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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 acidME701391535C012340.76102.0555
2-AMINO-2-METHYLPROPANOATEAminoisobutyric acidME7013906119C036650.79104.0714
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME7013891662C037613.02185.0424
3-UREIDOPROPIONATEUreidopropionic acidME701388111C026421.27133.06
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME701387500C010351.61146.0927
5,6-DIHYDROURACILDihydrouracilME701386649C004291.36115.0506
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME701385137C004300.86132.0662
5-OXO-L-PROLINEPyroglutamic acidME7013847405C018791.85130.0504
ADENINEAdenineME701383190C001471.5136.062
ADENOSINEAdenosineME70138260961C002125.67290.0862
ADENOSINE 5'-MONOPHOSPHATEAMPME7013816083C000201.67348.0697
ALANINE/SARCOSINEAlanine/SarcosineME701380--0.7290.0555
ALDOPENTOSEAldopentoseME701379--0.89173.0425
ASPARTATEAspartic acidME7013785960C000490.7134.0452
BETAINEBetaineME701377247C007190.87118.0866
Caffeine-D3CaffeineME70137613001298-7.88198.1061
CITRATECitric acidME701375311C001581.94215.0161
CITRULLINECitrullineME7013749750C003270.77176.1031
CMPCMPME7013736131C000551.06324.0601
CREATINECreatineME701372586C003000.9132.077
CYS-GLYCys-GlyME701371439498-0.92179.049
CYTIDINECytidineME7013706175C004751.64244.0922
CYTOSINECytosineME701369597C003801.05112.0511
DEOXYCARNITINE3-DehydroxycarnitineME701368725C055431.28146.1181
DEOXYCYTIDINEDeoxycytidineME70136713711C008812.24228.0981
ETHYLMALONIC ACIDEthylmalonic acidME70136611756-6.11133.0499
GUANOSINE 5'-MONOPHOSPHATEGMPME7013656804C001441.96364.0653
HYPOXANTHINEHypoxanthineME701364790C002622.05137.0461
ISOCITRIC ACIDIsocitric acidME7013631198C003111.12215.0161
L-ANSERINEAnserineME701362112072C012620.75241.1295
L-CARNITINECarnitineME701361288-0.94162.1125
L-CYSTEINECysteineME701360594C000970.76122.0275
LEUCINELeucineME7013596106C001232.48132.1022
L-GLUTAMINEGlutamineME7013585961C000640.72147.0768
L-IsoleucineIsoleucineME7013576306C004072.19132.1022
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME701356439283-0.84191.1024
L-Leucine-D10LeucineME70135516213587-2.44142.1652
L-METHIONINEMethionineME7013546137C000731.42150.0586
L-PROLINEProlineME701353145742C001480.85116.071
L-TYROSINETyrosineME7013526057C000823.39182.081
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE-ME701351--1.11118.0866
LysoPC (16:0)LPC 16:0ME701350460602C0423013.61496.3421
LysoPC (16:1)LPC 16:1ME701349--12.7494.3233
LysoPC (18:0)LPC 18:0ME701348--14.75524.3731
LysoPE (18:1)LPE 18:1ME7013479547071-13.46480.3108
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME70134694214C036191.05217.0687
N-Acetyl-ArginineN-AcetylarginineME70134567427-1.61217.1295
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME701344185-2.23190.0712
N-ACETYL-L-ALANINEN-AcetylalanineME70134388064-2.28154.0476
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME70134265065C010421.48176.0555
N-ACETYL-L-CYSTEINEN-AcetylcysteineME70134112035C068093.17186.0192
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME701340439197C002700.82310.1129
N-ALPHA-ACETYL-L-LYSINE_R1N(2)-AcetyllysineME70133992907C129891.06189.1234
N-ALPHA-ACETYL-L-LYSINE_R2N(2)-AcetyllysineME70133892907C129891.28189.1233
NICOTINAMIDENiacinamideME701337936C001531.62123.0556
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME70133622880C122690.76148.0605
O-PHOSPHOSERINEPhosphoserineME70133568841C010050.76186.0168
O-SUCCINYL-L-HOMOSERINEo-SuccinylhomoserineME701334439406C011182.03220.0815
Pantothenic AcidPantothenic acidME701333988C008646.62220.1179
PhenylalaninePhenylalanineME7013326140C000796.19166.0862
Phenylalanine-HCOOH-ME701331--6.19120.0813
PHOSPHOCHOLINECholine phosphateME701330135437-0.72184.0732
PIPECOLATE/L-PIPECOLIC ACIDPipecolic acidME701329439227C004081.24130.0864
PYRIDOXALPyridoxalME7013281050C002501.9168.0657
PYRIDOXAL 5'-PHOSPHATEPyridoxal 5'-phosphateME7013271051C000181.78248.0313
(R)-MALATED-Malic acidME70139292824C004971.07157.0108
S-(5'-ADENOSYL)-L-HOMOCYSTEINES-AdenosylhomocysteineME701326439155C000214.8385.1292
TAURINETaurineME7013251123C002450.7126.0221
THREONINE/HOMOSERINEThreonine/HomoserineME701324--0.73120.0658
THYMINEThymineME7013231135C001783.3127.0507
TRANS-CINNAMATEtrans-Cinnamic acidME701322444539C004239.77149.0601
TryptophanTryptophanME7013216305C000787.63205.0976
Tryptophan-2,3,3-D3TryptophanME701320--7.63208.1156
Tryptophan-2,3,3-D3-NH3TryptophanME701319--7.63191.0897
Tryptophan-NH3TryptophanME7013186305C000787.63188.0705
URACILUracilME7013171174C001061.42113.035
URATEUric acidME7013161175C003661.87169.0361
URIDINEUridineME7013156029C002992.87267.0581


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-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME7014671662C037613.02161.0457
3-SULFINO-L-ALANINE3-Sulfino-alanineME7014661549098C006060.76152.0024
5-OXO-L-PROLINEPyroglutamic acidME7014657405C018791.85128.0351
ADENINEAdenineME701464190C001471.58134.0471
ADENOSINEAdenosineME70146360961C002125.68266.0895
ADENOSINE 5'-MONOPHOSPHATEAMPME7014626083C000201.67346.0558
ADPADPME7014616022C000081.08426.0206
ALDOPENTOSEAldopentoseME701460--0.8149.0451
ALPHA-AMINOADIPATE_R1Aminoadipic acidME701459469C009560.9160.0617
ALPHA-AMINOADIPATE_R2Aminoadipic acidME701458469C009561.19160.0614
ALPHA-HYDROXYISOBUTYRIC ACID2-Hydroxyisobutyric acidME70145711671-2.27103.0399
ALPHA-KETOGLUTARIC ACID2-Oxoglutaric acidME70145651C000261.42145.0144
Arachidonic Acid (20:4)Arachidonic acidME701455444899C0021916303.2332
ASPARTATEAspartic acidME7014545960C000490.7132.03
CITRATECitric acidME701453311C001581.94191.0196
CITRIC ACID-13C6Citric acidME701452311C001581.94197.0399
CMPCMPME7014516131C000551.05322.0443
CREATINECreatineME701450586C003000.9130.0621
CREATININECreatinineME701449588C007910.91112.0516
CYTIDINECytidineME7014486175C004751.65242.0784
D-GLUCOSAMINE 6-PHOSPHATEGlucosamine 6-phosphateME701447440997C003520.75258.0376
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME701446668C001110.71168.9908
Docosahexaenoic Acid (22:6)DHAME701445445580C0642915.76327.2329
D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATERiboseME701444--0.74229.0122
D-SACCHARIC ACIDGlucaric acidME70144333037C008180.72209.0304
Erythrose 4-PhosphateErythrose 4-phosphateME701442122357C002790.86199.0012
Fumaric AcidFumaric acidME701441444972C001222.07115.0035
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME701440--0.76195.0511
GLUTATHIONEGlutathioneME701439124886C000511.61306.0754
GLYCERALDEHYDE/LACTATE-ME701438--1.2289.0239
GLYCERIC ACIDGlyceric acidME701437439194C002580.83105.0191
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATEPhosphoglyceric acidME701436--0.72171.0061
GLYCOLATEGlycolic acidME701435757C001600.8675.0081
GuanosineGuanosineME7014346802C003876.24282.0836
GUANOSINE 5'-MONOPHOSPHATEGMPME7014336804C001441.96362.0499
HEXOSE ALCOHOL-ME701432--0.75181.0715
HEXOSE-PHOSPHATEHexose 6-phosphateME701431--0.71259.0218
HYPOXANTHINEHypoxanthineME701430790C002622.05135.0314
INOSINEInosineME7014296021C002946.12267.0728
INOSINE 5'-MONOPHOSPHATEIMPME7014288582C001301.87347.0408
L-2-PHOSPHOGLYCERIC ACID2-Phosphoglyceric acidME701427439278-0.74184.9852
L-ANSERINEAnserineME701426112072C012620.75239.1146
L-CYSTEINECysteineME701425594C000970.78120.0123
LEUCINELeucineME7014246106C001232.5130.0874
L-GLUTAMINEGlutamineME7014235961C000640.72145.0616
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME701422439283-0.82189.0877
L-METHIONINEMethionineME7014216137C000731.42148.0439
L-TYROSINETyrosineME7014206057C000823.39180.0666
L-VALINEValineME7014196287C001831.12116.0718
MALATEMalic acidME701418222656C001491.07133.0142
Mono-(2-Ethylhexyl) PhthalateMonoethylhexyl phthalic acidME70141720393C0334313.55277.1435
Mono-(2-Ethylhexyl) Phthalate DimerMonoethylhexyl phthalic acidME70141620393C0334313.62540.331
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME701415185-2.22188.056
N-ACETYL-D-MANNOSAMINEN-Acetyl-mannosamineME701414439281-0.78256.0603
N-ACETYL-HEXOSAMINEN-AcetylhexosamineME701413--0.81220.0823
N-ACETYL-L-ALANINEN-AcetylalanineME70141288064-2.24130.0509
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME70141165065C010421.48174.0405
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME701410439197C002700.8308.0991
NICOTINAMIDENiacinamideME701409936C001531.63121.0409
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME70140822880C122690.75146.0459
PHOSPHOCHOLINECholine phosphateME701406135437-0.73218.0349
PHOSPHO(ENOL)PYRUVIC ACIDPhosphoenolpyruvic acidME7014071005C000740.87166.9752
ProlineProlineME701405145742C001480.79114.0559
Salicylic Acid-D4Salicylic acidME70140446782907-9.95141.0496
SARCOSINE/BETA-ALANINE-ME701403--0.988.0399
Succinic-2,2,3,3-D4 Acid-ME701401--2.28121.0446
SUCCINIC ACID-13C6Succinic acidME7014021110C000422.32121.0327
TAURINETaurineME7014001123C002450.7124.0075
THREONINE/HOMOSERINEThreonine/HomoserineME701399--0.73118.0509
TryptophanTryptophanME7013986305C000787.64203.0824
Tryptophan-2,3,3-D3TryptophanME701397--7.64206.101
URACILUracilME7013961174C001061.42111.02
URATEUric acidME7013951175C003661.87167.0208
URIDINEUridineME7013946029C002992.87243.0619
XANTHINEXanthineME7013931188C003852.51151.026


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