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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
2-hydroxyglutarate+Na-ME236822--1.49171.0262
2-Hydroxyphenylalanine;L-TYROSINE-ME236823--3.33182.0810
3'-CMP3'-CMPME2368246131-1.62324.0584
3-UREIDOPROPIONATEUreidopropionic acidME236825111-1.33133.0600
4-AMINOBUTANOATE (GABA);2-AMINO-2-METHYLPROPANOATE...gamma-Aminobutyric acidME236826--0.77104.0710
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME236827500-1.55146.0922
5-AMINOLEVULINIC ACID;4-HYDROXYPROLINE;trans-4-Hyd...5-Amino-levulinic acidME2368281375810-0.72132.0654
5'-DEOXYADENOSINE5'-DeoxyadenosineME236829439182-6.05252.1087
5-HYDROXYINDOLEACETATE5-Hydroxyindoleacetic acidME2368301826-7.29192.0688
5-HYDROXY-L-TRYPTOPHAN5-Hydroxy-tryptophanME236831144-6.74221.0918
5-Hydroxymethyl-2-furaldehyde-ME236832237332-0.69127.0390
5-Hydroxy-N-formylkynurenine5-Hydroxy-N-formylkynurenineME236833440744-11.14253.0814
5-OXO-L-PROLINE;Pyroglutamic AcidPyroglutamic acidME23683474057405-1.75130.0499
6C-SUGAR ALCOHOL_R1-ME236835--0.79205.0728
6C-SUGAR ALCOHOL_R2-ME236836--0.70205.0679
ALANINE/SARCOSINEAlanine/SarcosineME236837--0.7090.0554
ALDO/KETO-HEXOSEHexoseME236838--0.69203.0523
AllopurinolAllopurinolME2368392094-6.09137.0457
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE;L-2-Aminoa...-ME236840--0.84162.0761
Anthranilate2-Aminobenzoic acidME236841227-8.62120.0445
ASPARTATEAspartic acidME2368425960-0.69134.0448
BOC-D-Phenylalanine-ME236843637610-11.42166.0861
BOC-L-Tyrosine_R1-ME236844--10.00182.0810
BOC-L-Tyrosine_R2-ME236845--10.00304.1149
BUTYROBETAINE3-DehydroxycarnitineME236846725C011811.25146.1174
ButyrylcarnitineCAR(4:0)ME236847213144-7.51232.1540
Caffeine-D3-ME23684813001298-7.88198.1062
CholineCholineME236849305-0.83104.1073
Citrate+Na;CITRATE-ME236853--1.85215.0158
Citrate+NH3-ME236854--1.85210.0605
Citrate source fragment (+H and + NH3)-ME236850--1.84129.0188
Citrate source fragment (+NH3)_R1-ME236851--1.85175.0235
Citrate source fragment (+NH3)_R2-ME236852--1.85157.0132
CITRULLINECitrullineME2368559750-0.75176.1028
CMPCMPME2368566131-1.00324.0585
CREATINECreatineME236857586-0.88132.0767
Creatine-D3-ME236858--0.88135.0956
Cyclic-ADP RiboseCyclic ADP-riboseME236859123847-3.17542.0678
CYS-GLYCys-GlyME236860439498-0.90179.0482
CYTIDINECytidineME2368616175-1.51244.0924
CYTIDINE 5'-DIPHOSPHOCHOLINECytidine 5'-diphosphocholineME23686213804-0.86489.1140
CYTOSINE_R1CytosineME236863597-0.84112.0508
CYTOSINE_R2CytosineME236864597-0.98112.0508
DIETHANOLAMINEDiethanolamineME2368668113-0.85106.0865
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME236867668-0.65171.0056
DL-5-HYDROXYLYSINE5-HydroxylysineME2368681029-0.62163.1075
D-(+)-RAFFINOSERaffinoseME236865439242-1.14527.1576
D-Ribose;ALDOPENTOSERiboseME2368691097565707-0.74173.0420
D-SACCHARIC ACIDGlucaric acidME23687033037-0.88233.0243
ETHANOLAMINE PHOSPHATE;2-AMINOETHYL DIHYDROGEN PHO...PhosphoethanolamineME23687110151015-0.66142.0261
Formyl-5-hydroxykynurenamineFormyl-5-hydroxykynurenamineME236872440743-11.14209.0916
FormylkynurenineN-Formyl-L-kynurenineME236873910-10.67237.0866
GLUCOSE/FRUCTOSE-PHOSPHATE-ME236874--0.68283.0185
Glutathione DisulfideOxidized glutathioneME23687565359-3.86307.0827
Glycerophosphocholinesn-Glycero-3-phosphocholineME23687671920-0.75258.1096
GLYCINEGlycineME236877750-0.6676.0399
Glycyl-L-leucine_R1Gly-LeuME23687892843-6.80189.1230
Glycyl-L-leucine_R2Gly-LeuME23687992843-6.50189.1230
HEXOSE-DISACCHARIDE;Lactose+Na-ME236880--0.77365.1048
Hippuric AcidHippuric acidME236881464-7.89180.0701
HYPOTAURINEHypotaurineME236882107812-0.70110.0273
ISOCITRIC ACID_R1Isocitric acidME2368831198-1.12215.0158
ISOCITRIC ACID_R2Isocitric acidME2368841198-1.10193.0357
Isocytosine2-Amino-4-hydroxypyrimidineME23688566950-1.51112.0508
Isovalerylcarnitine;ValerylcarnitineCAR 4:0;3MeME236886--7.99246.1696
L-ARGININEArginineME2368876322-0.68175.1187
L-ASPARAGINEAsparagineME2368886267-0.70133.0608
L-CYSTATHIONINECystathionineME236889439258-0.87223.0744
L-CYSTEINECysteineME2368905862-0.70122.0272
L-CystineCystineME23689167678-0.71241.0308
Leu Pro_R1Leu-ProME236892--7.31229.1542
Leu Pro_R2Leu-ProME236893--7.16229.1542
L-GLUTAMINEGlutamineME2368945961-0.71147.0762
L-HISTIDINEHistidineME2368956274-0.68156.0766
L-IsoleucineIsoleucineME2368966306-2.20132.1019
L-KYNURENINEKynurenineME236897161166-6.49209.0918
L-LEUCINELeucineME236898857-2.51132.1019
L-Leucine 13C6LeucineME236899--2.52138.1220
L-Leucine-D10-ME23690016213587-2.48142.1646
L-LYSINE_R1LysineME2369015962-0.62147.1126
L-LYSINE_R2LysineME2369025962-0.76147.1176
L-METHIONINEMethionineME2369036137-1.37150.0582
L-Phenylalanine 13C6PhenylalanineME236904--6.27172.1061
L-PROLINEProlineME236905145742-0.87116.0708
L-SERINESerineME2369065951-0.69106.0502
L-Tyrosine 13C6TyrosineME236907--3.32188.1009
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE;BETAINE-ME236908--1.03118.0864
LysoPC (16:1)LPC 16:1ME23690924779461-12.70494.3232
Methionine SulfoxideMethionine sulfoxideME236910847-0.75166.0531
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME23691194214-1.03217.0681
N-Acetyl-ArginineN-AcetylarginineME23691367427-1.54217.1292
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME236914185-2.13190.0708
N-ACETYL-HEXOSAMINE-ME236915--0.79244.0786
N-ACETYL-L-ALANINE;3-AMINO-5-HYDROXYBENZOIC ACID-ME236916--2.19154.0473
N-ACETYL-L-ASPARTIC ACID_R1N-Acetylaspartic acidME23691765065-1.42176.0551
N-ACETYL-L-ASPARTIC ACID_R2N-Acetylaspartic acidME23691865065-1.53176.0551
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME236919439197-0.79310.1125
N-ACETYLPUTRESCINEN-AcetylputrescineME236920122356-1.08131.1178
N-ALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME23692192907-1.24189.1229
N-BOC-L-Aspartic Acid_R1-ME236922--8.50134.0447
N-BOC-L-Aspartic Acid_R2-ME236923--8.51256.0785
N-BOC-L-tert-Leucine-ME2369242734668-10.88132.1018
N-BOC-L-Tryptophan_R1-ME236925--11.45205.0969
N-BOC-L-Tryptophan_R2-ME236926--11.45327.1307
N-Butylbenzenesulfonamide-ME23692719241-11.88214.0892
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINEN-6-TrimethyllysineME236928440120-0.70189.1597
NICOTINAMIDE MONONUCLEOTIDENicotinamide ribotideME23692914180-1.05335.0631
NICOTINAMIDE;NIACINAMIDENiacinamideME236930936-1.55123.0555
N-METHYL-D-ASPARTIC ACID;O-ACETYL-L-SERINE;L-GLUTA...N-Methyl-D-aspartic acidME236931--0.74148.0603
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME23691264969-0.70170.0922
ORNITHINEOrnithineME2369326262-0.61133.0970
OrthophosphatePhosphoric acidME2369331061-0.7298.9846
Pantothenic AcidPantothenic acidME2369346613-6.63220.1176
PEG n5Pentaethylene glycolME23693562551-7.07261.1305
PhenylalaninePhenylalanineME2369366140-6.27166.0861
Phe-PhePhe-PheME23693765104-8.90313.1537
PHOSPHOCHOLINECholine phosphateME2369381014-0.72184.0729
ProprionylcarnitineCAR DC3:0ME236939107738-6.75218.1385
PUTRESCINEPutrescineME2369401045-0.5689.1079
PYRIDOXALPyridoxalME2369411050-1.81168.0649
PYRIDOXAMINEPyridoxamineME2369421052-0.63191.0764
PYRIDOXINEPyridoxineME2369431054-2.85170.0805
QUINATEQuinic acidME2369446508-0.89215.0483
RIBOFLAVIN_R1RiboflavinME236945493570-7.98377.1448
RIBOFLAVIN_R2RiboflavinME236946493570-7.97377.1421
Ribulose 5-PhosphateRibulose 5-phosphateME236947439184C001990.70231.0261
(R)-MALATED-Malic acidME23682192824-1.06157.0110
S-CARBOXYMETHYL-L-CYSTEINES-Carboxymethyl-cysteineME236948193653-0.75180.0325
SEROTONIN-NH3SerotoninME2369495202-6.77160.0755
Source Fragment TRP-ME236950--7.67118.0653
SPERMIDINESpermidineME2369511102-0.56146.1650
SPERMINESpermineME2369521103-0.69203.2228
TAURINETaurineME2369531123-0.69126.0220
THREONINE/HOMOSERINEThreonine/HomoserineME236954--0.71120.0656
TRANS-CINNAMATEtrans-Cinnamic acidME236955444539-9.76149.0595
TryptophanTryptophanME2369566305-7.64205.0970
Tryptophan-2,3,3-D3TryptophanME236957--7.64208.1159
URACIL;UracilUracilME2369581174-1.31113.0348
URIDINEUridineME2369596029-2.73267.0583


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
2-AMINOETHYL DIHYDROGEN PHOSPHATE;ETHANOLAMINE PHO...PhosphoethanolamineME23696010151015-0.69140.0118
2-hydroxyglutarate2-Hydroxyglutaric acidME23696143-1.50147.0300
3-Aminosalicylic acid3-Aminosalicylic acidME23696268443-11.07152.0353
3'-CMP3'-CMPME2369636131-1.44322.0445
3-SULFINO-L-ALANINE3-Sulfino-alanineME2369641549098-0.73152.0023
4-oxoproline;5-OXO-L-PROLINE4-Oxo-prolineME2369651075417405-1.77128.0352
6-PHOSPHOGLUCONIC ACID6-Phosphogluconic acidME23696691493-0.71275.0177
ADENINEAdenineME236967190-1.44134.0473
ADPADPME2369686022-1.05426.0223
ASCORBIC ACID-2HVitamin CME23696954670067-0.99173.0081
ASPARAGINEAsparagineME2369706267-0.69131.0463
ASPARTATEAspartic acidME23697183887-0.70132.0303
BOC-L-Tyrosine_R1-ME236972--10.00206.0458
BOC-L-Tyrosine_R2-ME236973--10.00280.1189
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL...-ME236974--0.85341.1086
C5-SUGAR ALCOHOL-ME236975--0.74151.0611
C6H12O6-HEXOSE/KETOSE/INOSITOL-ME236976--0.70179.0561
CARNOSINECarnosineME236977439224-0.70225.0992
CITRATECitric acidME236978311-1.86191.0197
CMPCMPME2369796131-1.02322.0443
CREATINECreatineME236980586-0.89130.0621
Creatine-D3-ME236981--0.89133.0811
Cyclic ADP-riboseCyclic ADP-riboseME236982123847-3.23540.0534
CYS-GLYCys-GlyME236983439498-0.89177.0338
CYTIDINECytidineME2369846175-1.53242.0783
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME236985--0.73193.0353
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTU...-ME236986--0.94193.0357
DIHYDROXYACETONE PHOSPHATEDihydroxyacetone phosphateME236987668-0.71168.9907
DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose-ME236988--0.74377.0859
Docosahexaenoic Acid (22:6);Docosahexanoic AcidDHAME236989445580-15.73327.2326
D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATERiboseME236990--0.71229.0117
D-SACCHARIC ACIDGlucaric acidME23699133037-0.75209.0303
Fumaric AcidFumaric acidME236992444972C001221.98115.0034
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME236993--0.74195.0510
GLUCOSE/FRUCTOSE_R1HexoseME236994-C00293/C014960.70215.0329
GLUCOSE/FRUCTOSE_R2HexoseME2369955793-0.70217.0316
GLUTATHIONEGlutathioneME236996124886-1.55306.0765
GLYCERIC ACIDGlyceric acidME236997439194-0.75105.0172
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE-ME236998--0.70171.0062
GLYCOLATEGlycolic acidME236999757-0.8775.0082
GuanosineGuanosineME2370006802-6.23282.0842
HOMOCYSTEINEHomocysteineME237001778-1.16134.0291
INDOLE-3-ACETATEIndoleacetic acidME237002802-9.14174.0560
ISOCITRIC ACIDIsocitric acidME2370031198-1.14191.0196
LACTATELactic acidME237004612-1.2089.0239
LACTATE-dimer-ME237005--1.21201.0380
L-ARGININEArginineME2370066322-0.69173.1043
L-CYSTATHIONINECystathionineME237007439258-0.72221.0602
L-CYSTEINECysteineME2370085862-0.74120.0125
LEUCINELeucineME237009857-2.50130.0871
L-GLUTAMIC ACID;N-METHYL-D-ASPARTIC ACID;O-ACETYL-...Glutamic acidME237010--0.74146.0458
L-GLUTAMINEGlutamineME2370115961-0.72145.0619
L-HISTIDINEHistidineME2370126274-0.68154.0622
L-ISOLEUCINEIsoleucineME2370136306-2.27130.0871
L-KYNURENINEKynurenineME237014161166-6.50207.0776
LL-2,6-DIAMINOHEPTANEDIOATE2,6-Diaminopimelic acidME237015439283-0.82189.0881
L-LYSINELysineME2370165962-0.66145.0983
L-METHIONINEMethionineME2370176137-1.38148.0437
L-Phenylalanine-13C6PhenylalanineME23701871309396-6.27170.0918
L-SERINESerineME2370195951-0.68104.0352
L-TYROSINETyrosineME2370206057-3.35180.0666
L-Tyrosine-13C6TyrosineME23702112144755-3.35186.0866
L-VALINEValineME2370226287-1.10116.0713
MALATEMalic acidME23702392824-1.23133.0144
MALATE;OXALOACETATE+2H-HMalic acidME23702492824-1.05133.0144
Mannitol;HEXOSE ALCOHOLMannitolME23702562516-0.73181.0717
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME237026185-2.15188.0564
N-ACETYL-HEXOSAMINE-ME237027--0.80220.0825
N-ACETYL-L-ALANINEN-AcetylalanineME23702888064-2.19130.0507
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME23702965065-1.43174.0406
N-ACETYL-L-LEUCINEN-AcetylleucineME23703070912-7.56172.0978
N-ACETYLNEURAMINATEN-Acetylneuraminic acidME237031439197-0.79308.0987
NALPHA-ACETYL-L-LYSINEN(2)-AcetyllysineME23703292907-1.24187.1086
N-BOC-L-Aspartic Acid_R1-ME237033--8.50232.0825
N-BOC-L-Aspartic Acid_R2-ME237034--8.50158.0094
N-BOC-L-tert-Leucine_R1-ME237035--10.87156.0666
N-BOC-L-tert-Leucine_R2-ME237036--10.87230.1396
N-BOC-L-Tryptophan_R1-ME237037--11.45229.0617
N-BOC-L-Tryptophan_R2-ME237038--11.45303.1349
N-formyl-L-methionineN-FormylmethionineME237039439750-6.94176.0387
Nicotinamide ribotideNicotinamide ribotideME23704014180-1.07379.0545
N-METHYL-L-GLUTAMATE;ALPHA-AMINOADIPATE;L-2-Aminoa...N-Methyl-glutamic acidME237041--0.82160.0614
Pantothenic AcidPantothenic acidME2370426613-6.63218.1033
PHOSPHOCHOLINECholine phosphateME2370431014-0.73218.0322
S-(5'-ADENOSYL)-L-HOMOCYSTEINES-AdenosylhomocysteineME237044439155-4.64383.1139
Salicylic Acid-D4Salicylic acidME23704546782907-9.94141.0496
SARCOSINE/BETA-ALANINE_R1-ME237046--0.8788.0399
SARCOSINE/BETA-ALANINE_R2-ME237047--0.7488.0400
S-CARBOXYMETHYL-L-CYSTEINES-Carboxymethyl-cysteineME237048193653-0.74178.0182
SUCCINATESuccinic acidME2370491110-2.25117.0192
Succinic-2,2,3,3-D4 Acid-ME237050--2.21121.0444
SulfoacetaldehydeSulfoacetaldehydeME237051160226-0.69122.9758
TAURINETaurineME2370521123-0.68124.0072
THREONINE/HOMOSERINEThreonine/HomoserineME237053--0.73118.0508
TryptophanTryptophanME2370546305-7.64203.0827
Tryptophan-2,3,3-D3TryptophanME237055--7.64206.1013
UDPUDPME2370566031C000150.92402.9946
UracilUracilME2370571174-1.29111.0201
URIDINEUridineME2370586029-2.76243.0620
XANTHINEXanthineME2370591188-2.40151.0261


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