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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-methyladenosine1-MethyladenosineME614407--7.43282.1200
1-methylguanine1-MethylguanineME614408--5.07166.0727
1-methylguanosine1-MethylguanosineME614409--4.86298.1147
1-methylhistamine1-MethylhistamineME614410--9.23126.1027
1-methylnicotinamide1-Methyl nicotinamideME614411--7.89137.0710
2-aminoisobutyric acidAminoisobutyric acidME614412--7.49104.0708
2-aminooctanate-ME614413--6.25160.1335
2'-deoxyadenosineDeoxyadenosineME614414--4.97252.1094
2'-deoxycytidineDeoxycytidineME614415--5.74228.0984
2-methylguanosine2-MethylguanosineME614416--5.06298.1150
3-methylhistamine3-MethylhistamineME614418--9.55126.1029
3-methylhistidine3-MethylhistidineME614419--9.49170.0929
3-(N-acetyl-L-cystein-S-yl) acetaminophen3-(N-Acetyl-L-cystein-S-yl) acetaminophenME614417--4.90313.0864
4-acetamidobutanoate4-Acetamidobutanoic acidME614420--3.29146.0811
4-guanidinobutanoic acid4-Guanidinobutanoic acidME614421--6.99146.0930
4-hydroxyhippurate4-Hydroxyhippuric acidME614422--2.57196.0612
5-acetylamino-6-amino-3-methyluracil5-Acetylamino-6-amino-3-methyluracilME614423--5.06199.0829
5-hydroxylysine5-HydroxylysineME614424--9.05163.1080
5-hydroxytryptophan5-Hydroxy-tryptophanME614425--6.31221.0923
5-hydroxytryptophol5-HydroxytryptopholME614426--1.82178.0866
"6,8-dihydroxypurine"6,8-DihydroxypurineME614427--4.11153.0408
7-Methylguanine7-MethylguanineME614428--5.50166.0727
7-methylxanthine7-MethylxanthineME614429--3.20167.0571
acetaminophenAcetaminophenME614430--1.97152.0709
acetaminophen glucuronidep-AcetamidophenylglucuronideME614431--5.34328.1034
acetyl-galactosamineN-Acetyl-D-galactosamineME614432--5.19222.0975
adenosineAdenosineME614433--4.80268.1043
ADMADimethylarginineME614434--9.42203.1508
agmatineAgmatineME614435--8.83131.1294
ala-alaAla-AlaME614436--7.66161.0924
alanineAlanineME614437--7.5590.0552
allantoinAllantoinME614438--3.35159.0512
alpha-glycerophosphocholinesn-Glycero-3-phosphocholineME614439--10.12258.1100
anserineAnserineME614440--10.13241.1294
arginineArginineME614441--8.87175.1192
argininosuccinateArgininosuccinic acidME614442--9.10291.1303
asparagineAsparagineME614443--7.69133.0608
aspartateAspartic acidME614444--7.74134.0451
atenololAtenololME614445--6.62267.1714
beta-alaninebeta-AlanineME614446--7.7290.0552
beta-guanidinopropionic acid3-Guanidinopropanoic acidME614447--7.22132.0770
betaineBetaineME614448--8.64118.0863
bilirubinBilirubinME614449--1.69585.2723
biliverdinBiliverdinME614450--1.95583.2562
biopterinBiopterinME614451--4.94238.0939
butyrobetaine3-DehydroxycarnitineME614452--8.42146.1177
C10 carnitineCAR 10:0ME614469--6.90316.2493
C12:1 carnitineCAR 12:1ME614471--6.77342.2651
C12 carnitineCAR 12:0ME614470--6.74344.2806
C14:0 LPCLPC 14:0ME614596--7.69468.3099
C14:0 SMSM 18:1;O2/14:0ME614648--7.16675.5442
C14:1 carnitineCAR 14:1ME614473--6.61370.2961
C14:2 carnitineCAR 14:2ME614474--6.65368.2805
C14 carnitineCAR 14:0ME614472--6.61372.3117
C16:0 Ceramide (d18:1)Cer 18:1;O2/16:0ME614659--1.86538.5204
C16:0 LPCLPC 16:0ME614598--7.56496.3408
C16:0 LPELPE 16:0ME614614--6.15454.2936
C16:0 SMSM 18:1;O2/16:0ME614650--7.10703.5751
C16:1 LPCLPC 16:1ME614597--7.60494.3255
C16:1 LPC plasmalogenLPC P-16:1 or LPC O-16:2ME614611--7.41480.3462
C16:1 SMSM 18:1;O2/16:1ME614649--7.11701.5599
C16 carnitineCAR 16:0ME614475--6.50400.3431
C16-OH carnitineCAR 16:0;OHME614476--6.92416.3377
C18:0 LPCLPC 18:0ME614602--7.46524.3724
C18:0 LPELPE 18:0ME614618--6.08482.3249
C18:0 LPE BLPE 18:0ME614619--7.63482.3251
C18:0 SMSM 18:1;O2/18:0ME614652--7.02731.6067
C18:1 carnitineCAR 18:1ME614478--6.41426.3586
C18:1 LPCLPC 18:1ME614601--7.49522.3567
C18:1 LPC plasmalogenLPC P-18:0 or LPC O-18:1ME614612--7.60508.3773
C18:1 LPC plasmalogen minor A-ME614613--7.30508.3772
C18:1 LPELPE 18:1ME614617--6.10480.3095
C18:1-OH carnitineCAR 18:1;OHME614479--6.85442.3535
C18:1 SMSM 18:1;O2/18:1ME614651--7.02729.5916
C18:2 carnitineCAR 18:2ME614480--6.46424.3429
C18:2 LPCLPC 18:2ME614600--7.46520.3410
C18:2 LPELPE 18:2ME614616--6.06478.2940
C18:3 LPCLPC 18:3ME614599--7.56518.3231
C18:3 LPELPE 18:3ME614615--6.15476.2758
C18 carnitineCAR 18:0ME614477--6.39428.3746
C20:0 LPELPE 20:0ME614622--7.51510.3569
C20:0 SMSM 18:1;O2/20:0ME614653--6.98759.6378
C20:1 LPCLPC 20:1ME614606--7.40550.3878
C20:1 LPELPE 20:1ME614621--7.55508.3404
C20:3 LPCLPC 20:3ME614605--7.44546.3547
C20:4 carnitineCAR 20:4ME614482--6.36448.3430
C20:4 LPCLPC 20:4ME614604--7.38544.3405
C20:4 LPELPE 20:4ME614620--6.00502.2935
C20:5 LPCLPC 20:5ME614603--7.54542.3234
C20 carnitineCAR 20:0ME614481--6.32456.4060
C22:0 SMSM 18:1;O2/22:0ME614654--6.96787.6694
C22:4 LPCLPC 22:4ME614609--7.28572.3719
C22:5 LPCLPC 22:5ME614608--7.35570.3566
C22:6 LPCLPC 22:6ME614607--7.35568.3405
C22:6 LPELPE 22:6ME614623--5.98526.2939
C24:0 LPCLPC 24:0ME614610--7.20608.4658
C24:1 Ceramide (d18:1)Cer 18:1;O2/24:1ME614660--1.81648.6297
C26 carnitineCAR 26:0ME614483--6.13540.5008
C2 carnitineCAR 2:0ME614456--8.34204.1235
C30:0 PCPC 30:0ME614624--6.58706.5386
C32:2 PCPC 32:2ME614625--6.54730.5390
C34:0 PEPE 34:0ME614634--6.58720.5546
C34:1 DAGDG 34:1ME614663--1.62617.5143
C34:1 DAG_NH4DG 34:1ME614662--1.62612.5568
C34:2 DAGDG 34:2ME614661--1.66615.4986
C34:2 PCPC 34:2ME614627--7.67758.5697
C34:2 PEPE 34:2ME614633--5.40716.5232
C34:2 PE plasmalogenPE P-34:1 or PE O-34:2ME614641--5.34702.5443
C34:3 PCPC 34:3ME614626--6.54756.5531
C34:3 PC plasmalogenPC P-34:2 or PC O-34:3ME614629--6.43742.5751
C34:3 PE plasmalogenPE P-34:2 or PE O-34:3ME614640--5.34700.5283
C36:2 PCPC 36:2ME614628--7.68786.5994
C36:2 PEPE 36:2ME614636--5.36744.5544
C36:3 PE plasmalogenPE P-36:2 or PE O-36:3ME614643--5.32728.5601
C36:4 PEPE 36:4ME614635--5.33740.5231
C36:5 PC plasmalogenPC P-36:4 or PC O-36:5ME614630--6.34766.5749
C36:5 PE plasmalogenPE P-36:4 or PE O-36:5ME614642--5.27724.5281
C38:4 PEPE 38:4ME614638--5.30768.5541
C38:5 PE plasmalogenPE P-38:4 or PE O-38:5ME614646--5.25752.5592
C38:6 PC plasmalogenPC P-38:5 or PC O-38:6ME614632--6.31792.5909
C38:6 PEPE 38:6ME614637--5.31764.5226
C38:6 PE plasmalogenPE P-38:5 or PE O-38:6ME614645--5.25750.5438
C38:7 PC plasmalogenPC P-38:6 or PC O-38:7ME614631--6.30790.5750
C38:7 PE plasmalogenPE P-38:6 or PE O-38:7ME614644--5.26748.5279
C3 carnitineCAR 3:0ME614457--8.01218.1389
C3-DC carnitineCAR DC3:0ME614458--9.15248.1134
C3-DC-CH3 carnitineCAR 3:0;2MeME614459--8.26262.1286
C40:6 PEPE 40:6ME614639--5.28792.5541
C40:7 PE plasmalogenPE P-40:6 or PE O-40:7ME614647--5.22776.5594
C4 carnitineCAR 4:0ME614460--7.70232.1547
C4-OH carnitineCAR 4:0;OHME614461--8.53248.1495
C5:1 carnitineCAR 5:1ME614463--7.58244.1550
C5 carnitineCAR 5:0ME614462--7.49246.1705
C5-DC carnitineCAR DC5:0ME614464--8.03276.1441
C6 carnitineCAR 6:0ME614465--7.27260.1865
C7 carnitineCAR 7:0ME614466--7.19274.2018
C8 carnitineCAR 8:0ME614467--7.08288.2178
C9 carnitineCAR 9:0ME614468--6.97302.2333
cadaverineCadaverineME614453--9.01103.1232
caffeineCaffeineME614454--2.75195.0882
carnitineCarnitineME614455--8.49162.1127
carnosineCarnosineME614484--9.47227.1142
C-glycosyltryptophanC-GlycosyltryptophanME614485--6.90367.1513
cholineCholineME614486--7.94104.1071
citrullineCitrullineME614487--8.11176.1032
cortisolCortisolME614488--1.97363.2171
cortisoneCortisoneME614489--1.97361.2009
creatineCreatineME614490--8.05132.0771
creatinineCreatinineME614491--6.22114.0666
cyclohexylamineCyclohexylamineME614492--6.20100.1123
cys-glyCys-GlyME614493--7.66179.0488
cystineCystineME614494--8.84241.0315
cytidineCytidineME614495--5.61244.0933
cytosineCytosineME614496--5.61112.0507
deoxyguanosineDeoxyguanosineME614497--5.14268.1046
diacetylspermineN1,N12-DiacetylspermineME614498--9.95287.2448
dimethylglycineDimethylglycineME614499--8.25104.0707
DMGVDMGVME614500--7.66202.1190
ectoineEctoineME614501--8.62143.0819
GABAgamma-Aminobutyric acidME614502--7.27104.0707
gamma-glu-cysgamma-GlutamylcysteineME614503--7.67251.0700
glutamateGlutamic acidME614504--7.39148.0604
glutamineGlutamineME614505--7.79147.0763
glycineGlycineME614506--7.6676.0393
glycodeoxycholate/glycochenodeoxycholateGlycodeoxycholic acidME614507--4.14450.3231
gly-glyGly-GlyME614508--8.04133.0610
guanidinoacetic acidGuanidoacetic acidME614509--7.63118.0613
guanineGuanineME614510--5.20152.0570
guanosineGuanosineME614511--5.07284.0994
hippurateHippuric acidME614512--2.55180.0659
histamineHistamineME614513--8.86112.0872
histidineHistidineME614514--8.97156.0768
homoarginineHomoarginineME614515--8.91189.1350
homocysteineHomocysteineME614516--6.82136.0429
hydroxyprolineHydroxyprolineME614517--7.66132.0657
hypotaurineHypotaurineME614518--7.76110.0273
hypoxanthineHypoxanthineME614519--4.59137.0460
imidazoleacetic acidImidazoleacetic acidME614521--7.81127.0505
imidazole propionateImidazole propanoateME614520--7.19141.0664
inosineInosineME614522--4.68269.0883
isoleucineIsoleucineME614523--6.87132.1022
kynurenic acidKynurenic acidME614524--5.08190.0504
L-alpha-glutamyl-L-lysineGlu-LysME614525--9.45276.1558
leucineLeucineME614526--6.75132.1022
leu-glyLeu-GlyME614527--7.25189.1238
linoleoyl ethanolamideLinoleoyl-EAME614528--1.95324.2907
lysineLysineME614529--9.11147.1128
metforminMetforminME614530--6.97130.1093
methionineMethionineME614531--6.82150.0587
methionine sulfoxideMethionine sulfoxideME614532--8.38166.0538
myristoleateMyristoleic acidME614533--1.76227.2012
N1-acetylspermidineN1-AcetylspermidineME614534--9.47188.1760
N1-acetylspermineN1-AcetylspermineME614535--10.55245.2341
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME614536--4.11153.0661
"N2,N2-dimethylguanosine"N2,N2-DimethylguanosineME614537--5.13312.1305
N4-acetylcytidineN4-AcetylcytidineME614538--4.08286.1041
N6-acetyllysineN6-AcetyllysineME614541--8.10189.1234
"N6,N6-dimethyllysine"N(6),N(6)-Dimethyl-lysineME614539--9.91175.1444
"N6,N6,N6-trimethyllysine"N-6-TrimethyllysineME614540--10.82189.1599
N-acetylalanineN-AcetylalanineME614542--3.70132.0656
N-acetylaspartic acidN-Acetylaspartic acidME614543--4.31176.0554
N-acetylmethionineN-AcetylmethionineME614544--3.40192.0689
N-acetylornithineN-AcetylornithineME614545--8.17175.1084
N-acetylphenylalanineN-AcetylphenylalanineME614546--3.44208.0977
N-acetylputrescineN-AcetylputrescineME614547--7.65131.1180
N-alpha-acetylargininePelargonidinME614548--7.89217.1294
N-carbamoyl-beta-alanineUreidopropionic acidME614549--3.91133.0607
neopterinNeopterinME614550--5.55254.0888
niacinamideNiacinamideME614551--3.55123.0558
N-lauroylglycineNAGly 12:0ME614552--2.33258.2069
N-methylprolineN-Methyl-prolineME614553--8.31130.0866
NMMATarginineME614554--9.06189.1346
oleoyl glycineNAGly 18:1(9Z)ME614555--1.96340.2851
ornithineOrnithineME614556--8.97133.0973
pantothenatePantothenic acidME614557--2.99220.1179
pantothenolPantothenolME614558--3.62206.1397
phenylacetylglutaminealpha-N-PhenylacetylglutamineME614559--4.51265.1191
phenylacetylglycinePhenylacetylglycineME614560--2.68194.0814
phenylalaninePhenylalanineME614561--6.51166.0866
phenylalanine-d8PhenylalanineME614405--6.52174.1371
phosphocholineCholine phosphateME614562--10.60184.0738
phytosphingosinePhytosphingosineME614657--5.71318.3008
pipecolic acidPipecolic acidME614563--7.69130.0865
piperinePiperineME614564--1.93286.1440
pro-glyPro-GlyME614565--8.21173.0925
prolineProlineME614566--7.84116.0708
proline betaineProline betaineME614567--8.90144.1023
pseudouridinePseudouridineME614568--3.81245.0774
pterinPterinME614569--4.53164.0569
putrescinePutrescineME614570--9.0389.1076
pyridoxaminePyridoxamineME614571--9.10169.0951
pyridoxinePyridoxineME614572--5.84170.0814
pyroglutamic acidPyroglutamic acidME614573--6.44130.0498
quinineQuinineME614574--6.11325.1922
SDMASymmetric dimethylarginineME614575--9.34203.1508
serineSerineME614576--7.44106.0500
S-methyl-L-cysteine-S-oxideS-Methylcysteine S-oxideME614577--8.33152.0387
solanidineSolanidineME614578--5.70398.3425
spermidineSpermidineME614579--10.18146.1655
sphinganineSphinganineME614658--5.62302.3062
sphingosineSphingosineME614655--1.96300.2907
taurineTaurineME614580--5.87126.0223
thiamineThiamineME614581--9.30265.1115
threonineThreonineME614582--7.42120.0656
threo-sphingosine-ME614656--5.61300.2908
thyroxineThyroxineME614583--5.51777.6951
trigonellineTrigonellineME614584--8.56138.0552
triiodothyronineLiothyronineME614585--5.55651.7984
trimethylamine-N-oxideTrimethylamine N-oxideME614586--7.8076.0760
trimethylbenzeneTrimethylbenzeneME614587--1.97121.1015
tryptophanTryptophanME614588--6.30205.0974
tyrosineTyrosineME614589--6.61182.0813
urateUric acidME614590--4.08169.0362
urocanic acidUrocanic acidME614591--4.28139.0507
valineValineME614592--7.18118.0865
valine-d8ValineME614406--7.19126.1369
vitamin ARetinolME614593--1.59269.2269
xanthineXanthineME614594--3.57153.0411
xanthosineXanthosineME614595--4.10285.0830


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-methylurate1-Methyluric acidME614667--4.43181.0369
2-aminoadipatealpha-Aminoadipic acidME614668--5.02160.0616
2-aminobutyrate2-Aminobutyric acidME614669--2.85102.056
2-hydroxy-3-methylbutyrate/hydroxyisovalerate-ME614670--3.4117.0558
2-hydroxy-3-methylpentanoate/hydroxyisocaproate-ME614671--3.36131.0714
2-hydroxyglutarate2-Hydroxyglutaric acidME614672--6.7147.0299
2-hydroxyoctanoate2-Hydroxyoctanoic acidME614673--3.35159.1027
2-phosphoglycerate2-Phosphoglyceric acidME614674--9.1184.9857
3-3-hydroxyphenylpropionate3-(3-Hydroxyphenyl)propanoic acidME614675--3.53165.0558
3-hydroxydecanoate3-Hydroxydecanoic acidME614676--3.27187.1341
3-methyladipate/pimelate-ME614677--6.48159.0663
3-methylhistidine3-MethylhistidineME614678--3.8168.078
3-methylxanthine3-MethylxanthineME614679--3.25165.0418
3-phosphoglycerate3-Phosphoglyceric acidME614680--8.9184.9857
4-hydroxybenzaldehyde4-HydroxybenzaldehydeME614681--2.33121.0295
4-nitrophenol4-NitrophenolME614682--3.38138.0197
4-pyridoxate4-Pyridoxic acidME614683--3.54182.046
5-methyl-THF5-Methyl-THFME614777--7.5458.1794
6-phosphogluconate6-Phosphogluconic acidME614684--8.55275.0173
acetaminophen glucuronidep-AcetamidophenylglucuronideME614685--4.3326.0881
aconitatetrans-Aconitic acidME614686--8.77173.0092
adenineAdenineME614687--2.14134.0473
adenylosuccinateAdenylsuccinic acidME614778--10.04462.067
adipate/methylglutarate-ME614688--6.54145.0507
adonitol/arabitol-ME614689--1.58151.0612
ADPADPME614779--9.55426.0221
alpha-glycerophosphatesn-Glycero-3-phosphateME614690--7.03171.0065
alpha-hydroxybutyrate/beta-hydroxybutyrate/hydroxy...-ME614691--3.55103.0401
alpha-keto-beta-methylvalerate/alpha-ketoisocaproa...-ME614692--3.19129.0558
alpha-ketoisovalerateKetoisovaleric acidME614693--3.24115.0401
AMPAMPME614694--7.45346.0561
anhydroDglucose-ME614695--6.55161.0456
aspartateAspartic acidME614696--4.95132.0303
ATPATPME614697--11.3505.9884
bilirubinBilirubinME614698--14.61583.2572
caprylateCaprylic acidME614699--3.34143.1078
chenodeoxycholate/deoxycholateDeoxycholic acidME614780--3.8391.2854
citrate/isocitrateCitric acid/Isocitric acidME614700--8.77191.0198
CMPCMPME614701--7.25322.0446
CMPF3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acidME614702--6.89239.0925
corticosteroneCorticosteroneME614781--1.05345.2071
cys-gly-oxidizedCys-GlyME614703--6.25353.0598
cystathionineCystathionineME614704--5.15221.0602
cystineCystineME614705--5.76239.0166
cytidineCytidineME614706---242.0782
dCMPdCMPME614707--7.15306.0497
dTMPdTMPME614782--7.15321.0493
dUMPdUMPME614783--7.25307.0337
erythronate/threonate-ME614708--4.11135.03
erythrose-4-phosphateErythrose 4-phosphateME614709--6.5199.0013
FMNFMNME614710--7.2455.0973
folateFolic acidME614711--9.8440.1328
fructose/glucose/galactoseHexoseME614712---179.0561
fumarate/maleateFumaric acidME614713--6.73115.0037
gamma-linolenategamma-Linolenic acidME614714--3.09277.2174
GDPGDPME614784--10.2442.0171
glucuronateGlucuronic acidME614715--4.7193.0354
glutamateGlutamic acidME614716--4.91146.0459
glutathione oxidizedGlutathioneME614717--7.59611.1474
glutathione reducedGlutathioneME614718--5.75306.0767
glycerateGlyceric acidME614719--4105.0193
glycocholateGlycocholic acidME614720--3.73464.3021
glycocholate-d4Glycocholic acidME614666--3.73468.327
glycodeoxycholate/glycochenodeoxycholateGlycodeoxycholic acidME614721--3.66448.3071
guanineGuanineME614722--2.65150.0421
guanosineGuanosineME614723--2.85282.0844
hexose diphosphate-ME614724--9.84338.989
hexose monophosphateFructose 6-phosphateME614725--7.06259.0222
hippurateHippuric acidME614726--3.7178.051
homovanillateHomovanillic acidME614727--4.16181.0508
hypoxanthineHypoxanthineME614728--3.06135.0313
imidazolelactateImidazolelactic acidME614729--4.18155.0463
IMPIMPME614730--8.49347.0402
indolelactateIndolelactic acidME614731--4.2204.0667
indoxylsulfateIndoxyl sulfateME614732--3.76212.0024
inosineInosineME614733--3.17267.0733
inosine-15N4InosineME614665--3.16271.0615
inositolInositolME614734--2.47179.0562
kynurenineKynurenineME614785--3.1207.0775
lactateLactic acidME614735--3.6889.0244
levulinateLevulinic acidME614736--3.7115.0401
malateMalic acidME614737--6.73133.0143
malonateMalonic acidME614738--6.91103.0037
mesaconateMesaconic acidME614739--6.6129.0194
methylcysteineMethylcysteineME614740--3.32134.0282
methylmalonateMethylmalonic acidME614741--6.8117.0193
N-acetylalanineN-AcetylalanineME614742--3.59130.051
N-acetylcarnosineN-AcetylcarnosineME614743--3.79267.1098
N-acetylglutamateN-Acetylglutamic acidME614744--6.4188.0566
N-acetylserineN-AcetylserineME614745--3.73146.0459
NADNAD+ME614786--4.82662.1038
NADPNADP+ME614787--8.7742.0687
norepinephrineNorepinephrineME614746--2.06168.0667
orotateOrotic acidME614747--4.24155.0099
oxalateOxalic acidME614748--7.1888.988
pantothenatePantothenic acidME614749--3.72218.1034
pentose monophosphateRibose 5-phosphateME614750--7.01229.0121
PEPPhosphoenolpyruvic acidME614751--9.38166.9752
phenylacetatePhenyl acetateME614752--4.16135.0451
phenylacetylglutaminealpha-N-PhenylacetylglutamineME614753--3.59263.1035
phenyllactatePhenyllactic acidME614754--2.91165.0558
propionatePropionic acidME614755--3.873.0295
quinateQuinic acidME614756--4.05191.0562
quinolinateQuinolinic acidME614788--7.15166.0146
ranitidineRanitidineME614757--1.1313.134
riboflavinRiboflavinME614758--1.47375.1313
salicylateSalicylic acidME614759--3.62137.0245
salicylurateSalicyluric acidME614760--5.82194.0459
sebacateSebacic acidME614761--6.5201.1133
sorbitolSorbitolME614762--1.83181.0719
suberateSuberic acidME614763--6.45173.0819
succinateSuccinic acidME614764--6.6117.0193
succinyladenosineSuccinyladenosineME614765--7382.1004
sucrose/lactose/trehalose-ME614766--2.5341.108
taurineTaurineME614767--3.49124.0074
taurodeoxycholate/taurochenodeoxycholate-ME614768--3.3498.2895
thymineThymineME614769--1.13125.0357
thymine-d4ThymineME614664--1.25129.0609
UDP-galactose/UDP-glucoseUDP-glucoseME614789--6.87565.0487
UDP-glucuronateUDP-glucuronic acidME614790--8.8579.027
UMPUMPME614770--7.35323.0286
uracilUracilME614771--1.46111.02
urateUric acidME614772--4.96167.0211
uridineUridineME614773--1.66243.0621
warfarinWarfarinME614774--3.1307.0976
xanthineXanthineME614775--4.67151.0262
XMPXMPME614791--9.25363.0347
xyloseXyloseME614776--2.04149.0456


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
7-Dehydrodesmosterol7-Dehydro-desmosterolME614993--7.31383.3301
C14:0 CECE 14:0ME614885--11.69619.5406
C14:0 SMSM 18:1;O2/14:0ME614875--7.95675.5406
C16:0 CECE 16:0ME614887--12.11647.5719
C16:0 Ceramide (d18:1)Cer 18:1;O2/16:0ME614871--8.6538.519
C16:0 LPCLPC 16:0ME614793--4.99496.3394
C16:0 LPELPE 16:0ME614799--5454.2921
C16:0 SMSM 18:1;O2/16:0ME614877--8.47703.5719
C16:1 CECE 16:1ME614886--11.78645.5558
C16:1 MAGMG 16:1ME614898--5.07339.2497
C16:1 SMSM 18:1;O2/16:1ME614876--8.11701.5564
C18:0 CECE 18:0ME614891--12.54675.602
C18:0 LPCLPC 18:0ME614797--5.6524.3708
C18:0 LPELPE 18:0ME614802--5.62482.3237
C18:0 MAGMG 18:0ME614899--6.04381.2963
C18:0 SMSM 18:1;O2/18:0ME614879--8.96731.6033
C18:1 CECE 18:1ME614890--12.21673.5861
C18:1 LPCLPC 18:1ME614796--5.04522.3554
C18:1 LPELPE 18:1ME614801--5.07480.3082
C18:1 SMSM 18:1;O2/18:1ME614878--8.64729.5879
C18:2 CECE 18:2ME614889--11.88671.5713
C18:2 LPCLPC 18:2ME614795--4.7520.3397
C18:2 LPELPE 18:2ME614800--4.71478.2924
C18:3 CECE 18:3ME614888--11.6669.556
C18:3 LPCLPC 18:3ME614794--4.85518.3213
C20:0 LPELPE 20:0ME614804--5.29510.3552
C20:0 SMSM 18:1;O2/20:0ME614880--9.41759.6335
C20:3 CECE 20:3ME614894--11.98697.5862
C20:4 CECE 20:4ME614893--11.72695.5704
C20:4 LPCLPC 20:4ME614798--4.73544.3397
C20:4 LPELPE 20:4ME614803--4.74502.2925
C20:5 CECE 20:5ME614892--11.47693.5551
C22:0 Ceramide (d18:1)Cer 18:1;O2/22:0ME614872--9.92622.6112
C22:0 LPELPE 22:0ME614806--5.94538.3866
C22:0 SMSM 18:1;O2/22:0ME614882--9.82787.6654
C22:1 MAGMG 22:1ME614900--7.13430.3885
C22:1 SMSM 18:1;O2/22:1ME614881--9.56785.6504
C22:4 CECE 22:4ME614897--12.07723.6028
C22:5 CECE 22:5ME614896--11.81721.5864
C22:6 CECE 22:6ME614895--11.58719.5708
C22:6 LPELPE 22:6ME614805--4.73526.2929
C24:0 Ceramide (d18:1)Cer 18:1;O2/24:0ME614873--10.3650.6427
C24:0 PCPC 24:0ME614792--6.75622.4419
C24:0 SMSM 18:1;O2/24:0ME614884--10.21815.697
C24:1 Ceramide (d18:1)Cer 18:1;O2/24:1ME614874--9.97648.6271
C24:1 SMSM 18:1;O2/24:1ME614883--9.87813.6812
C30:0 DAGDG 30:0ME614901--8.97563.463
C30:0 PCPC 30:0ME614808--8.43706.5351
C30:1 PCPC 30:1ME614807--8.12704.5197
C32:0 DAGDG 32:0ME614904--9.41591.4944
C32:0 PCPC 32:0ME614811--8.9734.5665
C32:0 PEPE 32:0ME614843--8.17692.5194
C32:1 DAGDG 32:1ME614903--9.11589.4787
C32:1 PCPC 32:1ME614810--8.58732.5509
C32:1 PEPE 32:1ME614842--8.58690.5039
C32:2 DAGDG 32:2ME614902--8.79587.4634
C32:2 PCPC 32:2ME614809--8.24730.5354
C32:2 PIPI 32:2ME614866--7.4807.5079
C34:0 DAGDG 34:0ME614908--9.81619.5249
C34:0 PCPC 34:0ME614816--9.34762.5967
C34:0 PEPE 34:0ME614845--8.67720.5509
C34:1 DAGDG 34:1ME614907--9.53617.509
C34:1 PCPC 34:1ME614815--9.04760.5813
C34:1 PC plasmalogen-APC P-34:1 or PC O-34:2ME614831--9.32746.6027
C34:1 PC plasmalogen-BPC P-34:1 or PC O-34:2ME614832--9.61746.6024
C34:2 DAGDG 34:2ME614906--9.25615.4931
C34:2 PCPC 34:2ME614814--8.73758.5656
C34:2 PC plasmalogenPC P-34:2 or PC O-34:3ME614830--9.33744.5867
C34:2 PEPE 34:2ME614844--8.74716.5196
C34:2 PE plasmalogenPE P-34:1 or PE O-34:2ME614857--9.33702.54
C34:3 DAGDG 34:3ME614905--8.96613.4777
C34:3 PCPC 34:3ME614813--8.45756.5498
C34:3 PC plasmalogenPC P-34:2 or PC O-34:3ME614829--9.03742.5712
C34:3 PE plasmalogenPE P-34:2 or PE O-34:3ME614856--9.05700.5244
C34:4 PCPC 34:4ME614812--8.27754.5345
C34:5 PC plasmalogenPC P-34:5 or PC O-34:6ME614828--9.27738.5407
C36:0 DAGDG 36:0ME614912--10.16647.5565
C36:0 PEPE 36:0ME614850--9.12748.5815
C36:1 DAGDG 36:1ME614911--9.93645.5408
C36:1 PCPC 36:1ME614821--9.47788.6127
C36:1 PC plasmalogenPC P-36:1 or PC O-36:2ME614838--9.76774.6337
C36:1 PEPE 36:1ME614849--9.47746.567
C36:2 DAGDG 36:2ME614910--9.66643.525
C36:2 PCPC 36:2ME614820--9.18786.597
C36:2 PC plasmalogenPC P-36:2 or PC O-36:3ME614837--9.47772.6171
C36:2 PEPE 36:2ME614848--9.18744.551
C36:2 PE plasmalogenPE P-36:2 or PE O-36:3ME614861--9.73730.5719
C36:2 PSPS 36:2ME614867--8.08788.5406
C36:3 DAGDG 36:3ME614909--9.38641.5092
C36:3 PCPC 36:3ME614819--8.88784.5809
C36:3 PC plasmalogenPC P-36:3 or PC O-36:4ME614836--9.47770.6003
C36:3 PEPE 36:3ME614847--8.88742.5352
C36:3 PE plasmalogenPE P-36:2 or PE O-36:3ME614860--9.47728.5561
C36:4 DAGDG 36:4ME614913--9.24639.493
C36:4 PC-APC 36:4ME614817--8.56782.5657
C36:4 PC-BPC 36:4ME614818--8.76782.5649
C36:4 PC plasmalogenPC P-36:4 or PC O-36:5ME614835--9.22768.5858
C36:4 PEPE 36:4ME614846--8.76740.5199
C36:4 PE plasmalogenPE P-36:4 or PE O-36:5ME614859--9.19726.5397
C36:5 PC plasmalogen-APC P-36:5 or PC O-36:6ME614833--8.78766.5689
C36:5 PC plasmalogen-BPC O-16:1/20:4ME614834--9.04766.57
C36:5 PE plasmalogenPE P-36:4 or PE O-36:5ME614858--9.05724.5246
C38:2 PCPC 38:2ME614825--9.55814.6285
C38:2 PEPE 38:2ME614854--8.97772.5802
C38:3 PCPC 38:3ME614824--9.34812.6115
C38:4 DAGDG 38:4ME614915--9.66667.5251
C38:4 PCPC 38:4ME614823--9.22810.5961
C38:4 PC plasmalogenPC P-38:4 or PC O-38:5ME614841--9.49796.6167
C38:4 PEPE 38:4ME614853--9.22768.5502
C38:5 DAGDG 38:5ME614914--9.36665.5084
C38:5 PEPE 38:5ME614852--8.9766.5344
C38:5 PE plasmalogenPE P-38:4 or PE O-38:5ME614864--9.47752.555
C38:6 PCPC 38:6ME614822--8.7806.5651
C38:6 PC plasmalogenPC P-38:5 or PC O-38:6ME614840--9.09792.585
C38:6 PEPE 38:6ME614851--8.58764.5189
C38:6 PE plasmalogenPE P-38:5 or PE O-38:6ME614863--9.16750.5393
C38:7 PC plasmalogenPC P-38:6 or PC O-38:7ME614839--8.97790.57
C38:7 PE plasmalogenPE P-38:6 or PE O-38:7ME614862--8.97748.5238
C40:6 PCPC 40:6ME614827--9834.5961
C40:6 PEPE 40:6ME614855--9.15792.5498
C40:7 PE plasmalogenPE P-40:6 or PE O-40:7ME614865--9.4776.5547
C40:9 PCPC 40:9ME614826--8.69828.548
C41:0 TAGTG 41:0ME614916--10.86731.6134
C42:0 TAGTG 42:0ME614917--11.02745.6292
C43:0 TAGTG 43:0ME614920--11.16759.6436
C43:1 TAGTG 43:1ME614919--10.98757.6282
C43:2 TAGTG 43:2ME614918--10.73755.6124
C44:0 TAGTG 44:0ME614923--11.33773.6594
C44:1 TAGTG 44:1ME614922--11.12771.6437
C44:2 TAGTG 44:2ME614921--10.89769.6282
C45:0 TAGTG 45:0ME614927--11.49787.6749
C45:1 TAGTG 45:1ME614926--11.26785.6596
C45:2 TAGTG 45:2ME614925--11.08783.6439
C45:3 TAGTG 45:3ME614924--10.91781.6282
C46:0 TAGTG 46:0ME614932--11.64801.6907
C46:1 TAGTG 46:1ME614931--11.42799.6752
C46:2 TAGTG 46:2ME614930--11.19797.6596
C46:3 TAGTG 46:3ME614929--10.97795.6441
C46:4 TAGTG 46:4ME614928--10.75793.6284
C47:0 TAGTG 47:0ME614935--11.81815.7063
C47:1 TAGTG 47:1ME614934--11.57813.6912
C47:2 TAGTG 47:2ME614933--11.36811.6753
C48:0 TAGTG 48:0ME614941--11.98829.7224
C48:1 TAGTG 48:1ME614940--11.74827.7065
C48:2 TAGTG 48:2ME614939--11.49825.691
C48:3 TAGTG 48:3ME614938--11.28823.6754
C48:4 TAGTG 48:4ME614937--11.05821.6599
C48:5 TAGTG 48:5ME614936--10.83819.6439
C49:0 TAGTG 49:0ME614945--12.15843.7368
C49:1 TAGTG 49:1ME614944--11.91841.7215
C49:2 TAGTG 49:2ME614943--11.65839.7061
C49:3 TAGTG 49:3ME614942--11.43837.6902
C50:0 TAGTG 50:0ME614952--12.35857.753
C50:1 TAGTG 50:1ME614951--12.07855.7369
C50:2 TAGTG 50:2ME614950--11.83853.7211
C50:3 TAGTG 50:3ME614949--11.58851.7049
C50:4 TAGTG 50:4ME614948--11.36849.6899
C50:5 TAGTG 50:5ME614947--11.13847.6742
C50:6 TAGTG 50:6ME614946--11.07845.6588
C51:0 TAGTG 51:0ME614956--12.51871.7684
C51:1 TAGTG 51:1ME614955--12.25869.7534
C51:2 TAGTG 51:2ME614954--12.01867.7369
C51:3 TAGTG 51:3ME614953--11.76865.722
C52:0 TAGTG 52:0ME614964--12.73885.7849
C52:1 TAGTG 52:1ME614963--12.44883.7688
C52:2 TAGTG 52:2ME614962--12.17881.7526
C52:3 TAGTG 52:3ME614961--11.92879.7367
C52:4 TAGTG 52:4ME614960--11.67877.7209
C52:5 TAGTG 52:5ME614959--11.44875.7054
C52:6 TAGTG 52:6ME614958--11.37873.6905
C52:7 TAGTG 52:7ME614957--11.16871.6751
C53:2 TAGTG 53:2ME614966--12.36895.7691
C53:3 TAGTG 53:3ME614965--12.1893.7531
C54:1 TAGTG 54:1ME614974--12.83911.8009
C54:2 TAGTG 54:2ME614973--12.54909.7847
C54:3 TAGTG 54:3ME614972--12.28907.7688
C54:4 TAGTG 54:4ME614971--12.02905.7528
C54:5 TAGTG 54:5ME614970--11.76903.7368
C54:6 TAGTG 54:6ME614969--11.54901.7213
C54:7 TAGTG 54:7ME614968--11.45899.7065
C54:8 TAGTG 54:8ME614967--11.24897.6911
C55:2 TAGTG 55:2ME614976--12.75923.8011
C55:3 TAGTG 55:3ME614975--12.46921.7854
C56:1 TAGTG 56:1ME614985--13.26939.8324
C56:2 TAGTG 56:2ME614984--12.94937.8167
C56:3 TAGTG 56:3ME614983--12.64935.801
C56:4 TAGTG 56:4ME614982--12.38933.7845
C56:5 TAGTG 56:5ME614981--12.12931.7665
C56:6 TAGTG 56:6ME614980--11.97929.7521
C56:7 TAGTG 56:7ME614979--11.78927.7367
C56:8 TAGTG 56:8ME614978--11.54925.7221
C56:9 TAGTG 56:9ME614977--11.32923.7069
C58:10 TAGTG 58:10ME614987--11.47949.7215
C58:11 TAGTG 58:11ME614986--11.29947.7061
C58:6 TAGTG 58:6ME614991--12.24957.7839
C58:7 TAGTG 58:7ME614990--11.98955.7676
C58:8 TAGTG 58:8ME614989--11.85953.7525
C58:9 TAGTG 58:9ME614988--11.64951.7359
C60:12 TAGTG 60:12ME614992--11.42973.7219
CholesterolCholesterolME614994--7.63369.3505
Coenzyme Q10_NaCoenzyme Q10ME614996--11.68885.6693
NH4_C14:0 CECE 14:0ME614997--11.69614.5855
NH4_C16:0 CECE 16:0ME614999--12.11642.617
NH4_C16:1 CECE 16:1ME614998--11.78640.6005
NH4_C18:0 CECE 18:0ME615003--12.54670.6478
NH4_C18:0 MAG-ME615010--6.04376.3411
NH4_C18:1 CECE 18:1ME615002--12.2668.6319
NH4_C18:2 CECE 18:2ME615001--11.88666.6161
NH4_C18:3 CECE 18:3ME615000--11.6664.6007
NH4_C20:3 CECE 20:3ME615006--11.98692.6309
NH4_C20:4 CECE 20:4ME615005--11.72690.6152
NH4_C20:5 CECE 20:5ME615004--11.47688.5997
NH4_C22:4 CECE 22:4ME615009--12.08718.6468
NH4_C22:5 CECE 22:5ME615008--11.81716.631
NH4_C22:6 CECE 22:6ME615007--11.58714.6155
NH4_C32:0 DAGDG 32:0ME615011--9.41586.539
NH4_C34:1 DAGDG 34:1ME615014--9.53612.5538
NH4_C34:2 DAGDG 34:2ME615013--9.24610.5379
NH4_C34:3 DAGDG 34:3ME615012--8.96608.5234
NH4_C36:0 DAG-ME615018--10.16642.6012
NH4_C36:1 DAGDG 36:1ME615017--9.93640.5856
NH4_C36:2 DAGDG 36:2ME615016--9.66638.5698
NH4_C36:3 DAGDG 36:3ME615015--9.37636.5538
NH4_C38:4 DAG-ME615020--9.66662.57
NH4_C38:5 DAGDG 38:5ME615019--9.36660.5542
NH4_C41:0 TAGTG 41:0ME615021--10.87726.6581
NH4_C42:0 TAGTG 42:0ME615022--11.04740.6739
NH4_C43:0 TAGTG 43:0ME615025--11.17754.6883
NH4_C43:1 TAGTG 43:1ME615024--10.98752.6728
NH4_C43:2 TAG-ME615023--10.73750.6572
NH4_C44:0 TAGTG 44:0ME615028--11.33768.7041
NH4_C44:1 TAGTG 44:1ME615027--11.12766.6877
NH4_C44:2 TAGTG 44:2ME615026--10.88764.6728
NH4_C45:1 TAGTG 45:1ME615031--11.26780.7042
NH4_C45:2 TAGTG 45:2ME615030--11.04778.6885
NH4_C45:3 TAGTG 45:3ME615029--10.91776.6723
NH4_C46:0 TAGTG 46:0ME615036--11.65796.7353
NH4_C46:1 TAGTG 46:1ME615035--11.41794.7191
NH4_C46:2 TAGTG 46:2ME615034--11.19792.704
NH4_C46:3 TAGTG 46:3ME615033--10.98790.6885
NH4_C46:4 TAGTG 46:4ME615032--10.75788.6729
NH4_C47:1 TAGTG 47:1ME615038--11.58808.7356
NH4_C47:2 TAGTG 47:2ME615037--11.34806.7198
NH4_C48:0 TAGTG 48:0ME615044--11.98824.7667
NH4_C48:1 TAGTG 48:1ME615043--11.74822.7512
NH4_C48:2 TAGTG 48:2ME615042--11.49820.7352
NH4_C48:3 TAGTG 48:3ME615041--11.28818.7199
NH4_C48:4 TAGTG 48:4ME615040--11.05816.7045
NH4_C48:5 TAGTG 48:5ME615039--10.88814.6886
NH4_C49:1 TAGTG 49:1ME615047--11.91836.766
NH4_C49:2 TAGTG 49:2ME615046--11.66834.7513
NH4_C49:3 TAGTG 49:3ME615045--11.43832.7356
NH4_C50:0 TAGTG 50:0ME615054--12.35852.7976
NH4_C50:1 TAGTG 50:1ME615053--12.07850.7817
NH4_C50:2 TAGTG 50:2ME615052--11.84848.766
NH4_C50:3 TAGTG 50:3ME615051--11.58846.75
NH4_C50:4 TAGTG 50:4ME615050--11.36844.7346
NH4_C50:5 TAGTG 50:5ME615049--11.13842.7184
NH4_C50:6 TAGTG 50:6ME615048--11.07840.7033
NH4_C51:0 TAGTG 51:0ME615058--12.54866.813
NH4_C51:1 TAGTG 51:1ME615057--12.25864.7976
NH4_C51:2 TAG-ME615056--12862.7818
NH4_C51:3 TAG-ME615055--11.76860.766
NH4_C52:0 TAGTG 52:0ME615065--12.73880.8293
NH4_C52:1 TAGTG 52:1ME615064--12.44878.8135
NH4_C52:2 TAGTG 52:2ME615063--12.18876.7977
NH4_C52:3 TAGTG 52:3ME615062--11.92874.781
NH4_C52:5 TAGTG 52:5ME615061--11.44870.7501
NH4_C52:6 TAGTG 52:6ME615060--11.37868.7349
NH4_C52:7 TAGTG 52:7ME615059--11.17866.7196
NH4_C53:2 TAGTG 53:2ME615067--12.35890.8137
NH4_C53:3 TAGTG 53:3ME615066--12.1888.7977
NH4_C54:1 TAGTG 54:1ME615075--12.83906.8453
NH4_C54:2 TAGTG 54:2ME615074--12.54904.8294
NH4_C54:3 TAGTG 54:3ME615073--12.27902.8136
NH4_C54:4 TAGTG 54:4ME615072--12.02900.7968
NH4_C54:5 TAGTG 54:5ME615071--11.76898.7816
NH4_C54:6 TAGTG 54:6ME615070--11.54896.7661
NH4_C54:7 TAGTG 54:7ME615069--11.45894.751
NH4_C54:8 TAGTG 54:8ME615068--11.24892.7363
NH4_C55:2 TAGTG 55:2ME615077--12.75918.845
NH4_C55:3 TAGTG 55:3ME615076--12.45916.8291
NH4_C56:1 TAGTG 56:1ME615086--13.26934.8769
NH4_C56:2 TAGTG 56:2ME615085--12.94932.8612
NH4_C56:3 TAGTG 56:3ME615084--12.63930.8455
NH4_C56:4 TAG-ME615083--12.36928.8296
NH4_C56:5 TAGTG 56:5ME615082--12.12926.8127
NH4_C56:6 TAGTG 56:6ME615081--11.97924.7979
NH4_C56:7 TAGTG 56:7ME615080--11.78922.7816
NH4_C56:8 TAGTG 56:8ME615079--11.54920.7667
NH4_C56:9 TAGTG 56:9ME615078--11.33918.7511
NH4_C58:10 TAGTG 58:10ME615088--11.47944.7663
NH4_C58:11 TAGTG 58:11ME615087--11.29942.7504
NH4_C58:6 TAGTG 58:6ME615092--12.25952.8278
NH4_C58:7 TAGTG 58:7ME615091--11.98950.8114
NH4_C58:8 TAGTG 58:8ME615090--11.86948.7971
NH4_C58:9 TAGTG 58:9ME615089--11.64946.7813
NH4_C60:12 TAGTG 60:12ME615093--11.42968.7669
N-OleoylethanolamineOleoyl-EAME614870--5.34326.3044
palmithoylethanolamide-ME614869--5.16300.2888
piperinePiperineME614995--3.75286.1429
sphingosineSphingosineME614868--4.29300.2888


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
10-heptadecenoate-ME615107--14.60267.2329
10-nonadecenoate-ME615114--15.54295.2642
11-HETE11-HETEME615146--11.88319.2279
12-HETE/8-HETE-ME615145--12.01319.2279
13-docosenoate-ME615125--16.73337.3113
13-HODE13-HODEME615143--11.61295.2278
15-HETE15-HETEME615147--11.72319.2279
15R-15-methyl PGA2-ME615094--9.72347.2229
15R-15-methyl PGF2a-ME615098--8.24367.2490
15S-15-methyl PGD2-ME615095--8.69365.2334
15S-15-methyl PGE1-ME615096--8.56367.2491
15S-15-methyl PGE2-ME615097--8.42365.2334
16-hydroxypalmitateJuniperic acidME615141--11.15271.2280
17-methylstearateXi-17-Methyloctadecanoic acidME615127--16.17297.2799
2-aminooctanoate2-Aminocaprylic acidME615149--1.46158.1187
2-hydroxyhexadecanoate2-Hydroxypalmitic acidME615142--13.77271.2279
3-hydroxydecanoate3-Hydroxydecanoic acidME615139--8.50187.1331
3-hydroxyhexanoate3S-Hydroxyhexanoic acidME615140--1.56131.0702
3-hydroxyoctanoate3-Hydroxyoctanoic acidME615138--5.92159.1016
3-methyladipate3-Methyladipic acidME615129--1.33159.0652
3-oxooctadecanoate-ME615148--14.40297.2433
4-hydroxystyrene4-HydroxystyreneME615159--2.42119.0502
5-dodecenoate5-Dodecenoic acidME615100--11.60197.1538
"9,10-diHOME"9,10-DiHOMEME615144--10.14313.2387
9-cis-retinoic acid9-cis-Retinoic acidME615150--12.76299.2017
adrenateAdrenic acidME615124--14.90331.2643
alpha-linolenatealpha-Linolenic acidME615110--13.61277.2172
arachidateArachidic acidME615121--16.74311.2957
arachidonateArachidonic acidME615117--14.17303.2330
azelateAzelaic acidME615131--4.54187.0967
caprateCapric acidME615099--10.90171.1380
chenodeoxycholateChenodeoxycholic acidME615151--10.50391.2854
cholateCholic acidME615153--9.12407.2804
deoxycholateDeoxycholic acidME615152--10.70391.2857
docosahexaenoateDocosahexaenoic acidME615122--13.95327.2330
docosapentaenoateDocosapentaenoic acidME615123--14.30329.2485
dodecanedioateDodecanedioic acidME615134--8.01229.1441
dodecanoateLauric acidME615101--12.48199.1695
eicosadienoate11Z,14Z-Eicosadienoic acidME615119--15.24307.2642
eicosanedioateEicosanedioic acidME615137--13.16341.2698
eicosapentaenoateEicosapentaenoic acidME615116--13.50301.2173
eicosatrienoateDihomo-gamma-linolenic acidME615118--14.63305.2485
eicosenoateEicosenoic acidME615120--15.93309.2800
formylmethionineN-FormylmethionineME615163--1.04176.0377
gamma-linolenategamma-Linolenic acidME615109--13.72277.2172
glucose/fructose/galactoseHexoseME615164--0.66179.0552
glycochenodeoxycholateGlycochenodeoxycholic acidME615155--9.23448.3070
glycocholateGlycocholic acidME615154--8.13464.3017
glycodeoxycholateGlycodeoxycholic acidME615156--9.47448.3070
glycoursodeoxycholateGlycoursodeoxycholic acidME615157--8.08448.3069
heptadecanoateMargaric acidME615108--15.45269.2486
hexadecanedioateHexadecanedioic acidME615136--10.73285.2072
hydrochlorothiazideHydrochlorothiazideME615168--1.32295.9572
levulinateLevulinic acidME615130--0.89115.0388
linoleateLinoleic acidME615111--14.33279.2329
mandelateMandelic acidME615161--1.96151.0389
myristateMyristic acidME615103--13.85227.2011
myristoleateMyristoleic acidME615102--12.86225.1855
nervonic acidNervonic acidME615126--17.62365.3424
nonadecanoateNonadecylic acidME615115--16.32297.2798
oleateOleic acidME615112--15.09281.2486
oxypurinolOxypurinolME615160--0.71151.0250
palmitatePalmitic acidME615106--14.96255.2328
palmitoleatePalmitoleic acidME615105--14.06253.2170
pentadecanoatePentadecylic acidME615104--14.44241.2169
phenylacetylglutaminealpha-N-PhenylacetylglutamineME615167--1.37263.1038
phenyllactatePhenyllactic acidME615162--2.42165.0547
phytanatePhytanic acidME615128--16.73311.2956
ribothymidineRibothymidineME615166--0.84257.0776
salicylateSalicylic acidME615158--3.09137.0232
sebacateSebacic acidME615132--6.19201.1125
stearateStearic acidME615113--15.89283.2643
tetradecanedioateTetradecanedioic acidME615135--9.42257.1757
theophyllineTheophyllineME615165--0.95179.0574
undecanedionateUndecanedioic acidME615133--7.20215.1283
warfarinWarfarinME615169--9.20307.0978


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