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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
1-Methylnicotinamide1-Methyl nicotinamideME396681--20.9137.071
25-hydroxycholesterol25-HydroxycholesterolME396654--357403.3582
2-Quinolinecarboxylic acidQuinaldic acidME396605--124.3174.0549
3-Methoxytyrosine3-MethoxytyrosineME396634--21.8212.0917
5-Hydroxytryptophan5-Hydroxy-tryptophanME396576--25.6221.092
5-Methylcytosine5-MethylcytosineME396659--380126.0662
Acetamidobutanoate-ME396616--23.4146.0812
AcetylcarnitineCAR 2:0ME396582--21.9204.1231
AcetylcholineAcetylcholineME396643--21.6146.1175
AcetyllysineN(2)-AcetyllysineME396628--28189.1233
AcetylphenylalanineN-AcetylphenylalanineME396631--23.5208.0969
Acetyltryptophan-ME396639--116.2247.1075
AdenineAdenineME396660--27.6136.062
Adenosine monophosphateAMPME396669--27.4348.0702
AldosteroneAldosteroneME396652--222.5361.2003
Aminohydroxybenzoate-ME396674--26.2154.0499
Aminophenol (2 3 or 4)-ME396602--20.4110.06
AspartateAspartic acidME396612--24.8134.0448
BetaineBetaineME396579--21.3118.0862
BilirubinBilirubinME396597--228.2585.2707
BiliverdinBiliverdinME396596--248583.2546
Biotin (B7)BiotinME396598--72.1245.095
ButyrylcarnitineCAR 4:0ME396584--27.8232.154
CadaverineCadaverineME396601--151.3103.1233
CaffeineCaffeineME396595--50.1195.0877
CarnitineCarnitineME396580--20.5162.1125
CitrullineCitrullineME396624--21.2176.103
CortisolCortisolME396653--294.4363.2158
Creatine PhosphatePhosphocreatineME396633--23.2212.043
CreatinineCreatinineME396607--21.1114.0661
CystathionineCystathionineME396636--152.5223.0748
CystineCystineME396638--22.7241.031
CytidineCytidineME396663--20.7244.0927
Cytidine monophosphateCMPME396667--26.2324.0587
CytosineCytosineME396656--21.4112.0505
DecanoylcarnitineCAR 10:0ME396645--231.2316.248
Dihydrouracil (5 6)DihydrouracilME396657--170.3115.0502
Diisopropylphthalate-ME396678--264.6251.1276
Disaccharide (Lactose); Trehalose-ME396577--22.5343.1233
DopamineDopamineME396619--26.2154.0863
EpinephrineEpinephrineME396627--26.4184.0962
Ethanolamine PhosphatePhosphoethanolamineME396672--29.9142.0264
Flavin adenine dinucleotide (FAD)FADME396691--401.4786.1652
GlutamineGlutamineME396572--21.1147.0761
Glycerophosphocholinesn-Glycero-3-phosphocholineME396585--21.3258.1091
GuanineGuanineME396662--22.1152.0567
GuanosineGuanosineME396666--23.1284.0989
Guanosine monophosphateGMPME396670--31364.0647
HexanoylcarnitineCAR 6:0ME396586--125260.1856
HippurateHippuric acidME396594--64.2180.0656
HistidinolL-HistidinolME396615--39.7142.0975
HomocysteineHomocysteineME396613--22.4136.0426
Hydroxynicotinate-ME396682--25.9140.0342
HypoxanthineHypoxanthineME396661--24.4137.0457
Indole ethanol (Tryptophanol)TryptophanolME396620--70.6162.0913
Indoxyl sulfateIndoxyl sulfateME396676--381.4214.0171
Kynurenic acidKynurenic acidME396629--43.8190.0498
KynurenineKynurenineME396632--27.8209.0921
LanosterolLanosterolME396655--407.5427.3935
LauroylcarnitineCAR 12:0ME396646--315.8344.2792
LeuIso-ME396571--24.5132.1019
LysoPC(14:0)LPC 14:0ME396647--307.1468.3081
LysoPC(16:0)LPC 16:0ME396589--295496.3393
LysoPC(18:0)LPC 18:0ME396649--327.9524.3693
LysoPC(OP-16:1)-ME396648--311.6480.3446
LysoPE(18:0)LPE 18:0ME396588--313.8482.3217
LysoPE(20:1)LPE 20:1ME396591--321508.3387
LysoPE(20:3)LPE 20:3ME396590--323.3504.3064
MelatoninMelatoninME396637--46.4233.1283
Menatetrenone - Vitamin MK4-ME396690--310.2445.312
Methionine sulfoximineMethionine sulfoximineME396626--26181.0641
Methoxytyramine (3 or 4)-ME396621--49.9168.1019
MethyladenosineMethyladenosineME396665--21.4282.1194
MethylhippurateMethyl hippurateME396675--24.1194.0812
MethylhistidineMethylhistidineME396622--19170.0924
MethyloxindoleIndolecarbinol-ME396618--27148.0756
N-AcetylputrescineN-AcetylputrescineME396604--20.5131.1179
N-AcetylserineN-AcetylserineME396617--21.6148.0603
N-AcetylserotoninN-AcetylserotoninME396635--77.7219.1128
Nicotinamide (B3)NiacinamideME396679--22.7123.0552
Nicotinate (B3)Nicotinic acidME396680--22.7124.0393
N-Methyl-glutamateN-Methyl-glutamic acidME396573--13.6162.0761
N-methyltryptamineN-MethyltryptamineME396623--436.8175.123
OctanoylcarnitineCAR 8:0ME396644--58.1288.2168
PalmitoylcarnitineCAR 16:0ME396587--338.5400.3419
Pantothenic acid (B5)Pantothenic acidME396688--25.9220.1177
PhenylalaninePhenylalanineME396574--28.1166.0863
PhosphocholineCholine phosphateME396581--21.9184.0734
PipecolatePipecolic acidME396611--23130.0862
PirimicarbPirimicarbME396677--190.3239.1486
ProlineProlineME396608--22.3116.0705
PropionylcarnitineCAR 3:0ME396583--24218.1387
PurinePurineME396658--381.6121.0508
Pyridoxal (B6)PyridoxalME396683--21.5168.0655
PyridoxaminePyridoxamineME396684--25.7169.0971
Pyridoxate4-Pyridoxic acidME396687--25.3184.0603
Pyridoxine (B6)PyridoxineME396685--25.7170.0812
Pyrogluamate (Oxoproline)-ME396570--22.4130.0499
QuinolineQuinolineME396603--30.3130.0651
Riboflavin (B2)RiboflavinME396600--55.1377.1453
Ribose 5-phosphateRibose 5-phosphateME396641--298231.0274
S-adenosylmethionineS-AdenosylmethionineME396640--18399.1442
SerineSerineME396606--20.4106.0495
SerotoninSerotoninME396625--23.8177.1022
SorbateSorbic acidME396671--26.4113.0596
SpermidineSpermidineME396569--17.5146.1651
SphinganineSphinganineME396651--255302.305
SphingosineSphingosineME396650--342300.2895
Tartaric acidTartaric acidME396673--314.9151.0242
TaurineTaurineME396610--20.1126.0219
Tetrasaccharide (Glycogen Stachyose)-ME396642--22667.2286
TG(50:3)TG 50:3ME396592--380.9829.7252
Thiamine (B1)ThiamineME396689--18.1265.1116
ThreonineThreonineME396609--21.8120.0655
Trisaccharide (Raffinose)-ME396578--21.6505.176
TyrosineTyrosineME396575--23.3182.0812
UracilUracilME396593--20.6113.035
UridineUridineME396664--23.3245.0769
Uridine-5-MonophosphateUMPME396668--27.9325.0428
UrocanateUrocanic acidME396614--22139.0502
Vitamin A (Retinol)RetinolME396599--336.3287.2367
Vitamin C (Ascorbate)Vitamin CME396686--24.4177.0393
Xanthurenic acidXanthurenic acidME396630--36.4206.0449


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-Deoxyglucose2-Deoxy-glucoseME396721--22.8163.0614
2-MethylmaleateCitraconic acidME396700--21129.0195
2-Phenylacetate-ME396705--116.7135.0454
AcetylglutamateN-Acetylglutamic acidME396737--353.5188.0566
AdipateAdipic acidME396709--22.2145.0508
ArginineArginineME396730--23.9173.1045
Azelaic acidAzelaic acidME396735--20.3187.0978
BenzoateBenzoic acidME396699--364121.0296
Caffeic acidCaffeic acidME396733--28.3179.0352
Chenodeoxycholate (CDCA); Deoxycholate (CDA)Chenodeoxycholic acidME396767--245.5391.2854
Cinnamic acidtrans-Cinnamic acidME396712--27.4147.0453
(CisTrans)-Aconitate-ME396727--21173.0093
Citric acid; Isocitric acidCitric acidME396738--20.1191.0199
Coumaratecis-p-Coumaric acidME396720--44.4163.0403
DehydroshikimateDehydroshikimateME396726--23.3171.0297
Dihydroxybenzoate-ME396715--63.8153.0193
Docosahexaenoic acid (FA 22:6)Docosahexaenoic acidME396763--327.8327.2331
FA 12:0 (Laurate)Lauric acidME396742--286.7199.1704
FA 14:0 (Myristate)Myristic acidME396746--325.2227.2018
FA 16:0 (Palmitate)Palmitic acidME396748--363.6255.233
FA 16:1 (Palmitoleic)Palmitoleic acidME396747--334.5253.2173
FA 17:0Margaric acidME396750--386269.2488
FA 18:0 (Stearic acid)Stearic acidME396754--421.8283.2643
FA 18:1 (Oleic acid)Oleic acidME396753--370.5281.2488
FA 18:2 (Linoleic acid)Linoleic acidME396752--345.4279.2332
FA 18:3 n-3 or n-6 (Linolenic acid)Octadecatrienoic acidME396751--323.5277.2175
FA 20:0 (Arachidic acid)Arachidic acidME396762--429.4311.2958
FA 20:1 (Gondoic acid)cis-Gondoic acidME396761--424.8309.28
FA 20:3 (Homolinoleic acid)Eicosatrienoic acidME396759--356.7305.2487
FA 20:4 (Arachidonic acid)Arachidonic acidME396758--337.7303.233
FA 20:5 (Eicosapentaenoic acid)Eicosapentaenoic acidME396756--319.9301.2165
FA 22:4 (Docosatetraenoic acid)Docosatetraenoic acidME396765--365331.2636
FA 22:5 n-3 or n-5-ME396764--344.1329.2477
FA 4:0 (ButyrateIsobutyrate)Butyric acidME396693--23.887.0452
FA 5:0 (Valerate Isovalerate others)Valeric acidME396695--27.4101.0609
FA 6:0 (Caproate Isocaproate others)Caproic acidME396697--44.1115.0766
FA 7:0Heptylic acidME396702--90.4129.0923
FA 8:0 (Octanoate)Caprylic acidME396707--199143.1078
FA 9:0Pelargonic acidME396717--227.1157.1235
Ferulic acidtrans-Ferulic acidME396739--86.8193.0508
Fumaric acidFumaric acidME396732--21175.0249
Gluconic acidGluconic acidME396740--22.9195.0509
GlucoseGlucoseME396719--22.4161.0457
GlutamateGlutamic acidME396711--19.8146.0457
Glutaric acidGlutaric acidME396703--21.8131.0351
HistidineHistidineME396716--22.4154.0624
HomogentisateHomogentisic acidME396725--28.6167.0351
Hydrocinnamic acidHydrocinnamic acidME396714--49.5149.0609
Hydroxybenzoate-ME396706--36.2137.0245
Hydroxyphenylpropionate-ME396722--33165.0558
InosineInosineME396749--21.4267.0722
Ketoglutarate/Oxoglutarate-ME396708--20.6145.0144
KetoleucineKetoisoleucineKetoleucineME396701--28.7129.0559
LactateLactic acidME396694--21.189.0245
LysineLysineME396710--24.9145.0984
Malic acidMalic acidME396704--19.5133.0144
Mevalonic acidMevalonic acidME396713--21.4147.0664
MG(14:00:00:0)-ME396757--366.1301.2385
MG(18:10:00:0)-ME396766--425.7355.2855
N-AcetylaspartateN-Acetylaspartic acidME396731--14.5174.041
N-AcetylglucosamineN-Acetyl-D-glucosamineME396745--22.3220.0827
N-AcetylneuraminateN-Acetylneuraminic acidME396760--20.1308.0988
OH-butyrate-ME396696--20.8103.0402
OH-FA10:0-ME396736--204.2187.1341
OH-FA12:0-ME396744--226.5215.1654
Oxoadipic acidOxoadipic acidME396718--22.4159.03
PFNAPerfluorononanoic acidME396768--250.4462.9639
PFOSPerfluorooctanesulfonic acidME396769--266.3498.9308
PhosphoenolpyruvatePhosphoenolpyruvic acidME396723--18.9166.9752
PhosphoglyceratePhosphoglyceric acidME396734--19.1184.9859
PyruvatePyruvic acidME396692--20.287.0089
Retinoic acidRetinoic acidME396755--310.8299.2016
Shikimic acidShikimic acidME396728--21.2173.0457
SuberateSuberic acidME396729--19.9173.0821
Succinic acidSuccinic acidME396698--19.5117.0195
TryptophanTryptophanME396743--33.4203.0828
UrateUric acidME396724--20.3167.0212
VanillylmandelateVanillylmandelic acidME396741--30.7197.0457


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