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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-AminophenolME699392491C019871.87110.0606
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME6993541662C037613.01185.0422
4-AMINOBUTANOATEgamma-Aminobutyric acidME699353119C003340.86104.0713
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME699352500C010351.66146.0927
4-HYDROXY-L-PHENYLGLYCINE4-HydroxyphenylglycineME69939136143C123230.95168.0658
4-HYDROXYPROLINEcis-4-HydroxyprolineME699390440015C010150.77132.0657
5-METHYLCYTOSINE HYDROCLORIDE5-MethylcytosineME69938965040C023761.14126.0666
6-DEOXY-HEXOSE-ME699388840-1.07187.0578
ADENINEAdenineME699351190C001471.57136.0621
ADENOSINE 5'-MONOPHOSPHATEAMPME6993876083C000201.67348.0708
ALANINE/SARCOSINEAlanine/SarcosineME699386--0.7290.0556
ALDO/KETO-HEXOSEHexoseME699385--0.76203.0525
ALLANTOINAllantoinME699384204C015510.8159.0515
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE-ME699383--0.96162.0763
ASPARTATEAspartic acidME6993825960C000490.72132.03
Caffeine-D3CaffeineME69935013001298-6.74198.1067
CITRAMALATECitramalic acidME6993811081C008152.23171.0265
CITRATECitric acidME699380311C001581.92215.0164
CYTIDINECytidineME6993496175C004751.68242.0779
CYTOSINECytosineME699379597C003800.81112.051
D-PANTOTHENIC ACIDPantothenic acidME699378988C008645.94220.1185
GLUTARATEGlutaric acidME699377743C004894.66155.0316
guanineGuanineME699329764C00242-152.0553
GUANOSINE 5'-MONOPHOSPHATEGMPME6993766804C001441.95364.0649
HEXOSE-DISACCHARIDEHexose disaccharideME699375--0.91365.1051
HYPOXANTHINEHypoxanthineME699348790C002622.05135.0308
L-ARGININEArginineME6993476322C000620.78175.1191
L-ASPARAGINEAsparagineME6993466267C001520.79133.061
L-CARNITINECarnitineME699345288-1.03162.1126
L-GLUTAMIC ACIDGlutamic acidME69937433032-0.75146.0455
L-GLUTAMINEGlutamineME6993565961C000640.79145.0616
L-HISTIDINEHistidineME6993446274C001350.78156.0769
L-IsoleucineIsoleucineME6993736306C004072.45132.1022
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME699372439283-0.81191.1027
L-METHIONINEMethionineME6993436137C000731.51150.0586
L-PIPECOLIC ACIDPipecolic acidME699371439227C004081.2130.0866
L-PROLINEProlineME699370145742C001480.82116.0712
L-SERINESerineME6993425951C000650.79104.0349
L-TYROSINETyrosineME6993696057C000823.36182.0815
L-VALINEValineME6993576287C001831.21118.0867
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME69936894214C036191217.0685
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME699341185-2.24190.0712
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINEN-6-TrimethyllysineME699340440120C037930.79189.1599
NICOTINAMIDENiacinamideME699339936C001531.75123.0558
ORNITHINEOrnithineME6993676262C000770.81133.0974
PHENETHYLAMINEPhenylethylamineME6993661001C053326.79122.0968
PhenylalaninePhenylalanineME6993386140C000795.57166.0865
Phenylalanine-HCOOH-ME699337--5.57120.0812
PHOSPHOCHOLINECholine phosphateME699336135437-0.8184.0735
PICOLINIC ACIDPicolinic acidME6993651018C101641.27124.0397
PYRIDOXALPyridoxalME6993351050C002501.95168.0658
PYRIDOXAL 5'-PHOSPHATEPyridoxal 5'-phosphateME6993641051C000181.77248.0318
PYRIDOXINEPyridoxineME6993631054C003142.81170.0815
(R)-MALATED-Malic acidME69935592824C004971.13157.0112
S-(5'-ADENOSYL)-L-METHIONINES-AdenosylmethionineME69936234755C000190.8399.1443
S-CARBOXYMETHYL-L-CYSTEINES-Carboxymethyl-cysteineME699361193653C037270.82180.0327
SN-GLYCEROL 3-PHOSPHATEsn-Glycero-3-phosphateME699360439162C000930.74173.0211
THREONINE/HOMOSERINEThreonine/HomoserineME699359--0.73118.0508
TryptophanTryptophanME6993346305C000786.45203.0825
Tryptophan-2,3,3-D3TryptophanME699333--6.44208.1161
Tryptophan-2,3,3-D3-NH3TryptophanME699332--6.44191.0895
Tryptophan-NH3TryptophanME6993316305C000786.45188.0708
URATEUric acidME6993301175C003661.86167.0205
URIDINE-5-MONOPHOSPHATEUMPME6993586030C001051.26325.0429


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]--ME699427--0.87377.0849
4-COUMARATEcis-p-Coumaric acidME699426637542C067388.28163.0398
4-HYDROXYBENZALDEHYDE4-HydroxybenzaldehydeME699425126C006338.03121.0294
4-HYDROXYBENZOATE4-Hydroxybenzoic acidME699424135C001567.37137.0243
6-PHOSPHOGLUCONIC ACID6-Phosphogluconic acidME69942391493C003450.9275.0209
ALDOPENTOSEAldopentoseME699422--0.83149.0451
ASPARAGINEAsparagineME6994216267C001520.71131.046
ASPARTATEAspartic acidME6994045960C000490.72132.03
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL...-ME699420--0.79341.1078
C5-SUGAR ALCOHOLDihydroxyquinolineME699419--0.76151.0607
C6H12O6-HEXOSE/KETOSE/INOSITOLHexoseME699418--0.77179.0556
CYTIDINECytidineME6993996175C004751.68242.0779
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME699417--0.77193.0349
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME699400668C001110.82168.9904
D-RIBOSE 5-PHOSPHATERibose 5-phosphateME699398439167C001170.84229.0112
ETHYLMALONIC ACIDEthylmalonic acidME69941611756-6.03131.0348
GLUCOSE/FRUCTOSE [M+Cl]-HexoseME699415-C00293;C014960.72215.0324
GLYCERIC ACIDGlyceric acidME699414439194C002580.81105.0189
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATEPhosphoglyceric acidME699413--0.73171.006
GLYCOLATEGlycolic acidME699412757C001600.9475.008
GLYOXYLIC ACIDGlyoxylic acidME699411760C000480.8772.9923
HEXOSE ALCOHOL-ME699410--0.82181.0714
HEXOSE-PHOSPHATEHexose 6-phosphateME699409--0.7259.0217
HYPOXANTHINEHypoxanthineME699397790C002622.05135.0308
InosineInosineME6994086021C002940.93267.0715
L-GLUTAMIC ACIDGlutamic acidME69940333032-0.75146.0455
L-GLUTAMINEGlutamineME6994015961C000640.79145.0616
L-SERINESerineME6993965951C000650.79104.0349
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME69939565065C010421.54174.0403
SARCOSINE/BETA-ALANINE-ME699407--0.7288.0398
THREONINE/HOMOSERINEThreonine/HomoserineME699402--0.73118.0508
TryptophanTryptophanME6993946305C000786.45203.0825
UDPUDPME6994066031C000150.81402.9937
URATEUric acidME6993931175C003661.86167.0205
XANTHINEXanthineME6994051188C003852.52151.0258


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