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Analysis: ESI Positive mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1,2-Benzisothiazolin-3-one1,2-Benzisothiazol-3(2H)-oneME10384017520-9.95152.0166
1-AMINOCYCLOPROPANE-1-CARBOXYLATE1-Aminocyclopropanecarboxylic acidME103841535C012340.72102.0554
4-AMINOBUTANOATEgamma-Aminobutyric acidME103842119C003340.78104.071
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME103843500C010351.62146.0925
4-HYDROXY-L-PHENYLGLYCINE4-HydroxyphenylglycineME10384436143C123230.81168.0658
4-HYDROXYPROLINEcis-4-HydroxyprolineME103845440015C010150.73132.0658
6C-SUGAR ALCOHOL-ME103846--0.73205.0687
ADENINEAdenineME103847190C001471.5136.0618
ADENOSINEAdenosineME10384860961C002125.64290.0856
ADENOSINE 5'-MONOPHOSPHATEAMPME1038496083C000201.67348.0704
ALANINE/SARCOSINEAlanine/SarcosineME103850--0.7190.0553
ALDO/KETO-HEXOSEHexoseME103851--0.76203.053
ALDOPENTOSEAldopentoseME103852--0.8173.0428
ALLANTOINAllantoinME103853204C015510.79159.0516
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE-ME103854--0.81162.0763
ASPARTATEAspartic acidME1038555960C000490.7134.0449
BETAINEBetaineME103856247C007190.86118.0866
Caffeine-D3CaffeineME10385713001298-7.89198.1067
CITRATECitric acidME103858311C001581.93215.0167
CITRULLINECitrullineME1038599750C003270.76176.1035
CREATINECreatineME103860586C003000.99132.0773
CYS-GLYCys-GlyME103861439498-0.87179.0476
CYTOSINECytosineME103862597C003800.81112.0509
DEOXYCARNITINE3-DehydroxycarnitineME103864725C055431.35146.1175
D-(+)-RAFFINOSERaffinoseME103863439242C004920.82527.1598
FERULATEtrans-Ferulic acidME103865445858C014948.37195.065
GLUCOSAMINE/MANNOSAMINE-ME103866--0.75180.0868
GLUCOSE/FRUCTOSE-PHOSPHATE-ME103867--0.72283.0193
GUANOSINE 5'-MONOPHOSPHATEGMPME1038686804C001441.96364.0646
HEXOSE-6-PHOSPHATEHexose 6-phosphateME103869208C029650.78261.0374
HEXOSE-DISACCHARIDEHexose disaccharideME103870--0.89365.1048
HYPOXANTHINEHypoxanthineME103871790C002622.05137.0459
L-2-PHOSPHOGLYCERIC ACID2-Phosphoglyceric acidME103872439278-0.76187.0006
LEUCINELeucineME1038736106C001232.48132.1022
L-GLUTAMINEGlutamineME1038745961C000640.72147.0764
L-IsoleucineIsoleucineME1038756306C004072.18132.1023
L-Leucine-D10LeucineME10387616213587-2.45142.1648
L-METHIONINEMethionineME1038776137C000731.41150.0587
L-PROLINEProlineME103878145742C001480.81116.071
L-TYROSINETyrosineME1038796057C000823.36182.0815
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE-ME103880--1.1118.0866
LysoPC (16:0)LPC 16:0ME103881460602C0423013.66496.3384
LysoPE (18:1)LPE 18:1ME1038829547071-13.66480.3073
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME103884185-2.2190.0709
N-ACETYL-L-ALANINEN-AcetylalanineME10388588064-2.15154.0476
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME103886439197C002700.79310.114
N-ACETYLPUTRESCINEN-AcetylputrescineME103887122356C027141.15131.118
NALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME10388892907C129891.05189.1238
NICOTINAMIDE MONONUCLEOTIDENicotinamide ribotideME10388914180C004551.13335.0637
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME10389022880C122690.75148.0608
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME10388364969C011520.72170.0926
Pantothenic AcidPantothenic acidME103891988C008646.62220.1179
PHENETHYLAMINEPhenylethylamineME1038921001C053326.86122.0967
PhenylalaninePhenylalanineME1038936140C000796.2166.0864
Phenylalanine-HCOOH-ME103894--6.2120.081
PHOSPHOCHOLINECholine phosphateME103895135437-0.72184.0737
PICOLINIC ACIDPicolinic acidME1038961018C101641.37124.0398
PIPECOLATE/L-PIPECOLIC ACIDPipecolic acidME103897439227C004081.27130.0867
QUINATEQuinic acidME1038986508C002960.82193.0713
(R)-MALATED-Malic acidME10383992824C004971.07157.0111
S-(5'-ADENOSYL)-L-METHIONINES-AdenosylmethionineME10389934755C000190.8399.1456
SUCCINATESuccinic acidME1039001110C000422.29141.016
THREONINE/HOMOSERINEThreonine/HomoserineME103901--0.73120.0658
TRANS-CINNAMATEtrans-Cinnamic acidME103902444539C004239.77149.0597
TryptophanTryptophanME1039036305C000787.64205.0971
Tryptophan-2,3,3-D3TryptophanME103904--7.62208.1162
Tryptophan-2,3,3-D3-NH3TryptophanME103905--7.63191.0893
Tryptophan-NH3TryptophanME1039066305C000787.64188.071
URACILUracilME1039071174C001061.37113.0348
URATEUric acidME1039081175C003661.86169.0359
URIDINEUridineME1039096029C002992.84267.0587
URIDINE-5-MONOPHOSPHATEUMPME1039106030C001051.25325.0427


Analysis: ESI Negative mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2,5-DIHYDROXYBENZOATEGentisic acidME1039113469C006287.48153.0188
3-(2-HYDROXYPHENYL)PROPANOATE3-(2-Hydroxyphenyl)propanoic acidME103912873C011988.73165.0553
3,4-DIHYDROXYPHENYLACETATE3,4-Dihydroxybenzeneacetic acidME103913547C011617.04167.0329
3'-CMP3'-CMPME1039146131C058221.6322.0446
3-METHYL-2-OXOVALERIC ACID3-Methyl-2-oxovaleric acidME10391547C034656.71129.0558
4-METHYL-2-OXO-PENTANOIC ACIDKetoleucineME10391670C002337.31129.0558
5-OXO-L-PROLINEPyroglutamic acidME1039177405C018791.81128.035
6-PHOSPHOGLUCONIC ACID6-Phosphogluconic acidME10391891493C003450.78275.0182
ADENINEAdenineME103919190C001471.5134.047
ADENOSINEAdenosineME10392060961C002125.67266.0897
ADENOSINE 5'-MONOPHOSPHATEAMPME1039216083C000201.69346.0545
ADP_1ADPME1039226022C000081.13426.0223
ADP_2ADPME1039236022C000080.84426.0217
ALDOPENTOSEAldopentoseME103924--0.75149.0451
ALPHA-KETOGLUTARIC ACID2-Oxoglutaric acidME10392551C000261.3145.0143
ASPARAGINEAsparagineME1039266267C001520.7131.0461
ASPARTATEAspartic acidME1039275960C000490.72132.0299
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL...-ME103928--0.79341.1074
C6H12O6-HEXOSE/KETOSE/INOSITOLHexoseME103929--0.74179.0558
CITRATECitric acidME103930311C001581.95191.0194
CITRIC ACID-13C6Citric acidME10393116217547-1.95197.0399
CMPCMPME1039326131C000551.11322.0446
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME103933--0.72193.0346
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME103934668C001110.74168.9906
DISACCHARIDE (6C/6C)-ME103935--0.8377.0848
D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATERiboseME103936--0.73229.0119
D-SACCHARIC ACIDGlucaric acidME10393733037C008180.72209.0301
Erythrose 4-PhosphateErythrose 4-phosphateME103938122357C002790.74199.001
Fumaric AcidFumaric acidME103939444972C001222.07115.0035
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME103940--0.73195.0509
Glucose 1-PhosphateGlucose 1-phosphateME10394165533C114500.73259.0227
GLUCOSE/FRUCTOSE [M+Cl]-HexoseME103942--0.73215.0326
GLUTARATEGlutaric acidME103943743C004894.68131.0348
GLUTATHIONEGlutathioneME103944124886C000511.62306.0769
GlyceraldehydeGlyceraldehydeME103945751C021540.7489.0238
GLYCERIC ACIDGlyceric acidME103946439194C002580.8105.0188
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATEPhosphoglyceric acidME103947--0.73171.0059
GLYCOLATEGlycolic acidME103948757C001600.8375.008
GuanosineGuanosineME1039496802C003876.23282.0844
GUANOSINE 5'-MONOPHOSPHATEGMPME1039506804C001441.99362.0517
HEXOSE ALCOHOL-ME103951--0.73181.0714
InosineInosineME1039526021C002940.8267.0721
INOSINEInosineME1039536021C002946.11267.0723
L-2-PHOSPHOGLYCERIC ACID2-Phosphoglyceric acidME103954439278-0.73184.9849
L-GLUTAMINEGlutamineME1039555961C000640.72145.0615
Linoleic Acid (18:2)Linoleic acidME1039565280450C0159516.23279.2328
L-METHIONINEMethionineME1039576137C000731.43148.0439
L-TYROSINETyrosineME1039586057C000823.39180.0668
MALATEMalic acidME103959222656C001490.9133.0139
MALONATEMalonic acidME103960867C003831.19103.0032
Mono-(2-Ethylhexyl) PhthalateMonoethylhexyl phthalic acidME10396120393C0334313.54277.1447
Mono-(2-Ethylhexyl) Phthalate DimerMonoethylhexyl phthalic acidME10396220393C0334313.65540.3293
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME103963185-2.23188.0558
NALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME10396492907C129891.34187.1089
NICOTINATENicotinic acidME103965938C002531.36122.0244
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME10396622880C122690.74146.0458
N-METHYL-L-GLUTAMATEN-Methyl-glutamic acidME103967439377C010460.79160.0612
ProlineProlineME103968145742C001480.8114.0559
QUINATEQuinic acidME1039696508C002960.8191.0557
Salicylic Acid-D4Salicylic acidME10397046782907-9.93141.0496
SARCOSINE/BETA-ALANINE-ME103971--0.7288.0398
SUCCINATESuccinic acidME1039721110C000422.3117.0193
SUCCINIC ACID-13C6Succinic acidME103973--2.31121.0325
THREONINE/HOMOSERINEThreonine/HomoserineME103974--0.72118.0509
TRANS-ACONITATEtrans-Aconitic acidME103975444212C023413.22173.0089
TryptophanTryptophanME1039766305C000787.64203.0821
UDPUDPME1039776031C000150.86402.993
URACILUracilME1039781174C001061.34111.0197
URATEUric acidME1039791175C003661.88167.021
URIDINEUridineME1039806029C002992.87243.0614
URIDINE-5-MONOPHOSPHATEUMPME1039816030C001051.27323.028


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