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Analysis: HILIC POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-methylguanine1-MethylguanineME233002--5.18166.0728
1-methylguanosine1-MethylguanosineME233003--5298.1144
1-methylhistamine1-MethylhistamineME232954--9.66126.1031
1-methylnicotinamide1-Methyl nicotinamideME232973--8.2137.0713
21-deoxycortisol21-DeoxycortisolME233004--1.84347.2221
2-aminoheptanoic acid2-Aminoheptanoic acidME233005--6.39146.1178
2-deoxyadenosineDeoxyadenosineME232968--5.09252.1096
2-deoxycytidineDeoxycytidineME232969--5.89228.0983
2'-O-methyladenosine2'-O-MethyladenosineME233006--4.54282.1202
3-methylhistidine3-MethylhistidineME233007--9.87170.0928
3-methylxanthine3-MethylxanthineME233008--3.21167.0567
3'-O-methyladenosine3'-O-MethyladenosineME233009--4.76282.1202
4-aminophenol4-AminophenolME233010--1.87110.0606
4-guanidinobutanoic acid4-Guanidinobutanoic acidME233011--7.23146.0928
4-hydroxy-3-methylacetophenone4-Hydroxy-3-methylacetophenoneME233012--1.5151.0757
5-acetylamino-6-amino-3-methyluracil5-Acetylamino-6-amino-3-methyluracilME233013--5.17199.083
5-aminolevulinic acid5-Amino-levulinic acidME232972--7.82132.0659
5-hydroxytryptophan5-Hydroxy-tryptophanME232947--6.53221.0925
7-methylguanine7-MethylguanineME233014--5.65166.0727
7-methylxanthine7-MethylxanthineME233015--3.17167.0567
8-hydroxy-deoxyguanosine8-Hydroxy-deoxyguanosineME233016--5.15284.0996
acetaminophenAcetaminophenME233017--1.89152.0709
acetylcholineAcetylcholineME232961--7.76146.1178
acetyl-galactosamineN-Acetyl-D-galactosamineME233018--5.47222.0976
adenosineAdenosineME232966--4.9268.1047
ADMA/SDMADimethylarginine/symmetric dimethylarginineME232950--9.7203.1507
agmatineAgmatineME233019--9.19131.1296
alanineAlanineME232927--7.7290.0557
alanylalanineAla-AlaME233029--7.85161.0924
alloisoleucineAlloisoleucineME233020--8.16132.1024
alpha-glycerophosphocholinesn-Glycero-3-phosphocholineME232960--10.5258.1106
alpha-hydroxymetoprololalpha-HydroxymetoprololME233021--6.77284.1861
aminoisobutyric acid/GABA-ME232952--7.7104.0713
anserineAnserineME232978--10.52241.13
arginineArginineME232934--9.16175.1193
aspartateAspartic acidME232930--8.01134.0452
atenololAtenololME233022--6.8267.1707
beta-alaninebeta-AlanineME232977--7.9590.0558
beta-guanidinopropionic acid3-Guanidinopropanoic acidME233023--7.44132.0771
betaineBetaineME232958--8.9118.0868
bilirubinBilirubinME232920--1.6585.2722
biliverdinBiliverdinME233024--1.88583.2569
biotinBiotinME233025--3.86245.096
butyrobetaine3-DehydroxycarnitineME232974--8.78146.1179
C10:2 carnitineCAR 10:2ME232988--7.3312.2172
C10 carnitineCAR 10:0ME232987--7.12316.2487
C12:1 carnitineCAR 12:1ME232990--6.98342.2646
C12 carnitineCAR 12:0ME232989--6.95344.2803
C14:0 LPCLPC 14:0ME233076--7.93468.3091
C14:0 SMSM 18:1;O2/14:0ME233094--7.32675.5451
C14:1 carnitineCAR 14:1ME232992--6.82370.2959
C14:2 carnitineCAR 14:2ME232993--6.86368.2803
C14 carnitineCAR 14:0ME232991--6.81372.3116
C16:0 LPCLPC 16:0ME233078--7.78496.3406
C16:0 LPELPE 16:0ME233086--6.25454.2938
C16:0 SMSM 18:1;O2/16:0ME233095--7.25703.5765
C16:1 LPCLPC 16:1ME233077--7.83494.3249
C16:1 LPC plasmalogenLPC P-16:1 or LPC O-16:2ME233084--7.63480.3458
C16 carnitineCAR 16:0ME232994--6.69400.3428
C16-OH carnitineCAR 16:0;OHME232995--7.11416.3377
C18:0 LPCLPC 18:0ME233082--7.66524.3726
C18:0 LPE-ALPE 18:0ME233087--6.17482.3255
C18:0 LPE-BLPE 18:0ME233088--7.82482.3249
C18:1 carnitineCAR 18:1ME232997--6.61426.3586
C18:1 LPCLPC 18:1ME233081--7.7522.3569
C18:1 LPC plasmalogenLPC P-18:0 or LPC O-18:1ME233085--7.82508.3772
C18:1-OH carnitineCAR 18:1;OHME232998--7.05442.3536
C18:2 carnitineCAR 18:2ME232999--6.65424.3429
C18:2 LPCLPC 18:2ME233080--7.75520.3407
C18:3 LPCLPC 18:3ME233079--7.78518.3239
C18 carnitineCAR 18:0ME232996--6.58428.3745
C20:1 LPCLPC 20:1ME233083--7.62550.3876
C20:4 carnitineCAR 20:4ME233001--6.27448.3431
C20 carnitineCAR 20:0ME233000--6.49456.4054
C22:6 LPELPE 22:6ME233089--6.53526.2926
C2 carnitineCAR 2:0ME232980--8.69204.1236
C36:2 PCPC 36:2ME233090--6.55786.6024
C3 carnitineCAR 3:0ME232981--8.32218.1391
C3-DC-CH3 carnitineCAR 3:0;2MeME232982--8.6262.129
C4 carnitineCAR 4:0ME232983--8.01232.1547
C5 carnitineCAR 5:0ME232984--7.8246.1702
C8 carnitineCAR 8:0ME232985--7.28288.2172
C9 carnitineCAR 9:0ME232986--7.18302.2331
cadaverineCadaverineME233026--9.33103.1237
caffeineCaffeineME233027--2.76195.0882
carnitineCarnitineME232979--8.84162.1128
cholineCholineME232959--8.28104.1075
citrullineCitrullineME232945--8.3176.1034
cortisolCortisolME233028--1.83363.2169
cotinineCotinineME232970--4.96177.1025
creatineCreatineME232963--8.27132.0773
creatinineCreatinineME232964--6.38114.0669
cytidineCytidineME232921--5.74244.0932
cytosineCytosineME232967--5.74112.0512
diacetylspermineN1,N12-DiacetylspermineME233030--10.48287.2447
dimethylglycineDimethylglycineME232949--8.46104.071
ectoineEctoineME233031--8.87143.0818
gabapentinGabapentinME233032--7.02172.1336
glutamateGlutamic acidME232931--7.56148.0606
glutamineGlutamineME232932--7.97147.0767
glycineGlycineME232926--7.8476.0402
guanidoacetic acidGuanidoacetic acidME233033--7.79118.0616
hippurateHippuric acidME232922--2.49180.0649
histamineHistamineME232955--9.2112.0876
histidineHistidineME232933--9.38156.0771
histidinolL-HistidinolME233034--9.02142.0978
homoarginineHomoarginineME233035--9.34189.135
homocitrullineHomocitrullineME233036--8.3190.1191
hydroxycotininetrans-3-HydroxycotinineME233037--4.84193.0978
hydroxyprolineHydroxyprolineME232943--7.83132.0658
hypoxanthineHypoxanthineME232923--4.72137.0463
imidazoleacetic acidImidazoleacetic acidME233039--8.05127.0506
imidazole propionateImidazole propanoateME233038--7.42141.0662
inosineInosineME232924--4.74269.0886
isoleucineIsoleucineME232938--7.03132.1023
kynurenic acidKynurenic acidME232953--5.16190.0503
leucineLeucineME232937--6.91132.1024
linoleoyl ethanolamideLinoleoyl-EAME233040--1.89324.2904
lysineLysineME232935--9.37147.1131
metforminMetforminME233042--7.19130.1093
methionineMethionineME232929--6.98150.0588
methionine sulfoxideMethionine sulfoxideME232976--8.6166.0537
methylimidazole acetic acidMethylimidazoleacetic acidME233043--8.83141.0661
metronidazoleMetronidazoleME233044--2.64172.072
N1-acetylspermidineN1-AcetylspermidineME233046--9.92188.1762
N1-acetylspermineN1-AcetylspermineME233047--11.08245.234
N1-methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME233048--4.22153.0662
N1,N12-diacetylspermineN1,N12-DiacetylspermineME233045--10.45287.2445
N2,N2-dimethylguanosineN2,N2-DimethylguanosineME233049--5.25312.1291
N6-acetyllysineN6-AcetyllysineME233050--8.32189.1237
N6,N6-dimethyllysineN(6),N(6)-Dimethyl-lysineME233059--10.31175.1444
N6,N6,N6-trimethyllysineN-6-TrimethyllysineME233060--11.3189.1601
N-acetyalanineN-AcetylalanineME233051--4.43132.0655
N-acetylaspartic acidN-Acetylaspartic acidME233052--4.37176.0553
N-acetylglutamineN-AcetylglutamineME233053--6.88189.0874
N-acetylhistamineN-AcetylhistamineME233054--7.69154.0978
N-acetylhistidineN-AcetylhistidineME233055--8.3198.0852
N-acetylornithineN-AcetylornithineME233056--8.17175.108
N-acetylputrescineN-AcetylputrescineME233057--7.89131.1184
N-alpha-acetylargininePelargonidinME233058--8.15217.1298
N-carbamoyl-beta-alanineUreidopropionic acidME232956--4.03133.0612
niacinamideNiacinamideME232957--3.67123.0559
nicotinuric acidNicotinuric acidME233061--6.14181.0612
N-methylprolineN-Methyl-prolineME233062--8.54130.0868
NMMATarginineME232951--9.35189.1348
ornithineOrnithineME232944--9.25133.0977
pantothenatePantothenic acidME232925--2.96220.1184
phenylalaninePhenylalanineME232939--6.66166.0866
phytosphingosinePhytosphingosineME233063--5.85318.3007
pipecolic acidPipecolic acidME232971--7.92130.0868
piperinePiperineME233064--1.86286.1443
prolineProlineME232942--8.04116.0712
proline betaineProline betaineME233065--9.19144.1023
pterinPterinME233066--4.63164.057
putrescinePutrescineME232975--9.489.1082
pyridoxinePyridoxineME233067--5.94170.0815
quinineQuinineME233068--6.33325.1917
S-adenosylmethionineS-AdenosylmethionineME233069--10.17399.145
serineSerineME232928--7.6106.0504
serotoninSerotoninME232948--6.45177.1025
S-methylcysteine-S-oxideS-Methylcysteine S-oxideME233070--8.63152.039
spermidineSpermidineME232962--10.67146.1655
sphinganineSphinganineME233071--5.78302.3059
sphingosine-isomer1SphingosineME233091--1.9300.2903
sphingosine-isomer2SphingosineME233092--2.28300.2903
sphingosine-isomer3SphingosineME233093--5.75300.2902
sulfapyridineSulfapyridineME233072--1.82250.065
taurineTaurineME232946--5.95126.0225
threosphingosine-ME233073--5.76300.2903
trigonellineTrigonellineME233074--8.82138.0555
trimethylamine-N-oxideTrimethylamine N-oxideME232965--8.0976.0765
trimethylbenzeneTrimethylbenzeneME232919--1.63121.1017
tryptophanTryptophanME232941--6.45205.0976
tyrosineTyrosineME232940--6.74182.0816
urobilinL-UrobilinME233075--6.57595.3502
urobilin - targeted-ME233041--6.63595.3493
valineValineME232936--7.33118.0868


Analysis: HILIC NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-3-7-trimethylurate-ME233096--3.57209.0682
2-aminoadipatealpha-Aminoadipic acidME233097--5.25160.0615
2-aminobutyrate2-Aminobutyric acidME233098--2.9102.0561
2-hydroxy-3-methylbutyrate2-Hydroxy-3-methylbutyric acidME233099--3.47117.0558
2-hydroxy-3-methylpentanoate2-Hydroxy-3-methyl-pentanoic acidME233100--3.44131.0715
2-hydroxyglutarate2-Hydroxyglutaric acidME233101--6.71147.03
3-hydroxymethylglutarate3-Hydroxymethylglutaric acidME233102--6.61161.0457
3-methyladipate/pimelate-ME233103--6.63159.0664
3-methylglutaconate3E-Methylglutaconic acidME233104--6.68143.0351
4-hydroxybenzaldehyde4-HydroxybenzaldehydeME233105--2.29121.0296
4-hydroxybenzeneacetonitrile4-HydroxybenzeneacetonitrileME233106--1.14132.0456
4-methylcatechol4-MethylcatecholME233107--1.33123.0453
4-nitrophenol4-NitrophenolME233108--3.8138.0197
4-pyridoxate4-Pyridoxic acidME233109--3.53182.0461
5-acetylamino-6-amino-3-methyluracil5-Acetylamino-6-amino-3-methyluracilME233110--2.68197.0682
5-dodecenoate5-Dodecenoic acidME233111--3.26197.1549
acesulfameAcesulfameME233112--3.21161.9868
acetylalanineN-AcetylalanineME233113--3.67130.0511
adenineAdenineME233114--2.11134.0473
adipateAdipic acidME233115--6.64145.0507
alanineAlanineME233116--3.1788.0404
alpha-glycerophosphatesn-Glycero-3-phosphateME233117--7.25171.0064
alpha-ketoglutarateOxoglutaric acidME233118--7.35145.0142
alpha-ketoisovalerateKetoisovaleric acidME233119--3.29115.0401
arginineArginineME233120--3.8173.1044
ascorbateVitamin CME233121--8.82175.0249
asparagineAsparagineME233122--3.75131.0463
aspartateAspartic acidME233123--5.06132.0303
azelateAzelaic acidME233124--6.6187.0978
butyrateButyric acidME233125--3.6787.0451
caproateCaproic acidME233126--3.5115.0765
caprylateCaprylic acidME233127--3.4143.1079
cholateCholic acidME233128--3.97407.2809
cinnamoylglycineCinnamoylglycineME233129--3.73204.0669
citrateCitric acidME233130--8.89191.02
citrullineCitrullineME233131--3.57174.0884
corticosteroneCorticosteroneME233132--1.19345.2079
cystineCystineME233133--5.8239.0169
dCMPdCMPME233134--7.4306.0497
diaminopimelate2,6-Diaminopimelic acidME233135--5.05189.0881
dihydroorotate4,5-Dihydroorotic acidME233136--3.96157.0256
docosapentaenoateDocosapentaenoic acidME233137--3.04329.249
dTMPdTMPME233138--7.3321.0498
eicosapentaenoateEicosapentaenoic acidME233139--3.08301.2177
epiandrosteroneEpiandrosteroneME233140--1.05289.2173
erythronateErythronic acidME233141--4.14135.03
ethyl glucuronideEthyl glucuronideME233142--3.99221.0668
fructose/glucose/galactoseHexoseME233143--2179.0563
fucoseFucoseME233144--1.52163.0614
fumarate/maleateFumaric acidME233145--6.87115.0038
gabapentinGabapentinME233146--1.91170.1188
gemfibrozilGemfibrozilME233147--3.16249.1498
gentisateGentisic acidME233148--4.43153.0195
glutamateGlutamic acidME233149--5.01146.046
glycerateGlyceric acidME233150--4.14105.0193
glycocholateGlycocholic acidME233151--3.78464.3023
guanineGuanineME233152--2.63150.0422
guanosineGuanosineME233153--2.86282.0847
heptadecanoateMargaric acidME233154--3.13269.2484
homovanillateHomovanillic acidME233155--4.26181.0508
hydrochlorothiazideHydrochlorothiazideME233156--1.46295.9575
hydrocinnamateHydrocinnamic acidME233157--3.62149.0609
hypoxanthineHypoxanthineME233158--3.03135.0314
imidazolelactateImidazolelactic acidME233159--4.39155.0462
indole-3-propionate3-Indolepropionic acidME233160--4.36188.0718
indoxyl sulfateIndoxyl sulfateME233161--3.8212.0023
inosineInosineME233162--3.17267.0735
lactateLactic acidME233163--3.7789.0244
lactoseLactoseME233164--2.41341.1095
leucineLeucineME233165--2.5130.0874
linoleoyl ethanolamideLinoleoyl-EAME233166--1.02322.2758
lithocholateLithocholic acidME233167--3.74375.291
malateD-Malic acidME233168--6.86133.0143
malonateMalonic acidME233169--7.02103.0037
methionineMethionineME233170--2.99148.0439
N6-acetyllysineN6-AcetyllysineME233171--3.1187.1088
N-acetylglutamateN-Acetylglutamic acidME233172--6.51188.0567
nicotinateNicotinic acidME233173--3.9122.0248
norepinephrineNorepinephrineME233174--2.6168.0668
orotateOrotic acidME233175--4.35155.0099
oxalateOxalic acidME233176--7.488.988
pantothenatePantothenic acidME233177--3.81218.1035
pentose monophosphateRibose 5-phosphateME233178--7.25229.0119
phenylacetatePhenyl acetateME233179--3.73135.0453
phenylacetylglutaminealpha-N-PhenylacetylglutamineME233180--3.66263.1038
phenylalaninePhenylalanineME233181--3.07164.0719
prolineProlineME233182--2.92114.0561
propionatePropionic acidME233183--3.7973.0295
pseudouridinePseudouridineME233184--2.2243.0622
pyrocatecholPyrocatecholME233185--1.37109.0295
riboflavinRiboflavinME233186--1.54375.1315
ribothymidineRibothymidineME233187--1.55257.0778
saccharinSaccharinME233188--3.51181.9921
salicylateSalicylic acidME233189--3.65137.0245
sebacateSebacic acidME233190--6.55201.1134
serineSerineME233191--3.88104.0353
shikimateShikimic acidME233192--4.46173.0457
sorbitolSorbitolME233193--1.88181.072
suberateSuberic acidME233194--6.75173.0819
succinateSuccinic acidME233195--6.79117.0194
tartarateTartaric acidME233196--6.97149.0092
taurineTaurineME233197--3.54124.0075
tetrahydro-1-methyl-beta-carboline-3-carboxylate-ME233198--3.55229.0984
threonineThreonineME233199--3.51118.0511
thymineThymineME233200--1.29125.0357
tryptophanTryptophanME233201--3.27203.0828
tyrosineTyrosineME233202--3.54180.0668
UMPUMPME233203--7.38323.0291
uracilUracilME233204--1.47111.02
urateUric acidME233205--5.25167.0211
uridineUridineME233206--1.68243.0623
valerate/isovalerate-ME233207--3.56101.0608
xanthineXanthineME233208--4.78151.0263
xanthurenateXanthurenic acidME233209--8.3204.0302
xyloseXyloseME233210--1.53149.0457


Analysis: C18 NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-heptadecenoate-ME233232--14.38267.233
10-nonadecenoate-ME233239--15.37295.2643
12.13-diHOME12,13-DiHOMEME233211--9.75313.2387
1.2.3.4-tetrahydro-beta-carboline-1.3-dicarboxylat...-ME233285--1.07259.0724
13-cis-retinoic acid13-cis-Retinoic acidME233301--13.59299.2016
13-docosenoate-ME233252--16.62337.3115
17-methylstearateXi-17-Methyloctadecanoic acidME233241--16.04297.28
2-hydroxyhexadecanoate2-Hydroxy palmitic acidME233233--13.54271.228
2-hydroxyibuprofen2-HydroxyibuprofenME233279--5.83221.1183
2-hydroxyoctanoate2-Hydroxyoctanoic acidME233217--6.37159.1027
3-hydroxydecanoate3-Hydroxydecanoic acidME233221--8.12187.134
3-hydroxyoctanoate3-Hydroxyoctanoic acidME233218--5.47159.1016
4-hydroxystyrene4-HydroxystyreneME233286--2.16119.049
9.10-diHOME9,10-DiHOMEME233212--9.95313.2387
acesulfameAcesulfameME233299--0.94161.9856
acetytyrosine-ME233287--1222.0768
adrenateAdrenic acidME233251--14.7331.2645
alpha-CEHCalpha-CEHCME233288--7.69277.1442
alpha-linolenatealpha-Linolenic acidME233234--13.36277.2175
alpha-muricholatealpha-Muricholic acidME233261--7.74407.2804
arachidateArachidic acidME233247--16.63311.2958
arachidonateArachidonic acidME233243--13.93303.2333
azelateAzelaic acidME233277--3.67187.0968
caprateCapric acidME233219--10.55171.1381
caproateCaproic acidME233213--5.79115.0752
carboxyibuprofenCarboxyibuprofenME233280--6.03235.0973
carnosolCarnosolME233289--10.37329.1759
carnosol_isomerCarnosolME233290--10.67329.1766
cetrizine-ME233283--7.31387.1481
chenodeoxycholateChenodeoxycholic acidME233257--10.12391.2855
cholateCholic acidME233262--8.73407.2804
crustecdysone20-HydroxyecdysoneME233291--2.28525.3071
deoxycholateDeoxycholic acidME233258--10.32391.2857
docosahexaenoateDocosahexaenoic acidME233249--13.71327.2336
docosapentaenoateDocosapentaenoic acidME233250--14.08329.2487
dodecanedioateDodecanedioic acidME233226--7.62229.1445
dodecanoateLauric acidME233222--12.18199.1697
eicosadienoate11Z,14Z-Eicosadienoic acidME233245--15.05307.2644
eicosanedioateEicosanedioic acidME233253--12.91341.27
eicosapentaenoateEicosapentaenoic acidME233242--13.23301.2175
eicosatrienoateDihomo-gamma-linolenic acidME233244--14.41305.2489
eicosenoateEicosenoic acidME233246--15.78309.2801
furosemideFurosemideME233282--6.32329.0004
glycochenodeoxycholateGlycochenodeoxycholic acidME233264--8.84448.307
glycocholateGlycocholic acidME233267--7.74464.3021
glycodeoxycholateGlycodeoxycholic acidME233265--9.08448.3074
glycolithocholateGlycolithocholic acidME233263--10.45432.3119
glycoursodeoxycholateGlycoursodeoxycholic acidME233266--7.69448.3071
heptanoateHeptylic acidME233214--7.43129.0909
hexadecanedioateHexadecanedioic acidME233238--10.39285.2071
hydrochlorothiazideHydrochlorothiazideME233281--1.26295.9574
hydrocinnamateHydrocinnamic acidME233215--5.81149.0597
hydroxymyristateHydroxytetradecanoic acidME233228--12.11243.1964
hyodeoxycholate/ursodeoxycholate-ME233259--8.85391.2855
indoleacetateIndoleacetic acidME233220--3.81174.0552
ketodeoxycholate-ME233260--7.97405.2648
linoleateLinoleic acidME233235--14.1279.2333
lithocholateLithocholic acidME233256--11.98375.2905
mandelateMandelic acidME233216--1.84151.039
masilinate-ME233255--11.38471.3481
myristateMyristic acidME233225--13.61227.2013
myristoleateMyristoleic acidME233224--12.55225.1855
nervonic acidNervonic acidME233298--17.54365.3424
nonadecanoateNonadecylic acidME233240--16.19297.28
oleanate-ME233254--13.5455.3534
oleateOleic acidME233236--14.9281.249
olmesartanOlmesartanME233284--4.98445.2
oxymetazolineOxymetazolineME233300--5.83259.1817
oxypurinolOxypurinolME233292--0.72151.0253
palmitatePalmitic acidME233230--14.78255.2331
palmitoleatePalmitoleic acidME233229--13.82253.2174
palmitoylethanolamidePalmitoyl-EAME233293--13.3344.2808
pentadecanoatePentadecylic acidME233227--14.23241.2173
phenyllactatePhenyllactic acidME233294--2.16165.0547
p-hydroxyphenylacetate4-Hydroxyphenylacetic acidME233295--1.29151.039
phytanatePhytanic acidME233248--16311.2958
porphobilinogenPorphobilinogenME233296--0.88225.0881
saccharinSaccharinME233276--0.99181.9909
salicylateSalicylic acidME233274--2.84137.0233
sebacateSebacic acidME233278--5.75201.1126
stearateStearic acidME233237--15.73283.2644
tauro-alpha-muricholate/tauro-beta-muricholateTauromuricholic acidME233272--6.15514.2844
taurochenodeoxycholateTaurochenodeoxycholic acidME233269--8.12498.2899
taurocholateTaurocholic acidME233273--7.18514.2845
taurodeoxycholateTaurodeoxycholic acidME233270--8.39498.29
taurohyodeoxycholate/tauroursodeoxycholate-ME233271--7.06498.29
taurolithocholateTaurolithocholic acidME233268--9.65482.295
tetradecanedioateTetradecanedioic acidME233231--9.05257.1758
theophyllineTheophyllineME233275--0.92179.0574
undecanedionateUndecanedioic acidME233223--6.79215.1284
urobilinL-UrobilinME233297--6.09593.334


Analysis: C8 POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
5alpha-cholestan-3beta-olDihydrocholesterolME233442--7.61371.3671
beta-sitosterolSitosterolME233443--7.85397.383
C14:0 CECE 14:0ME233363--11.69619.5426
C14:0 LPCLPC 14:0ME233302--4.34468.3081
C16:0 CECE 16:0ME233365--12.1647.5737
C16:0 CE [M+NH4]+CE 16:0ME233446--12.1642.6187
C16:0 Ceramide (d18:1)Cer 18:1;O2/16:0ME233350--8.29538.5196
C16:0 LPCLPC 16:0ME233304--4.83496.3397
C16:0 LPELPE 16:0ME233313--4.84454.2928
C16:0 SMSM 18:1;O2/16:0ME233355--8.15703.5744
C16:1 CECE 16:1ME233364--11.78645.5579
C16:1 CE [M+NH4]+CE 16:1ME233445--11.78640.6037
C16:1 LPCLPC 16:1ME233303--4.48494.3242
C16:1 LPELPE 16:1ME233312--4.52452.277
C16:1 MAGMG 16:1ME233376--4.84339.2506
C16:1 MAG [M+NH4]+MG 16:1ME233457--4.85334.2952
C16:1 SMSM 18:1;O2/16:1ME233354--7.82701.5583
C18:0 CECE 18:0ME233369--12.51675.6048
C18:0 CE [M+NH4]+CE 18:0ME233450--12.52670.6497
C18:0 LPCLPC 18:0ME233307--5.39524.371
C18:0 LPELPE 18:0ME233316--5.4482.3242
C18:0 MAGMG 18:0ME233377--5.81381.2974
C18:0 MAG [M+NH4]+MG 18:0ME233458--5.81376.3421
C18:0 SMSM 18:1;O2/18:0ME233357--8.64731.6058
C18:1 CECE 18:1ME233368--12.19673.5891
C18:1 CE [M+NH4]+CE 18:1ME233449--12.19668.6338
C18:1 LPCLPC 18:1ME233306--5522.3553
C18:1 LPELPE 18:1ME233315--5.01480.3084
C18:1 SMSM 18:1;O2/18:1ME233356--8.33729.5891
C18:2 CECE 18:2ME233367--11.88671.5734
C18:2 CE [M+NH4]+CE 18:2ME233448--11.89666.6182
C18:2 LPCLPC 18:2ME233305--4.66520.3395
C18:2 LPELPE 18:2ME233314--4.68478.2926
C18:3 CECE 18:3ME233366--11.61669.5579
C18:3 CE [M+NH4]+CE 18:3ME233447--11.6664.6023
C20:0 LPELPE 20:0ME233318--5.11510.3556
C20:0 SMSM 18:1;O2/20:0ME233358--9.12759.6369
C20:3 CECE 20:3ME233372--11.99697.589
C20:3 CE [M+NH4]+CE 20:3ME233453--11.99692.6338
C20:3 LPCLPC 20:3ME233310--4.82518.3215
C20:4 CECE 20:4ME233371--11.73695.5734
C20:4 CE [M+NH4]+CE 20:4ME233452--11.74690.6181
C20:4 LPCLPC 20:4ME233309--4.69544.3386
C20:4 LPELPE 20:4ME233317--4.7502.2933
C20:5 CECE 20:5ME233370--11.46693.5576
C20:5 CE [M+NH4]+CE 20:5ME233451--11.46688.604
C20:5 LPCLPC 20:5ME233308--4.66542.3214
C22:0 Ceramide (d18:1)Cer 18:1;O2/22:0ME233351--9.66622.6134
C22:0 LPELPE 22:0ME233319--5.72538.3868
C22:0 SMSM 18:1;O2/22:0ME233360--9.55787.6648
C22:1 MAGMG 22:1ME233378--6.9435.3444
C22:1 MAG [M+NH4]+MG 22:1ME233459--6.9430.388
C22:1 SMSM 18:1;O2/22:1ME233359--9.26785.6526
C22:4 CECE 22:4ME233375--12.11723.6048
C22:4 CE [M+NH4]+CE 22:4ME233456--12.11718.6494
C22:5 CECE 22:5ME233374--11.83721.5886
C22:5 CE [M+NH4]+CE 22:5ME233455--11.82716.6339
C22:6 CECE 22:6ME233373--11.59719.5733
C22:6 CE [M+NH4]+CE 22:6ME233454--11.59714.6188
C22:6 LPCLPC 22:6ME233311--4.66568.3398
C24:0 Ceramide (d18:1)Cer 18:1;O2/24:0ME233352--10.07650.6444
C24:0 SMSM 18:1;O2/24:0ME233362--9.99815.6998
C24:1 Ceramide (d18:1)Cer 18:1;O2/24:1ME233353--9.71648.6289
C24:1 SMSM 18:1;O2/24:1ME233361--9.6813.6853
C2 Ceramide (d18:1)Cer 18:1;O2/2:0ME233349--5.11342.3
C30:0 DAGDG 30:0ME233379--8.7563.4649
C30:0 PCPC 30:0ME233320--8.11706.5373
C32:0 DAGDG 32:0ME233382--9.12591.4961
C32:0 PCPC 32:0ME233322--8.59734.5689
C32:0 PEPE 32:0ME233344--7.85692.5217
C32:1 DAGDG 32:1ME233381--8.81589.481
C32:1 DAG [M+NH4]+DG 32:1ME233461--8.81584.5253
C32:1 PCPC 32:1ME233321--8.27732.5538
C32:2 DAGDG 32:2ME233380--8.48587.4654
C32:2 DAG [M+NH4]+DG 32:2ME233460--8.48582.5099
C34:0 DAGDG 34:0ME233386--9.55619.5271
C34:0 PCPC 34:0ME233326--9.04762.5999
C34:0 PEPE 34:0ME233345--8.44720.5558
C34:1 DAGDG 34:1ME233385--9.24617.5115
C34:1 DAG [M+NH4]+DG 34:1ME233464--9.24612.5563
C34:1 PCPC 34:1ME233325--8.74760.5847
C34:1 PC plasmalogenPC P-34:0 or PC O-34:1ME233338--9.03746.6059
C34:2 DAGDG 34:2ME233384--8.95615.4957
C34:2 DAG [M+NH4]+DG 34:2ME233463--8.95610.5405
C34:2 PCPC 34:2ME233324--8.42758.5683
C34:2 PC plasmalogenPC P-34:2 or PC O-34:3ME233337--9.03744.5921
C34:3 DAGDG 34:3ME233383--8.66613.4803
C34:3 DAG [M+NH4]+DG 34:3ME233462--8.66608.5253
C34:3 PCPC 34:3ME233323--8.12756.5521
C34:4 PC plasmalogenPC P-34:4 or PC O-34:5ME233336--8.64740.5548
C36:0 DAGDG 36:0ME233391--9.96647.5584
C36:0 DAG [M+NH4]+DG 36:0ME233469--9.97642.6031
C36:1 DAGDG 36:1ME233390--9.68645.5428
C36:1 DAG [M+NH4]+DG 36:1ME233468--9.68640.5875
C36:1 PCPC 36:1ME233331--9.17788.616
C36:1 PC plasmalogenPC P-36:1 or PC O-36:2ME233342--9.47774.6361
C36:2 DAGDG 36:2ME233389--9.37643.5268
C36:2 DAG [M+NH4]+DG 36:2ME233467--9.37638.5717
C36:2 PCPC 36:2ME233330--8.88786.6002
C36:2 PC plasmalogenPC P-36:2 or PC O-36:3ME233341--9.18772.6212
C36:3 DAGDG 36:3ME233388--9.07641.5111
C36:3 DAG [M+NH4]+DG 36:3ME233466--9.07636.5561
C36:3 PCPC 36:3ME233329--8.57784.5841
C36:4 DAGDG 36:4ME233387--8.77639.4956
C36:4 DAG [M+NH4]+DG 36:4ME233465--8.77634.5406
C36:4 PC-APC 36:4ME233327--8.25782.568
C36:4 PC-BPC 36:4ME233328--8.45782.5677
C36:4 PC plasmalogenPC P-36:4 or PC O-36:5ME233340--9.03768.5879
C36:5 PC plasmalogenPC P-36:4 or PC O-36:5ME233339--8.74766.5731
C38:2 PCPC 38:2ME233335--9.26814.6335
C38:3 PCPC 38:3ME233334--9.04812.6153
C38:4 DAG [M+NH4]+DG 38:4ME233471--9.37662.5719
C38:4 PCPC 38:4ME233333--8.89810.5969
C38:4 PC plasmalogenPC P-38:4 or PC O-38:5ME233343--9.2796.6206
C38:5 DAGDG 38:5ME233392--9.05665.5114
C38:5 DAG [M+NH4]+DG 38:5ME233470--9.06660.5555
C38:6 PCPC 38:6ME233332--8.38806.5683
C42:0 TAGTG 42:0ME233393--10.95745.6318
C42:0 TAG [M+NH4]+TG 42:0ME233472--10.95740.6762
C44:0 TAGTG 44:0ME233396--11.31773.663
C44:0 TAG [M+NH4]+TG 44:0ME233475--11.31768.7074
C44:1 TAGTG 44:1ME233395--11.04771.6477
C44:1 TAG [M+NH4]+TG 44:1ME233474--11.04766.6915
C44:2 TAGTG 44:2ME233394--10.84769.6312
C44:2 TAG [M+NH4]+TG 44:2ME233473--10.84764.6759
C45:0 TAGTG 45:0ME233397--11.47787.677
C46:0 TAGTG 46:0ME233401--11.65801.694
C46:0 TAG [M+NH4]+TG 46:0ME233479--11.66796.7387
C46:1 TAGTG 46:1ME233400--11.4799.6784
C46:1 TAG [M+NH4]+TG 46:1ME233478--11.4794.723
C46:2 TAGTG 46:2ME233399--11.15797.6629
C46:2 TAG [M+NH4]+TG 46:2ME233477--11.14792.7074
C46:3 TAGTG 46:3ME233398--10.9795.6464
C46:3 TAG [M+NH4]+TG 46:3ME233476--10.9790.691
C48:0 TAGTG 48:0ME233406--11.98829.7254
C48:0 TAG [M+NH4]+TG 48:0ME233484--11.98824.7698
C48:1 TAGTG 48:1ME233405--11.74827.7099
C48:1 TAG [M+NH4]+TG 48:1ME233483--11.74822.7557
C48:2 TAGTG 48:2ME233404--11.49825.6942
C48:2 TAG [M+NH4]+TG 48:2ME233482--11.5820.7392
C48:3 TAGTG 48:3ME233403--11.24823.6786
C48:3 TAG [M+NH4]+TG 48:3ME233481--11.25818.7234
C48:4 TAGTG 48:4ME233402--10.98821.6629
C48:4 TAG [M+NH4]+TG 48:4ME233480--10.98816.7075
C49:1 TAG [M+NH4]+TG 49:1ME233485--11.9836.769
C50:0 TAGTG 50:0ME233412--12.34857.7563
C50:0 TAG [M+NH4]+TG 50:0ME233491--12.34852.8012
C50:1 TAGTG 50:1ME233411--12.08855.7404
C50:1 TAG [M+NH4]+TG 50:1ME233490--12.07850.7855
C50:2 TAGTG 50:2ME233410--11.82853.7251
C50:2 TAG [M+NH4]+TG 50:2ME233489--11.82848.7695
C50:3 TAGTG 50:3ME233409--11.58851.7094
C50:3 TAG [M+NH4]+TG 50:3ME233488--11.58846.7542
C50:4 TAGTG 50:4ME233408--11.33849.694
C50:4 TAG [M+NH4]+TG 50:4ME233487--11.33844.7389
C50:5 TAGTG 50:5ME233407--11.08847.6778
C50:5 TAG [M+NH4]+TG 50:5ME233486--11.09842.7233
C51:0 TAGTG 51:0ME233416--12.52871.7736
C51:0 TAG [M+NH4]+TG 51:0ME233495--12.56866.8138
C51:1 TAGTG 51:1ME233415--12.24869.7561
C51:1 TAG [M+NH4]+TG 51:1ME233494--12.25864.8026
C51:2 TAGTG 51:2ME233414--11.99867.7401
C51:2 TAG [M+NH4]+TG 51:2ME233493--12862.7851
C51:3 TAGTG 51:3ME233413--11.74865.7262
C51:3 TAG [M+NH4]+TG 51:3ME233492--11.75860.7693
C52:0 TAGTG 52:0ME233424--12.69885.7882
C52:0 TAG [M+NH4]+TG 52:0ME233502--12.69880.8327
C52:1 TAGTG 52:1ME233423--12.43883.7721
C52:1 TAG [M+NH4]+TG 52:1ME233501--12.42878.8167
C52:2 TAGTG 52:2ME233422--12.18881.7564
C52:2 TAG [M+NH4]+TG 52:2ME233500--12.18876.8009
C52:3 TAGTG 52:3ME233421--11.92879.7408
C52:3 TAG [M+NH4]+TG 52:3ME233499--11.92874.7853
C52:4 TAGTG 52:4ME233420--11.67877.7251
C52:4 TAG [M+NH4]+TG 52:4ME233498--11.67872.7698
C52:5 TAGTG 52:5ME233419--11.43875.7095
C52:5 TAG [M+NH4]+TG 52:5ME233497--11.43870.7542
C52:6 TAGTG 52:6ME233418--11.19873.694
C52:6 TAG [M+NH4]+TG 52:6ME233496--11.19868.7388
C52:7 TAGTG 52:7ME233417--10.95871.6791
C53:2 TAG [M+NH4]+TG 53:2ME233504--12.35890.815
C53:3 TAGTG 53:3ME233425--12.1893.7563
C53:3 TAG [M+NH4]+TG 53:3ME233503--12.1888.8025
C54:1 TAGTG 54:1ME233431--12.79911.8037
C54:2 TAGTG 54:2ME233430--12.53909.7875
C54:2 TAG [M+NH4]+TG 54:2ME233509--12.53904.8325
C54:3 TAGTG 54:3ME233429--12.28907.7721
C54:3 TAG [M+NH4]+TG 54:3ME233508--12.28902.8168
C54:4 TAGTG 54:4ME233428--12.03905.7562
C54:4 TAG [M+NH4]+TG 54:4ME233507--12.03900.802
C54:5 TAGTG 54:5ME233427--11.78903.7406
C54:5 TAG [M+NH4]+TG 54:5ME233506--11.77898.7856
C54:6 TAGTG 54:6ME233426--11.53901.7243
C54:6 TAG [M+NH4]+TG 54:6ME233505--11.52896.7697
C55:2 TAGTG 55:2ME233433--12.71923.8038
C55:3 TAGTG 55:3ME233432--12.45921.788
C56:1 TAGTG 56:1ME233439--13.22939.8351
C56:1 TAG [M+NH4]+TG 56:1ME233514--13.21934.8789
C56:2 TAGTG 56:2ME233438--12.91937.817
C56:2 TAG [M+NH4]+TG 56:2ME233513--12.91932.8638
C56:3 TAGTG 56:3ME233437--12.63935.8034
C56:3 TAG [M+NH4]+TG 56:3ME233512--12.63930.8483
C56:4 TAGTG 56:4ME233436--12.37933.7877
C56:4 TAG [M+NH4]+TG 56:4ME233511--12.36928.832
C56:6 TAGTG 56:6ME233435--11.87929.755
C56:6 TAG [M+NH4]+TG 56:6ME233510--11.87924.8009
C56:7 TAGTG 56:7ME233434--11.74927.7399
C58:10 TAGTG 58:10ME233440--11.47949.7261
cholesterolCholesterolME233441--7.35369.3516
linoleoylethanolamideLinoleoyl-EAME233348--4.83324.2895
palmithoylethanolamide-ME233347--4.99300.2896
piperinePiperineME233444--3.69286.1437
sphingosineSphingosineME233346--4.25300.2897


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