEgamma-Aminobutyric acidME700387119C003340.86104.0713
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME700386500C010351.66146.0927
4-IMIDAZOLEACETIC ACIDImidazoleacetic acidME70040696215C028351.11127.0504
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME700385137C004300.81130.0509
5-OXO-L-PROLINEPyroglutamic acidME7003847405C018791.9128.0354
ADENINEAdenineME700383190C001471.57136.0621
AdenosineAdenosineME70044160961C002125.7268.1042
ADENOSINE 5'-MONOPHOSPHATEAMPME7004406083C000201.67348.0702
ADPADPME7004396022C000081.09428.0368
ALLANTOINAllantoinME700399204C015510.8159.0515
ALPHA-AMINOADIPATEAminoadipic acidME700382469C009560.97160.0616
arginineArginineME7003426322C00062-175.119
Aspartic acid_R1Aspartic acidME7004385960C164330.96134.0451
Aspartic acid_R2Aspartic acidME7004375960C164330.73134.0452
BETA-ALANINEbeta-AlanineME700381239C000990.7988.0399
BETAINEBetaineME700402247C007190.86118.0867
Caffeine-D3CaffeineME70038013001298-6.74198.1067
CITRATECitric acidME700398311C001581.92215.0164
CITRULLINECitrullineME7003799750C003270.84174.0883
CMPCMPME7003786131C000551.11322.0447
Creatine-D3CreatineME700377--0.95135.0955
CYTIDINECytidineME7003766175C004751.68242.0779
CYTIDINE 2',3'-CYCLIC MONO-PHOS-PHATE2',3' cyclic CMPME70043653481030-1.1306.0483
CYTOSINECytosineME700397597C003800.81112.051
D-(-)-ARABINOSEArabinoseME70043566308-0.81173.0426
D-(+)-GLUCOSAMINEGlucosamineME700434441477C083490.76180.0869
D-GLUCOSE-6-PHOSPHATEGlucose 6-phosphateME7003925958C000920.82259.0223
DIETHANOLAMINEDiethanolamineME7004338113C067720.78106.0868
GlutamineGlutamineME7003755961C000640.79147.0767
GLYCEROLGlycerolME700374753C001160.85115.0371
GLYCINEGlycineME700373750C000370.7876.0401
guanineGuanineME700343764C00242-152.0553
GUANOSINEGuanosineME7004036802C003876.01284.0989
HISTAMINEHistamineME700404774C003880.75112.0874
HistidineHistidineME7004326274C001350.7156.0773
HYPOTAURINE_R1HypotaurineME700431107812C005190.84110.0277
HYPOTAURINE_R2HypotaurineME700430107812C005190.71110.0277
HYPOXANTHINEHypoxanthineME700372790C002622.05135.0308
ISOCITRIC ACIDIsocitric acidME7004291198C003111.12215.0161
L-ALLOTHREONINEAllothreonineME70037199289C055190.78142.0477
L-ASPARAGINEAsparagineME7003706267C001520.79133.061
L-CARNITINECarnitineME700369288-1.03162.1126
L-CYSTATHIONINECystathionineME700368439258C022910.78223.0746
L-CYSTEINECysteineME700428594C000970.76122.0276
Leucine-D10LeucineME700427--2.47142.1649
L-HISTIDINOLL-HistidinolME700426165271C008600.69142.0979
L-IsoleucineIsoleucineME7003966306C004072.45132.1022
L-LeucineLeucineME7004256106C164392.5132.1022
L-METHIONINEMethionineME7003676137C000731.51150.0586
L-SERINESerineME7003665951C000650.79104.0349
MANNOSEMannoseME70036518950C001590.77203.0526
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME700363185-2.24190.0712
N-ACETYL-L-ALANINEN-AcetylalanineME70036288064-2.25130.051
N-ACETYL-L-LEUCINEN-AcetylleucineME70042475619C029977.61174.1127
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME700361439197C002700.9308.0984
N-ACETYLPUTRESCINEN-AcetylputrescineME700423122356C027141.12131.1181
NADNAD+ME70042210897651C000033.44664.1172
NALPHA-ACETYL-L-LYSINE_R1N(2)-AcetyllysineME70042192907C129891.19189.1235
NALPHA-ACETYL-L-LYSINE_R2N(2)-AcetyllysineME70042092907C129891.13189.1236
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINEN-6-TrimethyllysineME700360440120C037930.79189.1599
NICOTINAMIDENiacinamideME700359936C001531.75123.0558
NICOTINAMIDE MONONUCLEOTIDENicotinamide ribotideME70041914180C004551.11335.0633
NICOTINATENicotinic acidME700358938C002531.57124.0397
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME70039322880C122690.84146.0458
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME70036464969C011520.79170.0926
O-PHOSPHO-DL-SERINEDL-O-PhosphoserineME700357106C010050.83186.0164
PhenylalaninePhenylalanineME7003566140C000795.57166.0865
Phenylalanine-HCOOH-ME700355--5.57120.0812
PHOSPHOCHOLINECholine phosphateME700354135437-0.8184.0735
PIPECOLATEPipecolic acidME700353849C004081.36130.0867
ProlineProlineME700352145742C001480.92116.0712
PYRIDOXINEPyridoxineME7003951054C003142.81170.0815
(R)-MALATED-Malic acidME70039192824C004971.13157.0112
S-(5'-ADENOSYL)-L-METHIONINES-AdenosylmethionineME70041834755C000190.85399.1448
SARCOSINESarcosineME7004171088C002130.71112.0379
(S)-DIHYDROOROTATE4,5-Dihydroorotic acidME700447439216C003371.12159.0402
SN-GLYCEROL 3-PHOSPHATEsn-Glycero-3-phosphateME700394439162C000930.74173.0211
SUCCINATESuccinic acidME7003511110C000422.29141.0162
SUCROSESucroseME7004055988C000890.92365.1055
TAURINE_R1TaurineME7004161123C002450.81126.0225
TAURINE_R2TaurineME7004151123C002450.73126.0226
ThreonineThreonineME7004146288C001880.8120.066
THYMINEThymineME7004131135C001783.3127.0505
TRANS-CINNAMATEtrans-Cinnamic acidME700412444539C004239.78149.0599
TryptophanTryptophanME7003506305C000786.45203.0825
Tryptophan-2,3,3-D3TryptophanME700349--6.44208.1161
Tryptophan-2,3,3-D3-NH3TryptophanME700348--6.44191.0895
Tryptophan-NH3TryptophanME7003476305C000786.45188.0708
TyrosineTyrosineME7003466057C000823.24182.0817
UDPUDPME7004016031C000150.81402.9937
UMPUMPME7004116030C001051.18325.0433
URACILUracilME7003451174C001061.48111.0199
URATEUric acidME7003441175C003661.86167.0205
URIDINEUridineME7004106029C002992.86267.0589
UROCANATEUrocanic acidME7004091549103-2.03139.0504
ValineValineME7004086287C164361.17118.0866
XYLITOLXylitolME7004076912C003790.81151.061


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-alpha-D-glucosyl-D-glucose [M+Cl]--ME700505--0.87377.0849
2-deoxy-D-galactose (fructose/glucose)-ME700546--1.09163.0608
3-(2-HYDROXYPHENYL)PROPANOATE3-(2-Hydroxyphenyl)propanoic acidME700545873C011988.74165.0555
3'-CMP3'-CMPME7005446131C058221.79322.0441
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME7004791662C037613.01185.0422
3-HYDROXYPHENYLACETATE3-Hydroxyphenylacetic acidME70054312122C055937.47151.0402
3-METHYL-2-OXOVALERIC ACID3-Methyl-2-oxovaleric acidME70054247C034656.72129.0557
3-SULFINO-L-ALANINE3-Sulfino-alanineME7004811549098C006060.83152.0023
4-ACETAMIDOBUTANOATE4-Acetamidobutanoic acidME70052718189C029463.48168.0633
4-COUMARATEcis-p-Coumaric acidME700504637542C067388.28163.0398
4-HYDROXYBENZALDEHYDE4-HydroxybenzaldehydeME700503126C006338.03121.0294
4-METHYL-2-OXO-PENTANOIC ACIDKetoleucineME70054170C002337.31129.0557
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME700478137C004300.81130.0509
5-OXO-L-PROLINEPyroglutamic acidME7004777405C018791.9128.0354
ADENOSINE 5'-MONOPHOSPHATEAMPME7005406083C000201.69346.055
ADPADPME7005266022C000081.09428.0368
ALLANTOINAllantoinME700497204C015510.8159.0515
ALPHA-AMINOADIPATEAminoadipic acidME700476469C009560.97160.0616
ALPHA-KETOGLUTARIC ACID2-Oxoglutaric acidME70048251C000261.45145.0142
arginineArginineME7004496322C00062-175.119
Aspartic acid_R1Aspartic acidME7005255960C164330.96134.0451
Aspartic acid_R2Aspartic acidME7005245960C164330.73134.0452
AZELAIC ACIDAzelaic acidME7005122266C082618.59187.0974
BETA-ALANINEbeta-AlanineME700475239C000990.7988.0399
CITRAMALATECitramalic acidME7004961081C008152.23171.0265
CITRATECitric acidME700495311C001581.92215.0164
CITRULLINECitrullineME7004749750C003270.84174.0883
CMPCMPME7004736131C000551.11322.0447
Creatine-D3CreatineME700472--0.95135.0955
CYTIDINECytidineME7004716175C004751.68242.0779
CYTIDINE 2',3'-CYCLIC MONO-PHOS-PHATE2',3' cyclic CMPME70053953481030-1.1304.0336
D-(-)-3-PHOSPHOGLYCERIC ACID3-Phosphoglyceric acidME700538724C005970.84184.9855
D-(-)-ARABINOSEArabinoseME70052366308-0.81173.0426
D-GLUCURONOLACTONEGlucuronolactoneME70053792283C026700.78193.0351
FUMARATEFumaric acidME700536444972C001222.08115.0035
GLUCONIC ACIDGluconic acidME70048310690C002570.83195.0508
Glucose 6-phosphate/Fructose 6-phosphateGlucose 6-phosphateME700535-C000850.75259.022
GLUCOSE/FRUCTOSE [M+Cl]-HexoseME700502-C00293;C014960.72215.0324
GlutamineGlutamineME7004705961C000640.79147.0767
GLUTARATEGlutaric acidME700494743C004894.66155.0316
GLUTATHIONEGlutathioneME700484124886C000511.67306.0769
GLYCERALDEHYDEGlyceraldehydeME700485751C021541.3289.0239
GLYCERATEGlyceric acidME700486439194C002580.91105.0191
GLYCEROL 2-PHOSPHATEsn-Glycero-2-phosphateME7004872526C029790.82171.0063
GLYCOLATEGlycolic acidME700501757C001600.9475.008
GLYOXYLIC ACIDGlyoxylic acidME700500760C000480.8772.9923
guanineGuanineME700450764C00242-152.0553
GUANOSINEGuanosineME7005066802C003876.01284.0989
HistidineHistidineME7005226274C001350.7156.0773
HOMOVANILLATEHomovanillic acidME7005341738C055827.49181.0505
HYPOTAURINEHypotaurineME700488107812C005190.78108.0124
HYPOXANTHINEHypoxanthineME700469790C002622.05135.0308
INDOLE-3-ACETATEIndoleacetic acidME700533802C009549.16174.0559
ISOCITRIC ACIDIsocitric acidME7005211198C003111.12215.0161
L-ASPARAGINEAsparagineME7004686267C001520.79133.061
L-CYSTATHIONINECystathionineME700467439258C022910.78223.0746
L-CYSTEINECysteineME700520594C000970.76122.0276
L-CYSTINECystineME70053267678-0.72239.016
L-IsoleucineIsoleucineME7004936306C004072.45132.1022
L-LeucineLeucineME7005196106C164392.5132.1022
L-METHIONINEMethionineME7004666137C000731.51150.0586
L-SERINESerineME7004655951C000650.79104.0349
lysineLysineME7004485962C00047-147.1128
MALONATEMalonic acidME700489867C003831.21103.0035
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME70049294214C036191217.0685
MYO-INOSITOLMyo-inositolME700511892C001370.8179.056
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME700464185-2.24190.0712
N-ACETYLGLYCINEN-AcetylglycineME70053110972-1.14116.0352
N-ACETYL-L-ALANINEN-AcetylalanineME70046388064-2.25130.051
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME70046265065C010421.54174.0403
N-ACETYL-L-LEUCINEN-AcetylleucineME70051875619C029977.61174.1127
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME700461439197C002700.9308.0984
NALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME70046092907C129891.14189.1236
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME70049022880C122690.84146.0458
O-ACETYL-L-SERINEO-AcetylserineME70045999478C009790.83148.0607
PhenylalaninePhenylalanineME7004586140C000795.57166.0865
Proline_R1ProlineME700530145742C164350.87114.0559
Proline_R2ProlineME700529145742C164350.97114.0559
PYRIDOXINEPyridoxineME7004911054C003142.81170.0815
QUINATEQuinic acidME7005076508C002960.85193.0708
(R)-MALATED-Malic acidME70048092824C004971.13157.0112
(S)-DIHYDROOROTATE4,5-Dihydroorotic acidME700528439216C003371.12159.0402
SUCCINATESuccinic acidME7004571110C000422.29141.0162
SUCROSESucroseME7005085988C000890.92365.1055
TAURINETaurineME7004561123C002450.78124.0075
ThreonineThreonineME7005176288C001880.8120.066
TRANS-ACONITATEtrans-Aconitic acidME700510444212C023413.51173.009
TryptophanTryptophanME7004556305C000786.45203.0825
Tryptophan-2,3,3-D3TryptophanME700454--6.44208.1161
TyrosineTyrosineME7004536057C000823.24182.0817
UDPUDPME7004996031C000150.81402.9937
UMPUMPME7005166030C001051.18325.0433
URACILUracilME7004521174C001061.48111.0199
URATEUric acidME7004511175C003661.86167.0205
URIDINEUridineME7005156029C002992.86267.0589
UROCANATEUrocanic acidME7005141549103-2.03139.0504
ValineValineME7005136287C164361.17118.0866
XANTHINEXanthineME7004981188C003852.52151.0258
XYLITOLXylitolME7005096912C003790.81151.061


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