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Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
O-PHOSPHOSERINEPhosphoserineME149390106-0.82186.0163
3-UREIDOPROPIONATEUreidopropionic acidME149298111-1.23133.0608
4-AMINOBUTANOATEgamma-Aminobutyric acidME149299119-0.8104.0707
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME149380185-2.28190.0712
ADENINEAdenineME149318190-1.77136.0618
BETAINEBetaineME149325247-0.81118.0864
CITRATECitric acidME149329311-2.12215.0169
Gallic AcidGallic acidME149345370-7.14171.0349
Hippuric AcidHippuric acidME149355464-7.97180.0654
METHYLMALONATEMethylmalonic acidME149378487-2.88141.0185
1-AMINOCYCLOPROPANE-1-CARBOXYLATE1-Aminocyclopropanecarboxylic acidME149185535-0.74102.0552
CREATINECreatineME149332586-0.88132.077
CREATININECreatinineME149334588-0.89114.0666
CYTOSINECytosineME149337597-0.83112.0507
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME149342668-0.91171.0051
GLYCEROLGlycerolME149351753-0.8115.0394
GUANINEGuanineME149352764-1.4152.0569
HYPOXANTHINEHypoxanthineME149358790-2.01137.0462
KYNURENINEKynurenineME149362846-6.33209.0922
LeucineLeucineME149367857-2.34132.1022
PHENETHYLAMINEPhenylethylamineME1493921001-6.88122.0965
PHOSPHOCHOLINECholine phosphateME1493951014-0.72184.073
PICOLINIC ACIDPicolinic acidME1493961018-1.31124.0398
CITRAMALATECitramalic acidME1493281081-2.34171.0262
SUCCINATESuccinic acidME1494031110-2.29141.016
TAURINETaurineME1494041123-0.71126.0247
THYMINEThymineME1494061135-3.26127.0506
URACILUracilME1494131174-1.37113.0348
URATEUric acidME1494141175-1.85169.0358
ISOCITRIC ACIDIsocitric acidME1493601198-1.19215.0168
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME1492951662-2.98185.0421
3-METHOXYTYRAMINE3-MethoxytyramineME1492961669-6.28168.1018
Acetaminophen/ParacetamolAcetaminophenME1493171983-7.04152.0706
LidocaineLidocaineME1493703676-8.39235.1806
TrazodoneTrazodoneME1494085533-9.83372.1594
4-HYDROXYPROLINEcis-4-HydroxyprolineME1493015810-0.74132.0657
L-CYSTEINECysteineME1493665862-0.75122.0274
NADNAD+ME1493855893-3.78664.1205
ASPARTATEAspartic acidME1493245960-0.72134.0452
L-GLUTAMINEGlutamineME1493695961-0.72147.0767
URIDINEUridineME1494156029-2.81267.0589
ADENOSINE 5'-MONOPHOSPHATEAMPME1493196083-1.79348.0707
3'-CMP3'-CMPME1492946131-1.5324.0588
CMPCMPME1493316131-1.06324.0584
L-METHIONINEMethionineME1493746137-1.34150.0585
PhenylalaninePhenylalanineME1493936140-6.05166.0868
TryptophanTryptophanME1494096305-7.6205.0972
L-IsoleucineIsoleucineME1493716306-2.06132.1022
QUINATEQuinic acidME1493996508-0.91215.0491
Pantothenic AcidPantothenic acidME1493916613-6.6220.1185
5-OXO-L-PROLINEPyroglutamic acidME1493057405-1.89130.0504
DIETHANOLAMINEDiethanolamineME1493418113-0.71106.0863
CITRULLINECitrullineME1493309750-0.77176.1029
Hydroxyhippuric acidHydroxyhippuric acidME14935610253-7.97196.0393
L-CARNITINECarnitineME14936410917-0.9162.1123
2'-DEOXYADENOSINEDeoxyadenosineME14927813730-5.94252.1093
CYTIDINE 5'-DIPHOSPHOCHOLINECDP-cholineME14933613804-0.91489.1165
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME14938822880-0.75148.0604
4-HYDROXY-L-PHENYLGLYCINE4-HydroxyphenylglycineME14930036143-0.96168.0655
XANTHOSINEXanthosineME14941664959-6.1285.0835
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME14937964969-0.71170.0924
5-METHYLCYTOSINE HYDROCLORIDE5-MethylcytosineME14930465040-1.12126.0664
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME14938265065-1.57176.0554
3-AMINO-4-HYDROXYBENZOIC ACID3-Amino-4-hydroxybenzoic acidME14929365083-1.89154.0477
L-CYSTEIC ACIDCysteic acidME14936572886-0.86170.0119
4-O-Methylgallic Acid4-O-Methylgallic acidME14930378016-7.07185.0439
N-ACETYL-L-ALANINEN-AcetylalanineME14938188064-2.38154.0461
(R)-MALATED-Malic acidME14899992824-1.12157.0108
N-ALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME14938692907-1.01189.1234
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME14937794214-1.04217.0682
4-IMIDAZOLEACETIC ACIDImidazoleacetic acidME14930296215-1.1127.0506
L-(+)-Lactic AcidLactic acidME149363107689-0.8591.0391
HYPOTAURINEHypotaurineME149357107812-0.71110.0272
N-ACETYLPUTRESCINEN-AcetylputrescineME149384122356-1.06131.1182
OctanoylcarnitineCAR 8:0ME149389123701-10.29288.2176
GlutathioneGlutathioneME149348124886-1.57330.0724
L-PROLINEProlineME149375145742-0.84116.0708
LevofloxacinOfloxacinME149368149096-8.52362.1517
DodecanoylcarnitineCAR 12:0ME149343168381-12.62344.2797
S-CARBOXYMETHYL-L-CYSTEINES-Carboxymethyl-cysteineME149401193653-0.89180.033
ERYTHRITOLErythritolME149344222285-0.96145.05
SN-GLYCEROL 3-PHOSPHATEsn-Glycero-3-phosphateME149402439162-0.9173.0209
Ribulose 5-PhosphateRibulose 5-phosphateME149400439184C001990.9231.0271
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME149383439197-0.9310.1138
PIPECOLATE/L-PIPECOLIC ACIDPipecolic acidME149397439227-1.17130.0864
D-(+)-RAFFINOSERaffinoseME149338439242-0.97527.159
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME149372439283-0.82191.1031
CYS-GLYCys-GlyME149335439498-0.89179.0486
N-AMIDINO-L-ASPARTATEGuanidinosuccinic acidME149387439918-0.83176.0664
D-GLUCOSAMINE 6-PHOSPHATEGlucosamine 6-phosphateME149340440997-0.85260.0529
TRANS-CINNAMATEtrans-Cinnamic acidME149407444539-9.76149.0601
LysoPC (16:0)LPC 16:0ME149376460602-13.68496.3418
3-SULFINO-L-ALANINE3-Sulfino-alanineME1492971549098-0.85154.0169
DecanoylcarnitineCAR 10:0ME14933910245190-11.47316.2487
Caffeine-D3CaffeineME14932713001298-7.88198.1065
L-Leucine-D10LeucineME14937316213587-2.3142.1651
ALANINE/SARCOSINEAlanine/SarcosineME149320--0.7190.0552
ALDO/KETO-HEXOSEHexoseME149321--0.72203.0523
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE-ME149322--1.04162.0764
ANTHRANILATE/4-AMINOBENZOATE-ME149323--7.96138.0551
Caffeine 13C3CaffeineME149326--7.89198.0985
Creatine-D3CreatineME149333--0.88135.0957
GLUCOSAMINE/MANNOSAMINE-ME149346--0.73180.087
GLUCOSE/FRUCTOSE-PHOSPHATE-ME149347--0.88283.0193
Glutathione Disulfide_R1Oxidized glutathioneME149349--3.99307.083
Glutathione Disulfide_R2Oxidized glutathioneME149350--3.99613.1581
HEXOSE-6-PHOSPHATEHexose 6-phosphateME149353--0.88261.0362
HEXOSE-DISACCHARIDEHexose disaccharideME149354--0.94365.1045
Isobutyrylcarnitine/ButyrylcarnitineCAR 4:0ME149359--7.37232.1541
Isovalerylcarnitine/ValerylcarnitineCAR 5:0ME149361--7.95246.1699
Phenylalanine-HCOOH-ME149394--6.05120.0809
ProprionylcarnitineCAR DC3:0ME149398--6.58218.1385
THREONINE/HOMOSERINEThreonine/HomoserineME149405--0.72120.0657
Tryptophan-2,3,3-D3TryptophanME149410--7.6208.1166
Tryptophan-2,3,3-D3-NH3TryptophanME149411--7.6191.0894
Tryptophan-NH3TryptophanME149412--7.6188.0704


Analysis: Reversed phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
O-PHOSPHOSERINEPhosphoserineME149493106-0.84184.0016
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME149489185-2.28188.0565
ADENINEAdenineME149457190-1.35134.047
CITRATECitric acidME149462311-2.1191.0192
CREATINECreatineME149465586-0.89130.0621
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME149468668-0.89168.9904
GLUTARATEGlutaric acidME149476743-4.65131.0347
GlyceraldehydeGlyceraldehydeME149478751C021540.7389.0237
HYPOXANTHINEHypoxanthineME149483790-2.01135.0306
NICOTINAMIDENiacinamideME149492936-1.53121.0407
2-AMINOETHYL DIHYDROGEN PHOSPHATEPhosphoethanolamineME1494441015-0.7140.0114
CITRAMALATECitramalic acidME1494611081-2.32147.0299
SUCCINATESuccinic acidME1494951110-2.29117.0191
TAURINETaurineME1494991123-0.72124.0073
URACILUracilME1495021174-1.37111.0196
URATEUric acidME1495031175-1.85167.021
XANTHINEXanthineME1495051188-2.48151.0258
3-HYDROXY-3-METHYLGLUTARATE3-Hydroxymethylglutaric acidME1494501662-3161.0456
L-GLUTAMINEGlutamineME1494865961-0.72145.0614
INOSINEInosineME1494846021-6.08267.0729
URIDINEUridineME1495046029-2.81243.0622
ADENOSINE 5'-MONOPHOSPHATEAMPME1494586083-1.78346.055
CMPCMPME1494646131-1.06322.0451
GuanosineGuanosineME1494816802-6.21282.0835
5-OXO-L-PROLINEPyroglutamic acidME1494537405-1.88128.035
2-Hydroxyhippuric acidSalicyluric acidME14944510253-7.22194.0453
Fructose 1,6-bisphosphateFructose 1,6-bisphosphateME14947210267C003540.86338.9878
ALPHA-HYDROXYISOBUTYRIC ACID2-Hydroxyisobutyric acidME14945911671-2.18103.0396
ETHYLMALONIC ACIDEthylmalonic acidME14947111756-6.07131.0347
Mono-(2-Ethylhexyl) Phthalate DimerMonoethylhexyl phthalic acidME14948820393-13.68540.3291
L-GLUTAMIC ACIDGlutamic acidME14948533032-0.74146.0457
D-SACCHARIC ACIDGlucaric acidME14947033037-0.85209.0296
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME14949065065-1.57174.0404
6-PHOSPHOGLUCONIC ACID6-Phosphogluconic acidME14945491493-1.1275.0188
MALATEMalic acidME14948792824-1.12133.0139
GLUTATHIONEGlutathioneME149477124886-1.57306.0752
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME149491439197-0.9308.0989
D-(+)-RAFFINOSERaffinoseME149466439242-0.99503.1585
TARTARIC ACIDTartaric acidME149498444305-1.08149.0087
FUMARATEFumaric acidME149473444972-2.27115.0036
SUCCINIC ACID-13C4Succinic acidME14949616213533-2.29121.0327
CITRIC ACID-13C6Citric acidME14946316217547-2.1197.0395
Salicylic Acid-D4Salicylic acidME14949446782907-10.14141.0494
Ascorbic acidVitamin CME14946054670067-1.18175.0241
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME149467--0.75193.0353
D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATERiboseME149469--0.9229.0111
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME149474--0.75195.0504
GLUCOSE/FRUCTOSE [M+Cl]-HexoseME149475-C002930.73215.0323
GLYCERALDEHYDE/LACTATE-ME149479--1.2389.0237
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATEPhosphoglyceric acidME149480--0.88171.0065
HEXOSE ALCOHOL-ME149482--0.73181.0712
Succinic-2,2,3,3-D4 Acid-ME149497--2.25121.0441
THREONINE/HOMOSERINEThreonine/HomoserineME149500--0.72118.0509
Tryptophan-2,3,3-D3TryptophanME149501--7.6206.101


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