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Analysis: GC

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1,3,5-trimethylcyanuric acid-ME279443--416269171
2-aminobutyric acid2-Aminobutyric acidME2794426657C02721285825130
2-deoxytetronic acid3,4-Dihydroxybutyric acidME279441150929-433456189
2-hydroxybutanoic acid2-Hydroxybutyric acidME279440440864C05984258161131
2-hydroxyglutaric acid2-Hydroxyglutaric acidME27943943C02630506306247
2-ketoisocaproic acidKetoleucineME27943870C0023331076189
3-(3-hydroxyphenyl)propionic acid3-(3-Hydroxyphenyl)propanoic acidME27943791C11457583925192
3,6-anhydro-D-galactose3,6-Anhydro-galactoseME27943616069996C06474588886231
3-aminoisobutyric acid3-Aminoisobutanoic acidME27943564956C05145452655248
3-hydroxybutyric acid3-Hydroxybutyric acidME27943492135C01089278829191
3-hydroxypropionic acidHydroxypropionic acidME27943368152C01013269265177
4-hydroxybutyric acid4-Hydroxybutyric acidME27943210413C00989325027233
5-methoxytryptamine5-MethoxytryptamineME2794311833C05659864466174
6-deoxyglucitol6-DeoxyglucitolME279430151266-599776117
adenosineAdenosineME27942960961C00212918039236
alanineAlanineME2794285950C00041243971116
allantoic acidAllantoic acidME279427203C00499723539259
alpha-aminoadipic acidalpha-Aminoadipic acidME27942692136C00956573295260
alpha-ketoglutarate2-Oxoglutaric acidME27942551C00026507392198
aminomalonateAminomalonic acidME279424100714C00872455754218
arachidic acidArachidic acidME27942310467C06425856421117
asparagineAsparagineME2794226267C00152553078188
aspartic acidAspartic acidME2794215960C00049480387232
benzoic acidBenzoic acidME279420243C00180339067179
beta-alaninebeta-AlanineME279419239C00099435564248
capric acidCapric acidME2794182969C01571452386229
caprylic acidCaprylic acidME279417379C06423343457201
catecholPyrocatecholME279416289C00090376695254
citric acidCitric acidME279415311C00158617342273
citrullineCitrullineME2794149750C00327621404157
conduritol-beta-epoxideConduritol epoxideME2794139989541-675635318
creatinineCreatinineME279412588C00791502599115
cysteineCysteineME2794115862C00097500158220
cystineCystineME279410595C01420804619218
D-erythro-sphingosineSphingosineME2794095280335C00319859500204
dodecanolDodecanolME2794088193C02277507619243
erythritolErythritolME279407222285C00503471922217
ethanolamineEthanolamineME279406700C00189344719174
fructoseFructoseME279405439709C02336639442307
fucoseFucoseME279404439650C02095578299160
fumaric acidFumaric acidME279403444972C00122390016245
glucoseGlucoseME27940264689C00221675179217
glucose-1-phosphateGlucose 1-phosphateME27940165533C00103594647217
glutamic acidGlutamic acidME27940033032C00025527086246
glutamineGlutamineME2793995961C00064600000156
glyceric acidGlyceric acidME279398439194C00258377495189
glycerolGlycerolME279397753C00116344466205
glycerol-3-galactosideGalactosylglycerolME27939616048618C05401805227204
glycerol-alpha-phosphatesn-Glycero-3-phosphateME279395754C03189590747357
glycineGlycineME279394750C00037368707248
glycolic acidGlycolic acidME279393757C00160227636177
heptadecanoic acidMargaric acidME27939210465-751309117
hexadecaneHexadecaneME27939111006-52596485
hexitolSorbitolME279390453C00392704741217
hexoseHexoseME279389206C00738642640319
hexuronic acidHexuronic acidME279388152867-667373160
hippuric acidHippuric acidME279387464C01586636836206
hydrocinnamic acidHydrocinnamic acidME279386107C05629434422104
hydroxycarbamate NISTHydroxycarbamic acidME27938516639161-325318278
hydroxylamineHydroxylamineME279384787C00192255241146
indole-3-acetateIndoleacetic acidME279383802C00954684929202
indole-3-lactateIndolelactic acidME27938292904C02043764586202
indole-3-propionic acid3-Indolepropionic acidME2793813744-732249202
indoxyl sulfateIndoxyl sulfateME27938010258-577333277
inosineInosineME2793796021C00294897434230
isocitric acidIsocitric acidME2793785318532C00451617338245
isohexonic acid-ME279377604-698302333
isoleucineIsoleucineME2793766306C00407359251158
isothreonic acidD-Threonic acidME279375151152C00639489385292
lactamideLactamideME27937494220-265698232
lactic acidLactic acidME279373612C01432217657191
lauric acidLauric acidME2793723893C02679547906117
leucineLeucineME2793716106C00123346101158
linoleic acidLinoleic acidME2793705280450C01595777414150
lysineLysineME2793695962C00047663483156
lyxitolL-ArabitolME279368439255C00532573587217
lyxoseLyxoseME279367439240C00476541086217
malic acidMalic acidME279366525C00711463180233
maltoseMaltoseME279365439186C00208946601204
mannoseMannoseME27936418950C00159645856205
methionineMethionineME2793636137C00073483560176
methionine sulfoxideMethionine sulfoxideME279362158980C02989637588128
myo-inositolMyo-inositolME279361892C00137730022305
myristic acidMyristic acidME27936011005C06424634414285
octadecanolStearyl alcoholME2793598221-755409327
oleic acidOleic acidME279358445639C00712779120339
ornithineOrnithineME2793576262C00077527113142
oxalic acidOxalic acidME279356971C00209260513190
oxoprolineOxoprolineME2793557405C01879485935156
palmitic acidPalmitic acidME279354985C00249713809313
palmitoleic acidPalmitoleic acidME279353445638C08362706508311
pantothenic acidPantothenic acidME2793526613C12276690887291
pelargonic acidPelargonic acidME2793518158C01601399229117
phenolPhenolME279350996C00146218927151
phenylalaninePhenylalanineME2793496140C00079537804218
phenylethylaminePhenylethylamineME2793481001C05332510327174
phosphatePhosphoric acidME2793471004C00009345365314
pimelic acidPimelic acidME279346385C02656523205155
pinitolPinitolME279345164619C03844622466260
prolineProlineME279344145742C00148364523142
pseudo uridinePseudouridineME27934315047C02067813899217
pyruvic acidPyruvic acidME2793421060C00022211003174
raffinoseRaffinoseME279341439242C004921120886361
ribitolRibitolME279340827C00474575497217
ribonic acidRibonic acidME2793395460677C01685599680292
riboseRiboseME2793385779C00121553135217
saccharic acidGlucaric acidME27933733037C00818699211333
serineSerineME2793365951C00065395020218
stearic acidStearic acidME2793355281C01530787622117
succinic acidSuccinic acidME2793341110C00042370608247
sucroseSucroseME2793335988C00089915139271
sulfuric acidTG 16:0_18:1_18:1ME2793321118C00059282411227
taurineTaurineME2793311123C00245556690326
threonic acidThreonic acidME2793305460407C01620497572292
threonineThreonineME2793296288C00188409568218
thymidineThymidineME2793285789C00214349402170
thymineThymineME2793271135C00178420133255
trans-4-hydroxyprolinetrans-4-HydroxyprolineME2793265810C01157484934140
tryptophanTryptophanME2793256305C00078780482202
tyrosineTyrosineME2793246057C00082671252218
uracilUracilME2793231174C00106385735241
ureaUreaME2793221176C00086329351189
uric acidUric acidME2793211175C00366731038441
uridineUridineME2793206029C00299861508217
valineValineME2793196287C00183313502144
xylitolXylitolME2793186912C00379567437217
xyloseXyloseME279317135191C00181543267103
xylulose NISTXyluloseME279316439205C00312553450173


Analysis: Reversed phase POSITIVE ION MODE/Orbitrap

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1_CE(22:1) iSTD [M+Chol-head–H2O+H]+-ME279444--11.551076.0144
1_CE(22:1) iSTD [M+Na]+-ME279445--11.54729.652
1_CE(22:1) iSTD [M+NH4]+-ME279446--11.55724.6966
1_Cer(d18:1/17:0) iSTD [M+H]+-ME279447--5.84552.535
1_Cer(d18:1/17:0) iSTD [M+H–H2O]+-ME279448--5.84534.5245
1_Cer(d18:1/17:0) iSTD [M+Na]+-ME279449--5.84574.517
1_Cholesterol d7 iSTD [M–H2O+H]+-ME279450--4.72376.3955
1_CUDA iSTD [M+H]+-ME279451--0.72341.2799
1_DG(12:0/12:0/0:0) iSTD [M+K]+-ME279452--4.21495.3446
1_DG(12:0/12:0/0:0) iSTD [M+Na]+-ME279453--4.2479.3707
1_DG(12:0/12:0/0:0) iSTD [M+NH4]+-ME279454--4.2474.4153
1_DG(18:1/2:0/0:0) iSTD [M+K]+-ME279455--3.14437.2664
1_DG(18:1/2:0/0:0) iSTD [M+Na]+-ME279456--3.15421.2924
1_DG(18:1/2:0/0:0) iSTD [M+NH4]+-ME279457--3.15416.3371
1_LPC(17:0) iSTD [M+H]+-ME279458--1.69510.3554
1_LPE(17:1) iSTD [M+H]+-ME279459--1.22466.2928
1_MG(17:0/0:0/0:0) iSTD [M+H]+-ME279461--2.99345.2999
1_MG(17:0/0:0/0:0) iSTD [M+Na]+-ME279462--2.99367.2819
1_MG (17:0/0:0/0:0) iSTD [M+NH4]+-ME279460--2.99362.3265
1_PC(12:0/13:0) iSTD [M+H]+-ME279463--3.46636.4599
1_PE(17:0/17:0) iSTD [M+H]+-ME279464--6.16720.5538
1_SM(d18:1/17:0) iSTD [M+H]+-ME279465--4.98717.5905
1_Sphingosine(d17:1) iSTD [M+H]+-ME279466--1.07286.2741
1_TAG d5(17:0/17:1/17:0) iSTD [M+K]+-ME279467--10.85890.7622
1_TAG d5(17:0/17:1/17:0) iSTD [M+Na]+-ME279468--10.85874.7882
1_TAG d5(17:0/17:1/17:0) iSTD [M+NH4]+-ME279469--10.85869.8329
9-HODE cholesteryl ester-ME279470--8.07687.5692
AC(10:0) [M+H]+CAR 10:0ME279472--0.69316.2482
AC(14:1) [M+H]+CAR 14:1ME279473--0.75370.2952
AC(18:1) [M+H]+CAR 18:1ME279474--1.6426.3578
AC(18:2) [M+H]+CAR 18:2ME279475--1.21424.3421
AC 20:4; [M]+CAR 20:4ME279471--1.19448.342
AC(8:1) [M+H]+CAR 8:1ME279476--0.44286.2013
Acetyl-DL-carnitineCAR 2:0ME279477--0.38204.123
CE(16:1) [M+NH4]+CE 16:1ME279483--10.17640.6027
CE(18:1) [M+NH4]+CE 18:1ME279484--10.68668.634
CE(18:2) [M+NH4]+CE 18:2ME279485--10.24666.6184
CE(18:3) [M+NH4]+CE 18:3ME279486--9.82664.6027
CE(20:2) [M+NH4]+CE 20:2ME279487--10.57694.6497
CE(20:3) [M+NH4]+CE 20:3ME279488--10.31692.634
CE(20:4) [M+NH4]+CE 20:4ME279489--9.98690.6184
CE(20:5) [M+NH4]+CE 20:5ME279490--9.55688.6027
CE 22:1; [M+NH4]+CE 22:1ME279478--11.58724.6971
CE 22:2; [M+NH4]+CE 22:2ME279479--11.16722.6818
CE 22:4; [M+NH4]+CE 22:4ME279480--10.37718.6497
CE 22:5; [M+NH4]+CE 22:5ME279481--10.13716.6338
CE(22:6) [M+NH4]+CE 22:6ME279491--9.72714.6184
CE 24:1; [M+NH4]+CE 24:1ME279482--11.89752.728
Cer(d40:1) [M+H]+Cer 40:1;O2ME279492--7.47622.6133
Cer(d42:1) [M+H]+Cer 42:1;O2ME279493--8.1650.6446
Cer-NS d35:1; Cer-NS d18:1/17:0; [M+H]+Cer 18:1;O2/17:0ME279494--5.83552.5352
Cer-NS d37:4; Cer-NS d22:3/15:1; [M+H]+Cer 22:3;O2/15:1*ME279495--5.83574.5169
Cer-NS d42:2; Cer-NS d18:1/24:1; [M+H]+Cer 18:1;O2/24:1ME279496--7.44648.6293
CholesterolCholesterolME279497--4.73369.3516
DAG 24:0; DAG 12:0-12:0; [M+NH4]+DG 12:0_12:0ME279498--4.2474.4154
DAG 34:1; DAG 16:0-18:1; [M+NH4]+DG 16:0_18:1ME279499--6.77612.5562
DAG 34:2; DAG 16:1-18:1; [M+NH4]+DG 16:1_18:1ME279500--6.24610.5411
DAG 36:2; DAG 18:0-18:2; [M+NH4]+DG 18:0_18:2ME279501--6.83638.5718
DAG 36:3; DAG 18:1-18:2; [M+NH4]+DG 18:1_18:2ME279502--6.31636.5562
DAG 36:4; DAG 18:2-18:2; [M+NH4]+DG 18:2_18:2ME279503--5.8634.5405
DAG 36:5; DAG 18:2-18:3; [M+NH4]+DG 18:2_18:3ME279504--5.34632.5249
DAG 38:6; DAG 18:2-20:4; [M+NH4]+DG 18:2_20:4ME279505--5.63658.5411
Heptadecasphing-4-enineC17 SphingosineME279506--0.95268.2634
LPC(14:0) [M+H]+LPC 14:0ME279518--0.89468.3085
LPC(15:0) [M+H]+LPC 15:0ME279519--1.1482.3241
LPC 16:0LPC 16:0ME279507--1.37518.3218
LPC(16:1) [M+H]+LPC 16:1ME279520--0.99494.3241
LPC 17:0LPC 17:0ME279508--1.71532.3378
LPC(17:1) [M+H]+LPC 17:1ME279521--1.22508.3401
LPC 18:0LPC 18:0ME279509--2.1546.353
LPC(18:1) [M+H]+LPC 18:1ME279522--1.5522.3554
LPC(18:2) [M+H]+LPC 18:2ME279523--1.14520.3398
LPC(18:3) [M+H]+LPC 18:3ME279524--0.94518.3241
LPC 19:0; [M+H]+LPC 19:0ME279510--2.55538.3873
LPC(20:0) [M+H]+LPC 20:0ME279525--2.94552.4021
LPC 20:1; [M+H]+LPC 20:1ME279511--2.24550.387
LPC(20:2) [M+H]+LPC 20:2ME279526--1.66548.3708
LPC 20:3; [M+H]+LPC 20:3ME279512--1.33546.3552
LPC(20:4) [M+H]+LPC 20:4ME279527--1.1544.3398
LPC 22:0LPC 22:0ME279513--3.47580.4339
LPC 22:1; [M+H]+LPC 22:1ME279514--3.03578.4184
LPC 22:4; [M+H]+LPC 22:4ME279515--1.54572.3717
LPC 22:5; [M+H]+LPC 22:5ME279516--1.35570.3559
LPC(22:6) [M+H]+LPC 22:6ME279528--1.06568.3404
LPC 24:0LPC 24:0ME279517--3.97608.465
LPC(p-16:0)LPC P-16:0ME279529--1.57480.3448
LPC(p-18:0)LPC P-18:0ME279530--1.78508.3762
LPE 16:0LPE 16:0ME279531--1.38454.2924
LPE 18:0LPE 18:0ME279532--2.13482.3244
LPE 18:1LPE 18:1ME279533--1.54480.3092
LPE(18:2) [M+H]+LPE 18:2ME279534--1.15478.2928
LPE(20:4) [M+H]+LPE 20:4ME279535--1.13502.2934
Lyso-PAF C-16LPC O-16:0ME279536--1.62482.3606
Lyso-PC (o-18)LPC O-18:0ME279537--2.42510.3924
N-Docosanoyl-4-sphingenyl-1-O-phosphorylcholineSM 18:1;O2/22:0ME279539--6.54809.6507
N-Nervonoyl-D-erythro-sphingosylphosphorylcholineSM 18:1;O2/24:1ME279540--6.53835.6672
N-(Octadecanoyl)sphing-4-enine-1-phosphocholineSM 18:1;O2/18:0ME279538--5.25753.588
PC 16:0-14:0PC 14:0_16:0ME279543--4.72706.5384
PC(16:0/16:0)PC 16:0/16:0ME279566--5.35756.5514
PC 16:0/18:1PC 16:0/18:1ME279542--5.71768.5888
PC(16:0/18:2)PC 16:0/18:2ME279567--4.98780.5519
PC 16:0-22:6PC 16:0_22:6ME279544--4.69806.5697
PC(16:0/9:0(COOH))-ME279568--1.87666.4351
PC (16:0/o-20:5)PC 32:1ME279541--5.06766.5741
PC 18:0-22:6PC 18:0_22:6ME279545--5.26834.6009
PC 32:1; PC 16:0-16:1; [M+H]+PC 16:0_16:1ME279546--4.78732.5534
PC(32:2) [M+H]+PC 32:2ME279569--4.35730.5381
PC(33:1) [M+H]+PC 33:1ME279570--5.09746.5694
PC(33:2) [M+H]+PC 33:2ME279571--4.66744.5538
PC(34:0) [M+H]+PC 34:0ME279572--5.93762.6007
PC(34:1) [M+H]+PC 34:1ME279573--5.36760.5851
PC(34:2) [M+H]+PC 34:2ME279574--4.9758.57
PC(34:3) A [M+H]+PC 34:3ME279575--4.44756.5538
PC(34:4) [M+H]+PC 34:4ME279576--4.27754.5381
PC(35:1) [M+H]+PC 35:1ME279577--5.68774.6007
PC(35:2) A [M+H]+PC 35:2ME279578--5.23772.5851
PC(35:3) [M+H]+PC 35:3ME279579--4.75770.5694
PC 35:3; PC 17:1-18:2; [M+H]+PC 17:1_18:2ME279547--4.95770.562
PC(35:4) [M+H]+PC 35:4ME279580--4.55768.5538
PC 36:0; PC 18:0-18:0; [M+H]+PC 18:0/18:0ME279548--6.59790.632
PC(36:1) [M+H]+PC 36:1ME279581--6788.6164
PC 36:2e; PC 18:1e/18:1; [M+H]+PC O-18:1/18:1ME279549--5.88772.622
PC(36:2) [M+H]+PC 36:2ME279582--5.52786.6007
PC(36:3) A [M+H]+PC 36:3ME279583--4.98784.5851
PC 36:3e; PC 16:0e/20:3; [M+H]+PC O-16:0/20:3ME279550--5.31770.6056
PC(36:4) A [M+H]+PC 36:4ME279584--4.82782.5694
PC 36:4e; PC 16:0e/20:4; [M+Na]+PC O-16:0/20:4ME279552--5.19790.573
PC 36:4; PC 18:2-18:2; [M+H]+PC 18:2/18:2ME279551--4.55782.5693
PC 36:5; PC 16:0-20:5; [M+H]+PC 16:0_20:5ME279553--4.46780.5537
PC(36:6) [M+H]+PC 36:6ME279585--4.45778.5381
PC 36:6; PC 18:3-18:3; [M+H]+PC 18:3/18:3ME279554--4.15778.5384
PC(37:2) [M+H]+PC 37:2ME279586--5.84800.6164
PC(37:3) [M+H]+PC 37:3ME279587--5.37798.6004
PC(37:4) [M+H]+PC 37:4ME279588--5.12796.5851
PC(38:2) [M+H]+PC 38:2ME279589--6.14814.632
PC(38:3) [M+H]+PC 38:3ME279590--5.69812.6164
PC 38:4; PC 18:0-20:4; [M+H]+PC 18:0_20:4ME279555--5.41810.6025
PC(38:5) A [M+H]+PC 38:5ME279591--4.88808.5851
PC 38:5e; PC 18:1e/20:4; [M+H]+PC O-18:1/20:4ME279556--5.69794.6044
PC 38:6e; PC 16:0e/22:6; [M+H]+PC O-16:0/22:6ME279558--5.13792.5908
PC 38:6; PC 16:0-22:6; [M+H]+PC 16:0_22:6ME279557--5.08806.5677
PC(38:7) [M+H]+PC 38:7ME279592--4.56804.5538
PC 39:5; PC 19:0-20:5; [M+H]+PC 19:0_20:5ME279559--5.84822.5987
PC(39:6) [M+H]+PC 39:6ME279593--4.96820.5851
PC 39:6; PC 17:0-22:6; [M+H]+PC 17:0_22:6ME279560--5.5820.581
PC 39:7; PC 17:1-22:6; [M+H]+PC 17:1_22:6ME279561--5.12818.5682
PC(40:4) [M+H]+PC 40:4ME279594--5.88838.632
PC(40:5) A [M+H]+PC 40:5ME279595--5.47836.6164
PC(40:7) A [M+H]+PC 40:7ME279596--4.73832.5851
PC 40:7e; PC 18:1e/22:6; [M+H]+PC O-18:1/22:6ME279562--5.5818.6056
PC 40:8e; PC 18:2e/22:6; [M+H]+PC O-18:2/22:6ME279564--5.68816.588
PC 40:8; PC 20:4-20:4; [M+H]+PC 20:4/20:4ME279563--4.35830.5697
PC 42:10; PC 20:4-22:6; [M+H]+PC 20:4_22:6ME279565--4.24854.5694
PC(42:6) [M+H]+PC 42:6ME279597--5.88862.6311208
PC(o-32:0) [M+H]+PC O-32:0ME279598--5.68720.5902
PC(o-34:2) [M+H]+PC O-34:2ME279599--5.25744.5902
PC(o-34:3) [M+H]+PC O-34:3ME279600--5.16742.5745
PC(o-36:3) [M+H]+PC O-36:3ME279601--5.8770.6058
PC(o-38:4) A [M+H]+PC O-38:4ME279602--5.78796.6215
PC(o-38:5) A [M+H]+PC O-38:5ME279603--5.23794.6058
PC(o-40:4) [M+H]+PC O-40:4ME279604--6.43824.6528
PC(o-40:5) [M+H]+PC O-40:5ME279605--5.83822.6371
PC(o-40:6) [M+H]+PC O-40:6ME279606--5.61820.6215
PC(o-40:7) A [M+H]+PC O-40:7ME279607--5.06818.6058
PC(o-42:5) [M+H]+PC O-42:5ME279608--6.44850.6684
PC(o-44:5) [M+H]+PC O-44:5ME279609--7.05878.6997
PC(p-32:0) or PC (o-32:1) [M+H]+PC P-32:0 or PC O-32:1ME279610--5.57718.5745
PC(p-38:2) or PC (o-38:3) [M+H]+PC P-38:2 or PC O-38:3ME279611--6.06798.6359
PC(p-40:7) or PC (o-40:8) [M+H]+PC P-40:7 or PC O-40:8ME279612--5.23816.5902
PC(p-42:3) or PC (o-42:4) [M+H]+PC P-42:3 or PC O-42:4ME279613--7.09852.6859
PE 16:0-20:4PE 16:0_20:4ME279614--4.97740.5227
PE 18:0-22:6PE 18:0_22:6ME279615--5.42792.5541
PE 18:1-18:1; [M+Na]+PE 18:1/18:1ME279616--5.69766.5363
PE 34:0; PE 17:0-17:0; [M+H]+PE 17:0/17:0ME279617--6.11720.5536
PE(34:2)[M+H]+PE 34:2ME279624--5.06716.5225
PE(36:2)[M+H]+PE 36:2ME279625--5.68744.5538
PE 36:3; PE 18:1-18:2; [M+H]+PE 18:1_18:2ME279618--5.13742.5386
PE 36:4; PE 18:2-18:2; [M+H]+PE 18:2/18:2ME279619--4.71740.5226
PE 36:5e; PE 16:0e/20:5; [M+H]+PE O-16:0/20:5ME279620--5.25724.5274
PE(38:4)[M+H]+PE 38:4ME279626--5.58768.5538
PE 38:6; PE 16:0-22:6; [M+H]+PE 16:0_22:6ME279621--4.8764.5234
PE 38:7e; PE 16:1e/22:6; [M+H]+PE O-16:1/22:6ME279622--5.08748.5282
PE 40:7e; PE 18:1e/22:6; [M+H]+PE O-18:1/22:6ME279623--5.7776.5595
PE(o-36:3) [M+H]+PE O-36:3ME279627--6.02728.5589
PE(o-38:5) [M+H]+PE O-38:5ME279628--5.9752.5589
SM(d32:1) [M+H]+SM 32:1;O2ME279632--4.07675.5436
SM(d32:2) [M+H]+SM 32:2;O2ME279633--3.65673.5279
SM(d33:1) [M+H]+SM 33:1;O2ME279634--4.34689.5592
SM(d34:0) [M+H]+SM 34:0;O2ME279635--4.84705.5905
SM(d34:1) [M+H]+SM 34:1;O2ME279636--4.62703.5749
SM(d34:2) [M+H]+SM 34:2;O2ME279637--4.15701.5592
SM(d36:1) [M+H]+SM 36:1;O2ME279638--5.24731.6062
SM(d36:2) [M+H]+SM 36:2;O2ME279639--4.72729.5905
SM(d38:1) [M+H]+SM 38:1;O2ME279640--5.9759.6375
SM(d38:2) [M+H]+SM 38:2;O2ME279641--5.35757.6218
SM(d39:1) [M+H]+SM 39:1;O2ME279642--6.24773.6531
SM(d40:1) [M+H]+SM 40:1;O2ME279643--6.53787.6688
SM(d40:2) A [M+H]+SM 40:2;O2ME279644--5.99785.6531
SM d40:3; SM d15:3/25:0; [M+H]+SM 15:3;O2/25:0*ME279629--5.37783.6334
SM(d41:1) [M+H]+SM 41:1;O2ME279645--6.87801.6844
SM(d41:2) A [M+H]+SM 41:2;O2ME279646--6.32799.6688
SM(d42:1) [M+H]+SM 42:1;O2ME279647--7.18815.7001
SM(d42:2) [M+H]+SM 42:2;O2ME279648--6.51813.6844
SM d42:3; SM d14:1/28:2; [M+H]+SM 14:1;O2/28:2*ME279630--5.97811.6675
SM d42:4; SM d14:2/28:2; [M+H]+SM 14:2;O2/28:2*ME279631--5.51809.653
TAG 40:0; TAG 12:0-14:0-14:0; [M+NH4]+TG 12:0_14:0_14:0ME279649--8.73712.645
TAG 42:0; TAG 12:0-14:0-16:0; [M+NH4]+TG 12:0_14:0_16:0ME279650--9.19740.6764
TAG 42:1; TAG 12:0-12:0-18:1; [M+Na]+TG 12:0_12:0_18:1ME279651--8.78743.6161
TAG 44:0; TAG 12:0-14:0-18:0; [M+NH4]+TG 12:0_14:0_18:0ME279652--9.76768.7076
TAG 44:1; TAG 12:0-16:0-16:1; [M+NH4]+TG 12:0_16:0_16:1ME279653--9.33766.6922
TAG 44:2; TAG 14:0-14:1-16:1; [M+NH4]+TG 14:0_14:1_16:1ME279654--8.87764.6763
TAG 46:0; TAG 14:0-16:0-16:0; [M+NH4]+TG 14:0_16:0_16:0ME279655--10.22796.7389
TAG 46:1; TAG 14:0-16:0-16:1; [M+NH4]+TG 14:0_16:0_16:1ME279656--9.79794.7234
TAG 46:2; TAG 12:0-16:0-18:2; [M+NH4]+TG 12:0_16:0_18:2ME279657--9.39792.7077
TAG 46:3; TAG 12:0-16:1-18:2; [M+Na]+TG 12:0_16:1_18:2ME279658--8.9795.6476
TAG 47:0; TAG 15:0-16:0-16:0; [M+NH4]+TG 15:0_16:0_16:0ME279659--10.4810.7547
TAG 47:1; TAG 15:0-16:0-16:1; [M+NH4]+TG 15:0_16:0_16:1ME279660--9.99808.7379
TAG 47:2; TAG 14:0-16:1-17:1; [M+NH4]+TG 14:0_16:1_17:1ME279661--9.61806.7236
TAG 48:0; TAG 14:0-16:0-18:0; [M+NH4]+TG 14:0_16:0_18:0ME279662--10.65824.7702
TAG 48:1; TAG 14:0-16:0-18:1; [M+Na]+TG 14:0_16:0_18:1ME279663--10.24822.7545
TAG 48:2; TAG 14:0-16:0-18:2; [M+NH4]+TG 14:0_16:0_18:2ME279664--9.86820.7394
TAG 48:3; TAG 12:0-18:1-18:2; [M+NH4]+TG 12:0_18:1_18:2ME279665--9.41818.7232
TAG 48:3; TAG 14:0-16:0-18:3; [M+Na]+TG 14:0_16:0_18:3ME279666--9.41823.6786
TAG 48:4; TAG 12:0-18:1-18:3; [M+Na]+TG 12:0_18:1_18:3ME279667--8.99821.6627
TAG 48:4; TAG 12:0-18:2-18:2; [M+NH4]+TG 12:0_18:2_18:2ME279668--8.98816.7076
TAG 49:0; TAG 15:0-16:0-18:0; [M+NH4]+TG 15:0_16:0_18:0ME279669--10.86838.7858
TAG 49:1; TAG 15:0-16:0-18:1; [M+NH4]+TG 15:0_16:0_18:1ME279670--10.48836.7704
TAG 49:2; TAG 15:0-16:0-18:2; [M+NH4]+TG 15:0_16:0_18:2ME279671--10.08834.7545
TAG 49:3; TAG 15:0-16:1-18:2; [M+NH4]+TG 15:0_16:1_18:2ME279672--9.66832.7391
TAG 49:4; TAG 15:2-16:0-18:2; [M+Na]+TG 15:2_16:0_18:2*ME279673--9.25835.6789
TAG 50:0; TAG 16:0-16:0-18:0; [M+NH4]+TG 16:0_16:0_18:0ME279674--10.9852.8024
TAG 50:1; TAG 16:0-16:0-18:1; [M+NH4]+TG 16:0_16:0_18:1ME279675--10.64850.7858
TAG 50:2; TAG 16:0-16:0-18:2; [M+NH4]+TG 16:0_16:0_18:2ME279676--10.28848.7707
TAG 50:3; TAG 16:0-16:0-18:3; [M+Na]+TG 16:0_16:0_18:3ME279677--9.87851.7106
TAG 50:3; TAG 16:0-16:1-18:2; [M+NH4]+TG 16:0_16:1_18:2ME279678--9.87846.7557
TAG 50:4; TAG 14:0-16:0-20:4; [M+Na]+TG 14:0_16:0_20:4ME279679--9.44849.6958
TAG 50:4; TAG 14:0-18:2-18:2; [M+NH4]+TG 14:0_18:2_18:2ME279680--9.46844.7394
TAG 50:5; TAG 14:0-16:0-20:5; [M+Na]+TG 14:0_16:0_20:5ME279681--9.08847.6797
TAG 50:5; TAG 14:0-18:2-18:3; [M+NH4]+TG 14:0_18:2_18:3ME279682--9.11842.7232
TAG 51:0; TAG 16:0-17:0-18:0; [M+NH4]+TG 16:0_17:0_18:0ME279683--11.22866.8166
TAG 51:1; TAG 16:0-17:0-18:1; [M+NH4]+TG 16:0_17:0_18:1ME279684--10.87864.8025
TAG 51:2; TAG 16:0-17:0-18:2; [M+NH4]+TG 16:0_17:0_18:2ME279685--10.48862.7872
TAG 51:3; TAG 15:0-18:1-18:2; [M+NH4]+TG 15:0_18:1_18:2ME279686--10.11860.7702
TAG 51:4; TAG 15:0-16:0-20:4; [M+Na]+TG 15:0_16:0_20:4ME279687--9.7863.7099
TAG 51:4; TAG 16:0-17:2-18:2; [M+NH4]+TG 16:0_17:2_18:2ME279688--9.7858.7537
TAG 51:5; TAG 15:0-18:2-18:3; [M+Na]+TG 15:0_18:2_18:3ME279689--9.35861.6943
TAG 52:0; TAG 16:0-18:0-18:0; [M+NH4]+TG 16:0_18:0_18:0ME279690--11.28880.8328
TAG 52:1; TAG 16:0-18:0-18:1; [M+NH4]+TG 16:0_18:0_18:1ME279691--11.06878.8173
TAG 52:2; TAG 16:0-18:0-18:2; [M+NH4]+TG 16:0_18:0_18:2ME279692--10.68876.8022
TAG 52:3; TAG 16:0-18:0-18:3; [M+Na]+TG 16:0_18:0_18:3ME279693--10.31879.7413
TAG 52:3; TAG 16:1-18:1-18:1; [M+NH4]+TG 16:1_18:1_18:1ME279694--10.3874.7856
TAG 52:4; TAG 16:0-18:1-18:3; [M+Na]+TG 16:0_18:1_18:3ME279695--9.96877.7249
TAG 52:4; TAG 16:0-18:2-18:2; [M+NH4]+TG 16:0_18:2_18:2ME279696--9.94872.7702
TAG 52:5; TAG 16:0-16:1-20:4; [M+Na]+TG 16:0_16:1_20:4ME279697--9.51875.7109
TAG 52:5; TAG 16:0-18:2-18:3; [M+NH4]+TG 16:0_18:2_18:3ME279698--9.6870.7546
TAG 52:6; TAG 16:0-16:1-20:5; [M+Na]+TG 16:0_16:1_20:5ME279699--9.14873.6947
TAG 52:6; TAG 16:1-18:2-18:3; [M+NH4]+TG 16:1_18:2_18:3ME279700--9.14868.7389
TAG 52:7; TAG 16:1-18:2-18:4; [M+Na]+TG 16:1_18:2_18:4ME279701--8.82871.6792
TAG 53:1; TAG 17:0-18:0-18:1; [M+NH4]+TG 17:0_18:0_18:1ME279702--11.25892.8328
TAG 53:2; TAG 17:0-18:1-18:1; [M+NH4]+TG 17:0_18:1_18:1ME279703--10.88890.8171
TAG 53:3; TAG 17:0-17:0-19:3; [M+Na]+TG 17:0_17:0_19:3*ME279704--10.51893.7582
TAG 53:3; TAG 17:0-18:1-18:2; [M+NH4]+TG 17:0_18:1_18:2ME279705--10.55888.8018
TAG 53:4; TAG 16:0-17:0-20:4; [M+Na]+TG 16:0_17:0_20:4ME279706--10.16891.741
TAG 53:4; TAG 17:1-18:1-18:2; [M+NH4]+TG 17:1_18:1_18:2ME279707--10.18886.7854
TAG 53:5; TAG 17:1-18:2-18:2; [M+NH4]+TG 17:1_18:2_18:2ME279708--9.74884.7702
TAG 54:0; TAG 16:0-18:0-20:0; [M+NH4]+TG 16:0_18:0_20:0ME279709--11.75908.8641
TAG 54:1; TAG 18:0-18:0-18:1; [M+NH4]+TG 18:0_18:0_18:1ME279710--11.42906.8484
TAG 54:2; TAG 18:0-18:1-18:1; [M+NH4]+TG 18:0_18:1_18:1ME279711--11.07904.8328
TAG 54:3; TAG 16:0-18:0-20:3; [M+Na]+TG 16:0_18:0_20:3ME279712--10.73907.7725
TAG 54:3; TAG 18:0-18:1-18:2; [M+NH4]+TG 18:0_18:1_18:2ME279713--10.73902.8171
TAG 54:4; TAG 16:0-18:0-20:4; [M+Na]+TG 16:0_18:0_20:4ME279714--10.38905.7588
TAG 54:4; TAG 16:1-18:0-20:3; [M+NH4]+TG 16:1_18:0_20:3ME279715--10.33900.8028
TAG 54:5; TAG 16:0-18:1-20:4; [M+Na]+TG 16:0_18:1_20:4ME279716--9.97903.7421
TAG 54:5; TAG 18:0-18:2-18:3; [M+NH4]+TG 18:0_18:2_18:3ME279717--9.95898.7868
TAG 54:6; TAG 18:1-18:2-18:3; [M+NH4]+TG 18:1_18:2_18:3ME279718--9.58896.7702
TAG 54:7; TAG 18:2-18:2-18:3; [M+NH4]+TG 18:2_18:2_18:3ME279719--9.2894.7545
TAG 54:8; TAG 16:0-18:3-20:5; [M+Na]+TG 16:0_18:3_20:5ME279720--9.01897.6956
TAG 54:8; TAG 18:2-18:3-18:3; [M+Na]+TG 18:2_18:3_18:3ME279721--8.82897.6954
TAG 55:2; TAG 17:0-18:1-20:1; [M+NH4]+TG 17:0_18:1_20:1ME279722--11.22918.8484
TAG 55:3; TAG 15:0-19:0-21:3; [M+Na]+TG 15:0_19:0_21:3*ME279723--10.93921.7893
TAG 55:3; TAG 18:1-18:2-19:0; [M+NH4]+TG 18:1_18:2_19:0ME279724--10.93916.8328
TAG 55:4; TAG 15:1-19:0-21:3; [M+Na]+TG 15:1_19:0_21:3*ME279725--10.58919.7728
TAG 55:4; TAG 18:1-18:2-19:1; [M+NH4]+TG 18:1_18:2_19:1ME279726--10.58914.8166
TAG 56:0; TAG 16:0-18:0-22:0; [M+NH4]+TG 16:0_18:0_22:0ME279727--11.95936.8954
TAG 56:10; TAG 18:2-18:3-20:5; [M+Na]+TG 18:2_18:3_20:5ME279729--8.77921.6944
TAG 56:1; TAG 16:0-18:1-22:0; [M+NH4]+TG 16:0_18:1_22:0ME279728--11.77934.8797
TAG 56:2; TAG 16:0-18:1-22:1; [M+NH4]+TG 16:0_18:1_22:1ME279730--11.39932.8641
TAG 56:3; TAG 14:0-20:0-22:3; [M+Na]+TG 14:0_20:0_22:3*ME279731--11.05935.8037
TAG 56:3; TAG 18:1-18:1-20:1; [M+NH4]+TG 18:1_18:1_20:1ME279732--11.05930.8482
TAG 56:4; TAG 18:0-18:0-20:4; [M+Na]+TG 18:0_18:0_20:4ME279733--10.76933.7894
TAG 56:4; TAG 18:1-18:2-20:1; [M+NH4]+TG 18:1_18:2_20:1ME279734--10.71928.8327
TAG 56:5; TAG 18:0-18:1-20:4; [M+NH4]+TG 18:0_18:1_20:4ME279735--10.63926.8171
TAG 56:5; TAG 18:1-18:2-20:2; [M+NH4]+TG 18:1_18:2_20:2ME279736--10.38926.8171
TAG 56:6; TAG 16:0-18:1-22:5; [M+NH4]+TG 16:0_18:1_22:5ME279737--10.17924.8015
TAG 56:6; TAG 18:0-18:2-20:4; [M+Na]+TG 18:0_18:2_20:4ME279738--10.19929.7565
TAG 56:7; TAG 16:0-18:1-22:6; [M+NH4]+TG 16:0_18:1_22:6ME279739--10.01922.7858
TAG 56:7; TAG 16:0-18:2-22:5; [M+Na]+TG 16:0_18:2_22:5ME279740--9.87927.7407
TAG 56:8; TAG 16:0-18:2-22:6; [M+NH4]+TG 16:0_18:2_22:6ME279741--9.62920.7702
TAG 56:8; TAG 16:1-18:1-22:6; [M+Na]+TG 16:1_18:1_22:6ME279742--9.63925.7272
TAG 56:8; TAG 18:2-18:3-20:3; [M+Na]+TG 18:2_18:3_20:3ME279743--9.46925.7256
TAG 56:9; TAG 16:0-20:4-20:5; [M+NH4]+TG 16:0_20:4_20:5ME279744--9.17918.7546
TAG 56:9; TAG 16:1-18:2-22:6; [M+Na]+TG 16:1_18:2_22:6ME279745--9.07923.7108
TAG 58:0; TAG 18:0-18:0-22:0; [M+NH4]+TG 18:0_18:0_22:0ME279746--12.07964.9269
TAG 58:10; TAG 16:1-20:4-22:5; [M+Na]+TG 16:1_20:4_22:5ME279748--9.25949.7253
TAG 58:10; TAG 18:2-18:2-22:6; [M+NH4]+TG 18:2_18:2_22:6ME279749--9.25944.7702
TAG 58:11; TAG 18:2-18:3-22:6; [M+Na]+TG 18:2_18:3_22:6ME279750--8.94947.7098
TAG 58:1; TAG 18:0-18:1-22:0; [M+NH4]+TG 18:0_18:1_22:0ME279747--11.96962.9113
TAG 58:2; TAG 18:0-18:2-22:0; [M+NH4]+TG 18:0_18:2_22:0ME279751--11.78960.8954
TAG 58:3; TAG 18:1-18:2-22:0; [M+NH4]+TG 18:1_18:2_22:0ME279752--11.47958.8797
TAG 58:4; TAG 18:1-18:2-22:1; [M+NH4]+TG 18:1_18:2_22:1ME279753--11.1956.8645
TAG 58:4; TAG 18:2-18:2-22:0; [M+Na]+TG 18:2_18:2_22:0ME279754--11.17961.8201
TAG 58:5; TAG 18:1-18:2-22:2; [M+NH4]+TG 18:1_18:2_22:2ME279755--10.76954.8484
TAG 58:6; TAG 18:1-18:2-22:3; [M+Na]+TG 18:1_18:2_22:3ME279756--10.59957.7879
TAG 58:6; TAG 18:1-20:1-20:4; [M+NH4]+TG 18:1_20:1_20:4ME279757--10.58952.8328
TAG 58:7; TAG 18:1-18:1-22:5; [M+NH4]+TG 18:1_18:1_22:5ME279758--10.27950.8169
TAG 58:8; TAG 18:0-18:2-22:6; [M+Na]+TG 18:0_18:2_22:6ME279759--10.07953.7571
TAG 58:8; TAG 18:1-18:1-22:6; [M+NH4]+TG 18:1_18:1_22:6ME279760--10.03948.8015
TAG 58:9; TAG 18:1-18:2-22:6; [M+NH4]+TG 18:1_18:2_22:6ME279761--9.65946.7858
TAG 58:9; TAG 18:2-18:2-22:5; [M+Na]+TG 18:2_18:2_22:5ME279762--9.65951.7407
TAG 60:11; TAG 18:1-20:4-22:6; [M+NH4]+TG 18:1_20:4_22:6ME279764--9.5970.7872
TAG 60:11; TAG 18:2-20:4-22:5; [M+Na]+TG 18:2_20:4_22:5ME279765--9.53975.7405
TAG 60:12; TAG 16:0-22:6-22:6; [M+Na]+TG 16:0_22:6_22:6ME279766--9.33973.7255
TAG 60:12; TAG 18:2-20:4-22:6; [M+Na]+TG 18:2_20:4_22:6ME279767--9.13973.7262
TAG 60:13; TAG 18:2-20:5-22:6; [M+Na]+TG 18:2_20:5_22:6ME279768--8.76971.7102
TAG 60:1; TAG 18:1-20:0-22:0; [M+NH4]+TG 18:1_20:0_22:0ME279763--12.09990.9423
TAG 60:2; TAG 18:1-20:1-22:0; [M+NH4]+TG 18:1_20:1_22:0ME279769--11.96988.9267
TAG 60:3; TAG 18:2-20:1-22:0; [M+NH4]+TG 18:2_20:1_22:0ME279770--11.8986.911
TAG 62:2; TAG 18:2-22:0-22:0; [M+NH4]+TG 18:2_22:0_22:0ME279771--12.081016.9584
ZymosterolZymosterolME279772--12.28367.3357


Analysis: Reversed phase NEGATIVE ION MODE/Orbitrap

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
12(13)-EpOME12(13)-EpOMEME279796--0.72037624295.2279
16:0-20:4 PCPC 16:0_20:4ME279917--4.8678018826.5604
1_Ceramide (d18:1/17:0) iSTD [M+HAc-H]--ME279778--5.8825794610.5416
1_CUDA iSTD [M-H]--ME279774--0.53229769339.265307
1_FA iSTD (16:0)-d3 [M-H]--ME279773--2.2647174258.251524
1_LPC (17:0) iSTD [M+HAc-H]--ME279777--1.7078128568.362
1_LPE (17:1) iSTD [M-H]--ME279776--1.2263463464.278224
1_MAG (17:0/0:0/0:0) iSTD [M+HAc-H]--ME279775--2.9641815403.3066
1_PC (12:0/13:0) iSTD [M+HAc-H]--ME279779--3.4661982694.4665
1_PE (17:0/17:0) iSTD [M-H]--ME279780--6.211824718.539224
1_PG (17:0/17:0) iSTD [M-H]--ME279781--4.9443499749.533824
1_SM (d18:1/17:0) iSTD [M+HAc-H]--ME279782--5.2861407775.5971
5(S)-HETE5S-HETEME279803--0.84532802319.2279
Cer(d18:1(4E)/22:0)Cer 18:1;O2(4E)/22:0*ME279848--7.5155342666.6042
Cer(d18:1(4E)/23:0)Cer 18:1;O2(4E)/23:0*ME279850--7.840404680.6199
Cer(d18:2(4E,14Z)/24:0)Cer 18:2;O2(4E,14Z)/24:0*ME279857--7.6318012706.6355
Cer-NDS d41:0; Cer-NDS d18:0/23:0; [M+Hac-H]-Cer 18:0;O2/23:0ME279854--8.0486699696.6526
Cer-NP t40:0; Cer-NP t18:0/22:0; [M+Hac-H]-Cer 18:0;O3/22:0ME279855--7.1563672698.6316
Cer-NP t42:0; Cer-NP t18:0/24:0; [M+Hac-H]-Cer 18:0;O3/24:0ME279864--7.7892461726.6632
Cer-NS d34:1; Cer-NS d18:1/16:0; [M+FA-H]-Cer 18:1;O2/16:0ME279830--5.5138775582.5107
Cer-NS d35:1; Cer-NS d18:1/17:0; [M+FA-H]-Cer 18:1;O2/17:0ME279833--5.8309823596.5262
Cer-NS d36:1; Cer-NS d18:1/18:0; [M+Hac-H]-Cer 18:1;O2/18:0ME279843--6.1727523624.5588
Cer-NS d40:2; Cer-NS d18:2/22:0; [M+Hac-H]-Cer 18:2;O2/22:0ME279849--6.9670681678.6048
Cer-NS d41:2; Cer-NS d18:2/23:0; [M+Hac-H]-Cer 18:2;O2/23:0ME279851--7.2727183692.6207
Cer-NS d42:1; Cer-NS d18:1/24:0; [M+FA-H]-Cer 18:1;O2/24:0ME279853--8.1313377694.6364
Cer-NS d42:2; Cer-NS d18:1/24:1; [M+Hac-H]-Cer 18:1;O2/24:1ME279858--7.4878019706.6358
Cer-NS d42:3; Cer-NS d18:2/24:1; [M+Hac-H]-Cer 18:2;O2/24:1ME279856--6.9228557704.6207
Cer-NS d43:1; Cer-NS d19:1/24:0; [M+Hac-H]-Cer 19:1;O2/24:0ME279862--8.3277536722.6684
FA (10:0)Capric acidME279784--0.65685186171.139056
FA (11:0)Undecylic acidME279785--0.75930002185.154711
FA (12:0)Lauric acidME279786--0.96604029199.170352
FA (13:0)Tridecylic acidME279787--1.1841841213.186007
FA (14:1)Tetradecenoic acidME279788--1.1049472225.186007
FA (15:0)Pentadecylic acidME279790--1.8560937241.217303
FA (15:1)Pentadecenoic acidME279789--1.380803239.201624
FA (16:1)Hexadecenoic acidME279791--1.6576737253.217303
FA (17:0)Margaric acidME279792--2.9709452269.248614
FA (18:1)Octadecenoic acidME279795--2.4922816281.248614
FA (18:2)Octadecadienoic acidME279794--1.8727537279.232958
FA (18:3)Octadecatrienoic acidME279793--1.4488762277.217303
FA (20:0)Arachidic acidME279802--3.6926711311.29555
FA (20:1)Eicosenoic acidME279801--3.239735309.279894
FA (20:2)Eicosadienoic acidME279800--2.7328732307.264239
FA (20:3)Eicosatrienoic acidME279799--2.1650833305.248614
FA (20:4)Arachidonic acidME279798--1.7635968303.232958
FA (20:5)Eicosapentaenoic acidME279797--1.3675196301.217303
FA (22:0)Behenic acidME279807--4.3289943339.326861
FA (22:1)Docosenoic acidME279806--3.7602143337.311205
FA (22:2)Docosadienoic acidME279805--3.3420671335.29555
FA (22:6)DHAME279804--1.559127327.232958
FA (24:0)Lignoceric acidME279809--5.0119246367.358141
FA (24:1)Tetracosenoic acidME279808--4.3504041365.342516
FA (8:0)Caprylic acidME279783--0.53108092143.10776
FAHFA 24:0; FAHFA 16:0/8:0; [M-H]--ME279810--3.1905412397.3322
GlcCer(d18:1(4E)/24:0)GlcCer 18:1;O2/24:0ME279949--7.4882297856.6884
HexCer-AP t34:0; HexCer-AP t18:0/16:0; [M-H]-HexCer 18:0;O3/16:0ME279867--4.4908275732.5639
HexCer-NS d34:1; HexCer-NS d18:1/16:0; [M+FA-H]-HexCer 18:1;O2/16:0ME279874--4.8822684744.5638
HexCer-NS d34:1; HexCer-NS d18:1/16:0; [M+Hac-H]-HexCer 18:1;O2/16:0ME279881--4.9037113758.5789
HexCer-NS d36:1; HexCer-NS d18:1/18:0; [M+Hac-H]-HexCer 18:1;O2/18:0ME279895--5.5475744786.6105
HexCer-NS d40:2; HexCer-NS d18:1/22:1; [M+Hac-H]-HexCer 18:1;O2/22:1ME279931--6.2230065840.6583
HexCer-NS d42:2; HexCer-NS d18:1/24:1; [M+Hac-H]-HexCer 18:1;O2/24:1ME279967--6.8313492868.6895
HexCer-NS d42:3; HexCer-NS d18:1/24:2; [M+Hac-H]-HexCer 18:1;O2/24:2ME279964--6.2775883866.6733
LPC (14:0)LPC 14:0ME279819--0.89786784526.3151
LPC 15:0LPC 15:0ME279820--1.1020123540.3311
LPC (16:0)LPC 16:0ME279822--1.3818806554.3464
LPC (16:1)LPC 16:1ME279821--0.99245817552.3307
LPC 17:0LPC 17:0ME279825--1.7078128568.3627
LPC (18:0)LPC 18:0ME279829--2.0983872582.3777
LPC 18:0LPC 18:0ME279815--1.3584559480.31
LPC (18:1)LPC 18:1ME279828--1.5155827580.362
LPC 18:1LPC 18:1ME279824--1.5258946566.3466
LPC (18:2)LPC 18:2ME279827--1.1497435578.3464
LPC 18:2LPC 18:2ME279823--1.1302166564.3309
LPC 18:3LPC 18:3ME279826--0.93048589576.3313
LPC 19:0LPC 19:0ME279832--2.5361456596.394
LPC 20:0LPC 20:0ME279840--2.9659956610.4097
LPC 20:1LPC 20:1ME279839--2.2522072608.3944
LPC (20:2)LPC 20:2ME279838--1.6746622606.3777
LPC (20:3)LPC 20:3ME279837--1.3297443604.362
LPC 20:4LPC 20:4ME279836--1.1096004602.347
LPC 20:5LPC 20:5ME279835--0.87335764600.331
LPC 22:0LPC 22:0ME279846--3.4789449638.4408
LPC 22:1LPC 22:1ME279845--3.0453111636.4249
LPC (22:5)LPC 22:5ME279844--1.1999652628.362
LPC 22:6LPC 22:6ME279841--1.0615795612.331
LPC 24:0LPC 24:0ME279847--3.9955502666.4726
LPE (16:0)LPE 16:0ME279812--1.3974305452.278224
LPE 18:1LPE 18:1ME279814--1.5414537478.2939
LPE (18:2)LPE 18:2ME279813--1.1335461476.278224
LPE (20:4)LPE 20:4ME279816--1.1255899500.278224
LPE 22:5LPE 22:5ME279818--1.3636669526.2939
LPE (22:6)LPE 22:6ME279817--1.0679171524.278224
LPE P-16:0LPE P-16:0ME279811--1.5838022436.28
LPI 18:0LPI 18:0ME279834--1.3792512599.3209
LPI 18:2LPI 18:2ME279831--0.73135662595.2901
LPI 20:4LPI 20:4ME279842--0.72964419619.2897
PC(16:0/12-HETE)PI 36:4ME279948--3.7860086856.5719
PC(16:0/13-HODE)PC 35:1ME279925--3.6727302832.5718
PC 25:0; PC 12:0-13:0; [M+Hac-H]-PC 12:0_13:0ME279852--3.4661982694.467
PC 30:0; PC 14:0-16:0; [M+FA-H]-PC 14:0_16:0ME279879--4.7363903750.5304
PC 32:0e; PC 16:0e/16:0; [M+Hac-H]-PC O-16:0/16:0ME279894--5.7225557778.5969
PC (32:1)PC 32:1ME279900--4.8390754790.5604
PC 32:1e; PC 16:1e/16:0; [M+Hac-H]-PC O-16:1/16:0ME279891--5.6329586776.5828
PC 32:2; PC 14:0-18:2; [M+Hac-H]-PC 14:0_18:2ME279898--4.3701547788.5456
PC (33:2)PC 33:2ME279904--4.9479638802.5604
PC 33:2; PC 15:0-18:2; [M+Hac-H]-PC 15:0_18:2ME279903--4.6785084802.5604
PC (34:1)PC 34:1ME279908--5.4142169804.5761
PC 34:1e; PC 16:0e/18:1; [M+Hac-H]-PC O-16:0/18:1ME279909--5.7869179804.6135
PC 34:2e; PC 16:0e/18:2; [M+Hac-H]-PC O-16:0/18:2ME279906--5.3024148802.598
PC 34:2e; PC 16:1e/18:1; [M+Hac-H]-PC O-16:1/18:1ME279905--5.6785361802.5968
PC (34:3)PC 34:3ME279913--4.6422687814.5604
PC 34:3e; PC 16:1e/18:2; [M+Hac-H]-PC O-16:1/18:2ME279902--5.2198113800.5821
PC 34:3; PC 16:1-18:2; [M+Hac-H]-PC 16:1_18:2ME279914--4.4702859814.5615
PC 34:4; PC 14:0-20:4; [M+Hac-H]-PC 14:0_20:4ME279912--4.3068534812.5474
PC 35:1; PC 17:0-18:1; [M+Hac-H]-PC 17:0_18:1ME279926--5.7261909832.6085
PC 36:0; PC 16:0-20:0; [M+Hac-H]-PC 16:0_20:0ME279941--6.1477095848.6387
PC (36:1)PC 36:1ME279939--6.0919847846.623
PC (36:2)PC 36:2ME279936--5.5921287844.6074
PC 36:2e; PC 18:0e/18:2; [M+Hac-H]-PC O-18:0/18:2ME279922--5.954442830.6272
PC 36:2; PC 18:0-18:2; [M+Hac-H]-PC 18:0_18:2ME279937--5.5622798844.6079
PC (36:3)PC 36:3ME279933--5.1274722842.5917
PC 36:3e; PC 18:1e/18:2; [M+Hac-H]-PC O-18:1/18:2ME279920--5.8522906828.6136
PC 36:3; PC 16:0-20:3; [M+FA-H]-PC 16:0_20:3ME279919--5.112173828.5772
PC 36:3; PC 18:1-18:2; [M+Hac-H]-PC 18:1_18:2ME279934--5.0304623842.5931
PC 36:4e; PC 16:0e/20:4; [M+Hac-H]-PC O-16:0/20:4ME279918--5.26688826.5968
PC 36:4; PC 16:0-20:4; [M+Hac-H]-PC 16:0_20:4ME279930--4.8578654840.5762
PC 36:5e; PC 16:1e/20:4; [M+Hac-H]-PC O-16:1/20:4ME279916--5.1058725824.583
PC 36:5; PC 16:0-20:5; [M+Hac-H]-PC 16:0_20:5ME279929--4.4966091838.5609
PC 37:1; PC 19:0-18:1; [M+Hac-H]-PC 18:1_19:0ME279955--6.3690924860.6399
PC 37:2; PC 19:0-18:2; [M+Hac-H]-PC 18:2_19:0ME279952--5.8924989858.6234
PC 37:4; PC 17:0-20:4; [M+Hac-H]-PC 17:0_20:4ME279945--5.1760998854.5921
PC 38:1; PC 20:0-18:1; [M+Hac-H]-PC 18:1_20:0ME279975--6.6963533874.6551
PC 38:2; PC 20:0-18:2; [M+Hac-H]-PC 18:2_20:0ME279974--6.2187409872.6405
PC (38:3)PC 38:3ME279969--5.8221519870.623
PC 38:3; PC 18:0-20:3; [M+Hac-H]-PC 18:0_20:3ME279970--5.7463982870.624
PC (38:4)PC 38:4ME279965--5.5001289868.6074
PC 38:4e; PC 18:0e/20:4; [M+Hac-H]-PC O-18:0/20:4ME279947--5.8491032854.6282
PC 38:4; PC 16:0-22:4; [M+Hac-H]-PC 16:0_22:4ME279966--5.4598833868.6085
PC 38:4; PC 18:0-20:4; [M+FA-H]-PC 18:0_20:4ME279946--5.4788374854.5923
PC 38:5e; PC 18:1e/20:4; [M+Hac-H]-PC O-18:1/20:4ME279944--5.2598136852.6132
PC 38:5; PC 16:0-22:5; [M+Hac-H]-PC 16:0_22:5ME279962--5.0931543866.5931
PC 38:5; PC 18:1-20:4; [M+Hac-H]-PC 18:1_20:4ME279963--4.9136872866.5937
PC 38:6e; PC 18:2e/20:4; [M+Hac-H]-PC O-18:2/20:4ME279943--5.1899197850.5969
PC 38:6; PC 16:0-22:6; [M+FA-H]-PC 16:0_22:6ME279942--4.7259511850.5614
PC 38:6; PC 16:0-22:6; [M+Hac-H]-PC 16:0_22:6ME279959--4.707251864.5774
PC 38:6; PC 18:2-20:4; [M+Hac-H]-PC 18:2_20:4ME279960--4.5075456864.5775
PC 38:7; PC 16:1-22:6; [M+Hac-H]-PC 16:1_22:6ME279957--4.2424894862.5615
PC 39:4; PC 19:0-20:4; [M+Hac-H]-PC 19:0_20:4ME279979--5.8112154882.6239
PC (40:4)PC 40:4ME279987--6.1213979896.6387
PC 40:4; PC 18:0-22:4; [M+Hac-H]-PC 18:0_22:4ME279988--5.9068846896.6395
PC 40:5; PC 18:0-22:5; [M+Hac-H]-PC 18:0_22:5ME279986--5.7115192894.6232
PC (40:6)PC 40:6ME279985--5.298522892.6074
PC 40:6; PC 18:0-22:6; [M+FA-H]-PC 18:0_22:6ME279977--5.3163064878.5928
PC 40:7; PC 18:1-22:6; [M+Hac-H]-PC 18:1_22:6ME279984--4.7871569890.5924
PC 40:8; PC 18:2-22:6; [M+Hac-H]-PC 18:2_22:6ME279983--4.3767156888.5773
PC 42:10; PC 20:4-22:6; [M+Hac-H]-PC 20:4_22:6ME279993--4.2598513912.5779
PC 42:7; PC 20:1-22:6; [M+Hac-H]-PC 20:1_22:6ME279995--5.3396949918.6239
PE(18:1e/18-HETE)PE 38:4ME279886--4.6704319766.5394
PE 34:1; PE 16:0-18:1; [M-H]-PE 16:0_18:1ME279860--5.5643394716.5249
PE 34:3; PE 16:0-18:3; [M-H]-PE 16:0_18:3ME279859--4.7634295712.4929
PE 36:1; PE 18:0-18:1; [M-H]-PE 18:0_18:1ME279873--6.2064143744.5568
PE 36:2e; PE 18:1e/18:1; [M-H]-PE O-18:1/18:1ME279865--6.4880674728.5612
PE 36:2; PE 18:0-18:2; [M-H]-PE 18:0_18:2ME279872--5.6858648742.5407
PE (36:3) [M-H]- _DOILLFCKSSPXMF-ZKZIFNJMSA-NPE 36:3ME279870--5.1852791740.523624
PE 36:3; PE 18:1-18:2; [M-H]-PE 18:1_18:2ME279871--5.132482740.5247
PE 36:4e; PE 18:2e/18:2; [M-H]-PE O-18:2/18:2ME279863--5.4125648724.5303
PE 36:4; PE 16:0-20:4; [M-H]-PE 16:0_20:4ME279869--4.9842494738.5091
PE 36:6e; PE 16:1e/20:5; [M-H]-PE O-16:1/20:5ME279861--4.8483764720.4978
PE 38:4e; PE 18:0e/20:4; [M-H]-PE O-18:0/20:4ME279880--6.0033871752.5606
PE 38:4; PE 18:0-20:4; [M-H]-PE 18:0_20:4ME279887--5.5841473766.5403
PE 38:5; PE 18:1-20:4; [M-H]-PE 18:1_20:4ME279885--5.0225542764.5249
PE 38:6e; PE 18:1e/20:5; [M-H]-PE O-18:1/20:5ME279877--5.4490619748.528624
PE 38:6e; PE 18:2e/20:4; [M-H]-PE O-18:2/20:4ME279878--5.2863046748.5296
PE 38:6; PE 16:0-22:6; [M-H]-PE 16:0_22:6ME279884--4.8278417762.5085
PE 38:7e; PE 16:1e/22:6; [M-H]-PE O-16:1/22:6ME279875--5.0764383746.51
PE 40:5e; PE 18:0e/22:5; [M-H]-PE O-18:0/22:5ME279893--6.0020003778.576
PE 40:5; PE 18:0-22:5; [M-H]-PE 18:0_22:5ME279901--5.6128418792.5558
PE 40:6e; PE 18:0e/22:6; [M-H]-PE O-18:0/22:6ME279890--5.8098622776.5613
PE 40:6; PE 18:0-22:6; [M-H]-PE 18:0_22:6ME279899--5.4274555790.5405
PE 40:7; PE 18:1-22:6; [M-H]-PE 18:1_22:6ME279897--4.8971498788.5248
PE 40:8e; PE 18:2e/22:6; [M-H]-PE O-18:2/22:6ME279888--5.1893174772.528624
PG 36:0; PG 17:0-19:0; [M-H]-PG 17:0_19:0ME279892--5.51706777.563
PI(18:0/20-HETE)PI 40:6ME279990--3.6516362901.5463
PI 32:0; PI 16:0-16:0; [M-H]-PI 16:0/16:0ME279911--4.2837779809.5194
PI 32:1; PI 16:0-16:1; [M-H]-PI 16:0_16:1ME279910--3.9001491807.5045
PI 34:1; PI 16:0-18:1; [M-H]-PI 16:0_18:1ME279928--4.3450568835.5358
PI 34:2; PI 16:0-18:2; [M-H]-PI 16:0_18:2ME279927--4.0099706833.5194
PI 35:2; PI 17:0-18:2; [M-H]-PI 17:0_18:2ME279940--4.2453052847.5347
PI 36:1; PI 18:0-18:1; [M-H]-PI 18:0_18:1ME279958--4.9096486863.5664
PI 36:2; PI 18:0-18:2; [M-H]-PI 18:0_18:2ME279956--4.4729801861.5513
PI 36:3; PI 18:1-18:2; [M-H]-PI 18:1_18:2ME279953--4.0600608859.5351
PI 36:4; PI 16:0-20:4; [M-H]-PI 16:0_20:4ME279950--3.9543356857.5193
PI 37:2; PI 19:0-18:2; [M-H]-PI 18:2_19:0ME279976--4.7462205875.5665
PI 37:4; PI 17:0-20:4; [M-H]-PI 17:0_20:4ME279971--4.1809547871.5354
PI 38:3; PI 18:0-20:3; [M-H]-PI 18:0_20:3ME279982--4.6409264887.5665
PI 38:4; PI 18:0-20:4; [M-H]-PI 18:0_20:4ME279981--4.4158852885.5512
PI 38:5; PI 18:1-20:4; [M-H]-PI 18:1_20:4ME279980--4.0015798883.5355
PI 38:6; PI 16:0-22:6; [M-H]-PI 16:0_22:6ME279978--3.8798699881.5199
PI 39:4; PI 19:0-20:4; [M-H]-PI 19:0_20:4ME279989--4.7329307899.5675
PI 40:4; PI 20:0-20:4; [M-H]-PI 20:0_20:4ME279994--4.7625986913.5828
PI 40:5; PI 18:0-22:5; [M-H]-PI 18:0_22:5ME279992--4.4465297911.5667
PI 40:6; PI 18:0-22:6; [M-H]-PI 18:0_22:6ME279991--4.2957707909.5512
SM d32:1; SM d16:1/16:0; [M+Hac-H]-SM 16:1;O2/16:0ME279868--4.0916854733.5516
SM d32:2; SM d18:2/14:0; [M+Hac-H]-SM 18:2;O2/14:0ME279866--3.6601266731.5357
SM d33:1; SM d17:1/16:0; [M+Hac-H]-SM 17:1;O2/16:0ME279876--4.3594701747.5667
SM (d34:1)SM 34:1;O2ME279883--4.6316112761.5815
SM d34:2; SM d18:2/16:0; [M+Hac-H]-SM 18:2;O2/16:0ME279882--4.175337759.5668
SM d35:1; SM d18:1/17:0; [M+Hac-H]-SM 18:1;O2/17:0ME279889--4.9624833775.5987
SM (d36:2)SM 36:2;O2ME279896--4.7505872787.5971
SM d38:1; SM d16:1/22:0; [M+FA-H]-SM 16:1;O2/22:0ME279907--5.9481654803.6284
SM d38:2; SM d18:2/20:0; [M+Hac-H]-SM 18:2;O2/20:0ME279915--5.3786937815.6298
SM d39:1; SM d16:1/23:0; [M+Hac-H]-SM 16:1;O2/23:0ME279924--6.2829373831.6611
SM d40:1; SM d18:1/22:0; [M+FA-H]-SM 18:1;O2/22:0ME279923--6.5978277831.6597
SM d40:2; SM d14:0/26:2; [M+FA-H]-SM 14:0;O2/26:2ME279921--6.0457439829.6441
SM d40:2; SM d18:2/22:0; [M+Hac-H]-SM 18:2;O2/22:0ME279935--6.016981843.6614
SM d40:3; SM d14:1/26:2; [M+Hac-H]-SM 14:1;O2/26:2ME279932--5.3872264841.6449
SM d41:1; SM d18:1/23:0; [M+FA-H]-SM 18:1;O2/23:0ME279938--6.9299359845.6754
SM d41:2; SM d18:2/23:0; [M+Hac-H]-SM 18:2;O2/23:0ME279951--6.3623954857.6766
SM d42:1; SM d18:1/24:0; [M+FA-H]-SM 18:1;O2/24:0ME279954--7.2499505859.6923
SM d42:2; SM d18:1/24:1; [M+Hac-H]-SM 18:1;O2/24:1ME279973--6.5736212871.6925
SM d42:2; SM d18:2/24:0; [M+Hac-H]-SM 18:2;O2/24:0ME279972--6.6961683871.691
SM d42:3; SM d18:2/24:1; [M+Hac-H]-SM 18:2;O2/24:1ME279968--6.0723139869.6754
SM d42:5; SM d14:3/28:2; [M+Hac-H]-SM 14:3;O2/28:2*ME279961--5.1477318865.6457


Analysis: HILIC POSITIVE ION MODE/Orbitrap

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1_15N2-L-Arginine iSTD-ME279996--9.5177.113
1_CUDA iSTD-ME279997--1.2341.28
1_D3-1-Methylnicotinamide iSTD-ME279998--6.3140.09
1_D3-AC(2:0) iSTD-ME279999--7.2207.142
1_D3-Creatine iSTD-ME280000--8.2135.096
1_D3-Creatinine iSTD-ME280001--5117.085
1_D3-DL-Alanine iSTD-ME280002--8.293.074
1_D3-DL-Aspartic acid iSTD-ME280003--9.3137.064
1_D3-DL-Glutamic acid iSTD-ME280004--8.9151.079
1_D3-Histamine, N-methyl- iSTD-ME280005--7.4129.121
1_D3-L-Carnitine iSTD-ME280006--7.8165.131
1_D5-L-Glutamine iSTD-ME280007--8.7152.108
1_D9-Betaine iSTD-ME280008--7.3127.143
1_D9-Butyrobetaine iSTD-ME280009--7.8155.174
1_D9-Choline iSTD-ME280010--5.2113.164
1_D9-Crotonobetaine iSTD-ME280011--7.9153.158
1_D9-TMAO iSTD-ME280012--5.685.132
1-Methyladenosine1-MethyladenosineME280100--7.5282.12
1-Methylguanosine1-MethylguanosineME280101--5.8298.115
1-Methyl-L-histidine1-MethylhistidineME280017--9.1170.092
1-Methylnicotinamide1-Methyl nicotinamideME280128--6.3137.071
1_Val-Tyr-Val iSTDVal-Tyr-ValME280013--7380.218
2'-DeoxycytidineDeoxycytidineME280129--5.9228.098
2'-DeoxyguanosineDeoxyguanosineME280102--6.4268.105
2-IndolinoneIndolin-2-oneME280018--1.4134.06
(2R)-3-HydroxyisovaleroylcarnitineCAR 4:0;OH,MeME280014--7.2262.165
3-Guanidinopropionic acid3-Guanidinopropanoic acidME280103--8.2132.077
3-HydroxybutyrylcarnitineCAR 4:0;3OHME280019--7.6248.149
3-Hydroxyphenylacetic acid3-Hydroxyphenylacetic acidME280104--1.5153.055
3-Hydroxyprolinecis-3-HydroxyprolineME280105--8.2132.066
3-Indoleacetic acidIndoleacetic acidME280106--1.3176.071
3-Ureidopropionic acidUreidopropionic acidME280130--5.6133.061
4-Acetamidobutyric acid4-Acetamidobutanoic acidME280131--2.3146.082
4-Aminobenzoic acidp-Aminobenzoic acidME280132--7.5138.056
4-Guanidinobutyric acid4-Guanidinobutanoic acidME280133--7.7146.093
4-Hydroxynonenal4-HydroxynonenalME280020--1.1157.122
4-Pyridoxic acid4-Pyridoxic acidME280021--2.7184.061
5-Aminovaleric acid5-Aminopentanoic acidME280107--7.2118.087
5-Hydroxytryptophan5-Hydroxy-tryptophanME280108--7.8221.093
5-Hydroxytryptophol5-HydroxytryptopholME280022--5.9160.076
5-Methoxy-3-indoleacetic acid5-Methoxyindoleacetic acidME280109--1.3206.082
5-Methylcytosine5-MethylcytosineME280023--6.6126.066
5'-Methylthioadenosine5'-MethylthioadenosineME280134--2.5298.097
6-MethyladenosineN6-MethyladenosineME280135--3.6282.12
7-Keto-3a,12-a-dihydroxycholanic acid7-Ketodeoxycholic acidME280024--1.4353.247
AcetylcarnitineCAR 2:0ME280136--7.2204.123
AdenineAdenineME280137--4.7136.062
AdenosineAdenosineME280138--4.6268.105
Adenosine-3-monophosphate3'-AMPME280139--9348.071
AgmatineAgmatineME280140--8.9131.13
Ala-AlaAla-AlaME280141--8.4161.093
Ala-GlnAla-GlnME280025--9.1218.113
Ala-IleAla-IleME280110--7.8203.14
AlanineAlanineME280142--8.290.055
Allantoic acidAllantoic acidME280143--8.7177.062
Androstane-3,17-diol3alpha-AndrostanediolME280144--1293.248
AndrosteroneAndrosteroneME280145--4.6291.232
AnserineAnserineME280146--9.6241.13
Arg-AlaArg-AlaME280026--9.7246.156
Arg-AsnArg-AsnME280027--9.9289.161
Arg-GlnArg-GlnME280028--9.9303.177
Arg-GlyArg-GlyME280029--9.9232.14
ArginineArginineME280147--9.5175.12
Arg-MetArg-MetME280030--9.2306.159
Arg-ProArg-ProME280031--9.5272.171
Arg-SerArg-SerME280032--9.9262.151
Arg-TyrArg-TyrME280033--9.3338.182
Arg-ValArg-ValME280034--9.3274.187
Asn-LysAsn-LysME280035--9.9261.156
AsparagineAsparagineME280148--8.8133.061
Aspartic acidAspartic acidME280149--9.3134.046
BetaineBetaineME280111--7.2118.087
BiliverdinBiliverdinME280150--1.5583.256
BiotinBiotinME280151--2.9245.096
CaffeineCaffeineME280152--1.2195.088
CarnitineCarnitineME280153--7.8162.113
CarnosineCarnosineME280154--9.4227.115
Chenodeoxycholic acidChenodeoxycholic acidME280036--1.5357.278
Cholic acidCholic acidME280037--2.6355.263
Choline [M]+CholineME280155--5.2104.107
CitrullineCitrullineME280156--8.9176.104
CorticosteroneCorticosteroneME280038--1.1347.222
CortisoneCortisoneME280112--1.3361.202
CotinineCotinineME280157--1.5177.103
CreatineCreatineME280158--8.2132.077
CreatinineCreatinineME280113--4.9114.067
CystathionineCystathionineME280159--9.9223.075
CytosineCytosineME280114--5.9112.051
DL-2-Methylglutamic acidN-Methyl-glutamic acidME280160--8.5162.076
EcgonineEcgonineME280161--7.6186.113
GalactosamineGalactosamineME280115--8.4180.087
gamma-Aminobutyric Acid (GABA)gamma-Aminobutyric acidME280162--7.9104.071
gamma-Glutamylleucinegamma-GlutamylleucineME280163--8.1261.145
gamma-Glutamylmethioninegamma-GlutamylmethionineME280164--8.6279.101
Gln-Leu-ArgGln-Leu-ArgME280039--9.3416.261
Gln-ThrGln-ThrME280040--9.2248.124
Glu-ArgGlu-ArgME280041--9.9304.161
GluconolactoneGluconolactoneME280042--8.2179.056
Glu-GlnGlu-GlnME280165--9.6276.12
Glu-LysGlu-LysME280043--9.9276.155
Glu-PheGlu-PheME280044--8.2295.129
Glutamic acidGlutamic acidME280166--8.9148.061
GlutamineGlutamineME280167--8.7147.077
Glutathione (oxidized)GlutathioneME280168--10.2613.16
Glutathione, reducedGlutathioneME280169--9.2308.091
Glu-ThrGlu-ThrME280170--9.4249.109
Glycerophosphocholinesn-Glycero-3-phosphocholineME280045--8.7258.11
Glycyl-leucineGly-LeuME280046--8.1189.124
Gly-Gly-GlyGly-Gly-GlyME280116--9.3190.083
Gly-ProGly-ProME280117--8.6173.093
Gly-valGly-ValME280171--8.1175.108
GuanosineGuanosineME280172--7.3284.099
Hexanoyl-L-carnitineCAR 6:0ME280047--5.1260.185
His-LeuHis-LeuME280048--8.2269.161
HistamineHistamineME280173--8.3112.087
HistidineHistidineME280174--9.5156.077
His-ValHis-ValME280049--8.6255.145
HomoarginineHomoarginineME280175--9.4189.135
HydrocortisoneCortisolME280050--2.6363.217
HypoxanthineHypoxanthineME280176--5137.046
InosineInosineME280118--6.3269.089
IsoleucineIsoleucineME280177--7.3132.102
Isovaleryl-L-carnitineCAR 4:0;3MeME280051--5.4246.17
KynurenineKynurenineME280178--7209.093
Lauroyl-L-carnitineCAR 12:0ME280052--3.6344.279
L-Cysteine-glutathione disulfideS-Glutathionyl-cysteineME280054--10.2427.095
L-Cysteine S-sulfateCysteine-S-sulfateME280053--8.1201.984
Leu-AlaLeu-AlaME280055--5203.139
Leu-ArgLeu-ArgME280056--8.9288.203
LeucineLeucineME280179--7.1132.103
Leu-ProLeu-ProME280057--7.3229.154
L-HomocitrullineHomocitrullineME280058--8.7190.118
LinoleoylcarnitineCAR 18:2ME280059--3.1424.342
Lys-GlnLys-GlnME280060--9.9275.171
Lys-GlyLys-GlyME280061--9.8204.134
LysineLysineME280180--9.6147.113
Lys-ValLys-ValME280062--9.4246.181
MethionineMethionineME280181--7.5150.059
Methioninesulfoxide BMethionine sulfoxideME280182--8.6166.053
N2,N2-DimethylguanosineN2,N2-DimethylguanosineME280119--5.6312.131
N8-AcetylspermidineN8-AcetylspermidineME280184--8.9188.176
N-Acetyl-5-hydroxytryptamineN-AcetylserotoninME280120--1.4219.113
N-AcetylalanineN-AcetylalanineME280185--4.8132.066
N-AcetylcytidineN4-AcetylcytidineME280121--5.1286.104
N-AcetylglucosamineN-Acetyl-D-glucosamineME280122--7.4222.098
N-Acetylglutamic acidN-Acetylglutamic acidME280186--7.8190.071
N-Acetyl-L-carnosineN-AcetylcarnosineME280066--8.4269.124
N-Acetyl-L-glutamineN-AcetylglutamineME280067--8.2189.087
N-AcetylmethionineN-AcetylmethionineME280187--3.2192.069
N-AcetylphenylalanineN-AcetylphenylalanineME280123--2.6208.097
N-AcetyltryptophanN-Acetyl-tryptophanME280188--2.8247.107
N-.alpha.-Acetyl-L-arginineN-AcetylarginineME280063--8.2217.129
N.alpha.-Acetyl-L-lysineN(2)-AcetyllysineME280064--8.2189.123
N-alpha-Acetyl-L-ornithineN-AcetylornithineME280068--8.3175.107
N.alpha.-Methyl-L-lysineN(2)-Methyl-lysineME280065--7.4144.102
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINEN-6-TrimethyllysineME280069--9.3189.16
N-FormylmethionineN-FormylmethionineME280070--3.9178.054
NG,NG-Dimethyl-L-arginineDimethylarginineME280071--9203.15
NicotinamideNiacinamideME280189--1.7123.056
Nicotinamide riboside cationNicotinamide ribosideME280072--7.5255.097
N-MethylhistidineN-MethylhistidineME280190--9.5170.093
N-Methylleucine-ME280124--6.5146.118
N-MethyllysineN(6)-MethyllysineME280191--9.4161.129
N-MethylprolineN-Methyl-prolineME280192--7.1130.087
N-Methyltyrosine-ME280125--6.8196.097
N,N-DimethylarginineDimethylarginineME280183--9.1203.151
O-Acetyl-L-homoserineO-Acetyl-homoserineME280073--7.6162.076
OrnithineOrnithineME280193--9.6133.098
Pantothenic acidPantothenic acidME280194--3.5220.118
Phe-LysPhe-LysME280074--8.9294.181
Phenylacetylglutaminealpha-N-PhenylacetylglutamineME280075--6265.118
PhenylalaninePhenylalanineME280195--6.9166.087
Pipecolic acidPipecolic acidME280196--7.8130.087
Pro-GlnPro-GlnME280076--8.8244.129
ProlineProlineME280197--7.8116.071
Proline-hydroxyprolinePro-hydroxyProME280198--8.6229.119
PropionylcarnitineCAR 3:0ME280199--6.4218.139
PutrescinePutrescineME280126--9.389.108
PyridoxalPyridoxalME280077--2.2150.055
PyridoxaminePyridoxamineME280200--8.1169.098
(R)-ButyrylcarnitineCAR 4:0ME280015--5.8232.154
Retinoic acidRetinoic acidME280127--1.1301.217
S-Adenosyl-homocysteineS-AdenosylhomocysteineME280201--8.9385.129
S-Adenosyl-methionineS-AdenosylmethionineME280202--9.8399.145
(S)-Cotinine N-oxideCotinine N-oxideME280016--3.9193.097
Ser-GluSer-GluME280078--9.7235.092
Ser-HisSer-HisME280079--9.8243.109
SerineSerineME280203--8.7106.051
Ser-LysSer-LysME280080--9.9234.144
Ser-ThrSer-ThrME280081--9.2207.097
Ser-TyrSer-TyrME280082--8.4269.113
Ser-Tyr-LysSer-Tyr-LysME280083--9.6397.207
SpermidineSpermidineME280084--7146.165
StachydrineStachydrineME280085--7.1144.102
Stearoyl-L-carnitineCAR 18:0ME280086--3428.373
TarginineTarginineME280204--9.2189.135
TaurineTaurineME280205--7.9126.022
Taurocholic acidTaurocholic acidME280206--6.3538.28
Tauroursodeoxycholic acidTauroursodeoxycholic acidME280087--5.5464.282
Thr-AlaThr-AlaME280088--8.6191.102
Thr-ArgThr-ArgME280089--9.7276.166
Thr-AsnThr-AsnME280090--9.5234.108
ThreonineThreonineME280207--8.3120.066
Thr-LysThr-LysME280091--9.8248.16
TMAOTrimethylamine N-oxideME280208--5.676.076
trans-3'-Hydroxycotininetrans-3-HydroxycotinineME280092--2193.097
TryptamineTryptamineME280093--6.9144.081
TryptophanTryptophanME280209--6.9205.098
Tyr-ArgTyr-ArgME280094--9.3338.182
Tyr-LysTyr-LysME280095--9.4310.176
TyrosineTyrosineME280210--7.7182.082
Val-GlnVal-GlnME280096--8.5246.145
Val-HisVal-HisME280097--9.2255.145
ValineValineME280211--7.2118.087
Val-PheVal-PheME280098--6.7265.154
XanthineXanthineME280099--5.7153.041


Analysis: HILIC NEGATIVE ION MODE/Orbitrap

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-Hydroxydecanoic acid10-Hydroxydecanoic acidME280220--1.18187.133426
1_15N2-L-Arginine iSTD-ME280212--9.41175.0974
12(13)-Epoxy-9Z-octadecenoic acid12(13)-EpOMEME280221--1.0084324295.2276
12R-Hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid12R-HETEME280222--1.0023624319.2276
14-Hydroxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoic a...14-HDoHEME280223--0.98881474343.2276
1_CUDA iSTD-ME280213--1.1339.2642
1_D3-Creatinine iSTD-ME280214--4.71115.0694
1_D3-DL-Alanine iSTD-ME280215--7.9791.0581
1_D3-DL-Aspartic acid iSTD-ME280216--9.09135.048
1_D3-DL-Glutamic acid iSTD-ME280217--8.65149.0636
1_D5-L-Glutamine iSTD-ME280218--8.46150.0922
1_Val-Tyr-Val iSTDVal-Tyr-ValME280219--6.79378.2023
2,3-Dihydroxybenzoic acid B2-Pyrocatechuic acidME280224--2.6153.0188
2,6-Dihydroxy-4-methylbenzoic acid-ME280225--1.0384289167.0341
2,6-Dihydroxybenzoic acid2,6-Dihydroxybenzoic acidME280226--1.0226406153.0182
2-Aminoadipic acidalpha-Aminoadipic acidME280227--8.35160.0604
2-DeoxyuridineDeoxyuridineME280228--2.92227.06679
2-Hydroxy-3-methylbutyric acid2-Hydroxy-3-methylbutyric acidME280229--1.55117.0552
2-Hydroxy-4-methylpentanoic acidLeucinic acidME280230--1.61131.0708
2-Hydroxyisobutyric acid2-Hydroxyisobutyric acidME280231--2.41103.0395
2-Hydroxyquinoline2-HydroxyquinolineME280232--1.04144.04494
2-Methoxy-4-vinylphenol2-Methoxy-4-vinylphenolME280233--8.65149.06026
3-(3-Hydroxyphenyl)propionic acid3-(3-Hydroxyphenyl)propanoic acidME280234--1.3165.055163
3-Hydroxy-4-methoxybenzoic acid3-Hydroxy-4-methoxybenzoic acidME280235--2.45167.0339
3-Hydroxyoctanoic acid3-Hydroxyoctanoic acidME280236--1.2422475159.1017
3-Hydroxyvaleric acid3-Hydroxyvaleric acidME280237--1.86117.0552
3-Indolepropionic acid3-Indolepropionic acidME280238--1.1188.071154
3-Methyladipic acid3-Methyladipic acidME280239--1.67159.0657
3-Methylhistidine3-MethylhistidineME280240--9.34168.077304
3-Phenyllactic acidPhenyllactic acidME280241--1.85165.0552
4-Acetamidobutyric acid4-Acetamidobutanoic acidME280242--2.3144.066073
4-Acetylbutyric acid5-Ketocaproic acidME280243--1.348129.055163
4-Hydroxybenzoic acid4-Hydroxybenzoic acidME280244--1.55137.0239
4-Methyl-2-oxovaleric AcidKetoleucineME280245--2.42129.055163
4-Methylcatechol4-MethylcatecholME280246--1.1123.0446
4-Pyridoxic acid4-Pyridoxic acidME280247--2.55182.045337
5,8,11,14-Eicosatetraenoic acid, 16-hydroxy-, (5Z,...16R-HETEME280248--0.95729136301.2174
5-Hydroxy-3-indoleacetic acid5-Hydroxyindoleacetic acidME280249--1.67190.0504
6-Hydroxycaproic acid6-Hydroxycaproic acidME280250--1.292131.0708
6-trans-12-epi-Leukotriene B46-trans-12-epi-LTB4ME280251--1.1880054335.2224
7-Keto-3.alpha.,12-.alpha.-dihydroxycholanic acid7-Ketodeoxycholic acidME280252--1.3866212405.2645
Aconitic acidcis-Aconitic acidME280253--7.7173.0086
Ala-AlaAla-AlaME280254--8.23159.076968
AllantoinAllantoinME280255--5.52157.036166
AnserineAnserineME280256--9.477239.1142
Arg-GlyArg-GlyME280257--9.663749230.1254
ArginineArginineME280258--9.41173.1042
AsparagineAsparagineME280259--8.61131.0452
Aspartic acidAspartic acidME280260--9.1132.0302
Azelaic acidAzelaic acidME280261--1.35187.0968
Benzoic acidBenzoic acidME280262--1.092121.029
CarnosineCarnosineME280263--9.527225.0992
Cholic acidCholic acidME280264--2.27407.279742
Citraconic acidCitraconic acidME280265--1.55129.018786
Citric acidCitric acidME280266--9.15191.0192
CitrullineCitrullineME280267--8.7174.0879
CreatinineCreatinineME280268--4.71112.0512
CystathionineCystathionineME280269--9.8221.0592
CystineCystineME280270--9.86239.016
D-Arabinonic acidArabinonic acidME280271--9.4747854165.0393
delta-Hydroxylysine5-HydroxylysineME280272--9.73161.0922
D-Gluconic acidGluconic acidME280273--9.5249514195.0501
Docosahexanoic acidDHAME280274--0.95327.2324
D-Ribose 1-phosphateRibose 1-phosphateME280275--9.152011229.0115
Ethyl-beta-glucuronideEthyl glucuronideME280276--7.63221.0661
Ferulic acidtrans-Ferulic acidME280277--1.22193.050082
Fumaric acidFumaric acidME280278--1.6115.0031
Galactonic acidGalactonic acidME280279--8.7164194195.0501
GalactoseGalactoseME280280--7.7179.05556
gamma-Glutamylmethioninegamma-GlutamylmethionineME280281--8.35277.0858
gamma-Glutamyltyrosinegamma-GlutamyltyrosineME280282--8.4309.1087
Gentisinic acidGentisic acidME280283--2.96153.018786
Gln-ThrGln-ThrME280284--8.9205991246.1093
GlucoseGlucoseME280285--7.68179.0556
Glucose-6-phosphateGlucose 6-phosphateME280286--9.7259.0219
Glucuronic acid AGlucuronic acidME280287--9193.0348
Glu-GlnGlu-GlnME280288--9.54274.1039
Glu-HisGlu-HisME280289--9.7278172283.1045
Glu-LysGlu-LysME280290--9.7383782274.1408
Glu-SerGlu-SerME280291--9.51233.0776
Glutamic acidGlutamic acidME280292--8.65146.045337
GlutamineGlutamineME280293--8.46145.0612
Glutaric acidGlutaric acidME280294--2.7131.0344
Glu-ThrGlu-ThrME280295--9.066247.093005
Gly-AsnGly-AsnME280296--9.3188.0667
Glycolic acidGlycolic acidME280297--7.2175.00822
Gly-GluGly-GluME280298--9.3203.0666
Guanidinoacetic acidGuanidoacetic acidME280299--8.1116.046
HexanoylglycineHexanoylglycineME280300--2.15172.0969
His-GlyHis-GlyME280301--9.4695403211.0829
HistidineHistidineME280302--9.34154.0616
HomoarginineHomoarginineME280303--9.3187.119494
Homovanillic acidHomovanillic acidME280304--1.35181.0501
HypoxanthineHypoxanthineME280305--4.77135.030688
Indole-3-carboxylic acidIndole-3-carboxylic acidME280306--1.3160.039859
Indolelactic acidIndolelactic acidME280307--2.16204.0661
Indoxyl sulfateIndoxyl sulfateME280308--1.29212.0018
Isocitric acidIsocitric acidME280309--9.2160509173.0081
IsoleucineIsoleucineME280310--7.1130.0872
Ketoisovaleric acidKetoisovaleric acidME280311--3.07115.039515
Kynurenic acidKynurenic acidME280312--6.11188.034762
L-2-Hydroxyglutaric acid2-Hydroxyglutaric acidME280314--5.5518682129.0181
L-CarnosineCarnosineME280315--9.34154.061
L-Cysteine-glutathione disulfideS-Glutathionyl-cysteineME280316--10.029794425.0804
LeucineLeucineME280317--6.89130.0872
L-.gamma.-Glutamyl-L-glutamic acidgamma-Glutamylglutamic acidME280313--9.3275.0884
LysineLysineME280318--9.5145.0977
Lys-ThrLys-ThrME280319--9.6336891246.1456
Malic acidMalic acidME280320--9.34133.0137
MannitolMannitolME280321--7.68181.0712
MethioninesulfoxideMethionine sulfoxideME280322--8.42164.038134
Methylsuccinic acidMethylsuccinic acidME280323--2.68131.034427
N-AcetylglycineN-AcetylglycineME280326--7.22116.03477
N-AcetylhistidineN-AcetylhistidineME280327--8196.072223
N-Acetyl-L-tyrosineN-AcetyltyrosineME280328--4.7222.0765
N-AcetylmethionineN-AcetylmethionineME280329--3.04190.0538
N-AcetylphenylalanineN-AcetylphenylalanineME280330--2.6206.081714
N-AcetyltryptophanN-Acetyl-tryptophanME280331--2.67245.092624
N-.alpha.-Acetyl-L-ornithineN-AcetylornithineME280325--8.13173.0921
N-epsilon-AcetyllysineN6-AcetyllysineME280332--7.97187.108264
N-IsovalerylglycineIsovalerylglycineME280333--2.65158.081714
N-MethyllysineN(6)-MethyllysineME280334--9.2159.11336
N,N-DimethylarginineDimethylarginineME280324--8.8201.13515
OrnithineOrnithineME280335--9.55131.082049
Orotic acidOrotic acidME280336--7.3155.0093
Pantothenic acidPantothenic acidME280337--3.31218.1028
Phenylacetylglutaminealpha-N-PhenylacetylglutamineME280339--5.86263.1032
PhenylalaninePhenylalanineME280340--6.76164.071154
Phenyl glucuronidePhenyl glucuronideME280338--6.8806344269.0664
Phenylpyruvic acidPhenylpyruvic acidME280341--1.35163.0395
Pimelic acidPimelic acidME280342--1.67159.065738
Pro-GlyPro-GlyME280343--8.1280419171.0764
PseudouridinePseudouridineME280344--6.88243.0622
Pyroglutamic acidPyroglutamic acidME280345--8.734128.034762
Pyruvic acidPyruvic acidME280346--5.1287.00822
Quinic acidQuinic acidME280347--9.54191.0556
SerineSerineME280348--8.55104.03477
Ser-ThrSer-ThrME280349--9205.0823
SorboseSorboseME280350--7.45179.0556
S-SulfocysteineCysteine-S-sulfateME280351--7.8714149199.9688
Succinic acidSuccinic acidME280352--3.84117.018786
SucroseSucroseME280353--8.31341.1084
Tartaric acidTartaric acidME280354--9.86149.0086
TaurineTaurineME280355--7.67124.0068
TheophyllineTheophyllineME280356--1.4179.0569
Threonic acidThreonic acidME280357--9.536135.0293
Thr-ThrThr-ThrME280358--8.66219.0981
ThymidineThymidineME280359--2.54241.0824
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME280360--7.97130.0497
trans-Traumatic acidTraumatic acidME280361--1.2793535227.1284
TryptophanTryptophanME280362--6.74203.082049
TyrosineTyrosineME280363--7.61180.0662
UracilUracilME280364--2.3111.01945
Uric acidUric acidME280365--8.6697536167.02
UridineUridineME280366--4.77243.0617
ValineValineME280367--7.67116.0712


Analysis: Reversed phase UNSPECIFIED ION MODE/Ion trap

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10,11-Dihydroxyheptadecanoic acid-ME28045114454608-8301
10-nitrolinoleic acid10-Nitrolinoleic acidME2804435282259-14324
10-nitrooleic acid10-Nitrooleic acidME28044124836820-15326
11,12-Dihydroxyicosa-5,8,14-trienoic acid11,12-DiHETrEME2803885283146-9337
11(12)-epoxy-5,8,14,17- eicosatetraenoic acid11(12)-EpETEME28043316061087-12317
11,12-Epoxyeicosa-5,8,14-trienoic acid11,12-EpETrEME2804295283204-13319
11-Hydroxy-14,15-epoxyeicosatrienoic acid14,15-Ep-11-HETrEME2804285283205-13319
11-Hydroxy-arachidonic acid11-HETEME2804075312981-12319
12,13-dihydroxyoctadec-9-enoic acid12,13-DiHOMEME28038210236635-8313
12,13-dihydroxyoctadeca-9,15-dienoic acid12,13-DiHODEME28038516061067-7311
(±)12(13)-EpOME-d412(13)-EpOMEME280457--13299
12(13)-epoxy-9,15-octadecadienoic acidalpha-12(13)-EpODEME28042716061061-12293
12,13-epoxy-9-octadecenoic acid12(13)-EpOMEME2804235356421-13295
12-(cyclohexylcarbamoylamino)dodecanoic acid-ME28044922978774-8339
12-hydroperoxyicosa-5,8,10,14-tetraenoic acid12S-HpETEME2804395280892-12335
12-Hydroxy-5,8,10,14,17-eicosapentaenoic acid12-HEPEME2804115283191-10317
12-Hydroxy-5,8,10,14-eicosatetraenoic acid12S-HETEME2804055283155-12319
12(S)-HETE-d812S-HETEME2804556914100-12327
13-hydroperoxyoctadeca-9,11-dienoic acidE,E-13-HpODEME2804365280720-11311
13-hydroxyoctadeca-9,11,15-trienoic acid13-HOTEME28040110469728-10293
13-Hydroxyoctadecadienoic acid13-HODEME2803996443013-11295
13-ketooctadeca-9,11-dienoic acid13-Oxo-ODEME2804176446027-11293
14,15-dihydroxyeicosa-5,8,11,17-tetraenoic acid14,15-DiHETEME28039216061119-8335
14,15-dihydroxyeicosa-5,8,11-trienoic acid14,15-DiHETrEME2803875283147-9337
14,15-dihydroxyeicosa-5,8,11-trienoic acid-d1114,15-DiHETrEME280452--9348
14(15)-epoxy-5,8,11,17-eicosatetraenoic acid14(15)-EpETEME28043216061088-12317
14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid14-HDoHEME28041511566378-12343
15,16-dihydroxyoctadeca-9,12-dienoic acid15,16-DiHODEME28038416061068-7311
15(16)-epoxy-9,12-octadecadienoic acidalpha-15(16)-EpODEME28042516061062-11293
15-Deoxy-delta-12,14-Prostaglandin J215-Deoxy-delta-12,14-PGJ2ME2803735311211-10315
15-hydroperoxyeicosa-5,8,11,13-tetraenoic acid15S-HpETEME2804385280893-11335
15-hydroxyeicosa-5,8,11,13,17-pentaenoic acid15-HEPEME28041016061131-10317
15-hydroxyeicosa-5,8,11,13-tetraenoic acid15S-HETEME2804045280724-11319
15-ketoeicosa-5,8,11,13-tetraenoic acid15-Oxo-ETEME2804195280701-12317
15-Keto-prostaglandin E215-Keto-PGE2ME2803745280719-5349
16(17)-epoxy-4,7,10,13,19-docosapentaenoic acid16(17)-EpDPEME28043514392758-13343
17,18-dihydroxyeicosa-5,8,11,14-tetraenoic acid17,18-DiHETEME28039116061120-7335
17,18-Epoxy-5,8,11,14-eicosatetraenoic acid17(18)-EpETEME28043116061089-11317
17-hydroxy-4,7,10,13,15,19-docosahexaenoic acid17-HDoHEME2804146439179-11343
18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-penta...19(20)-EpDPEME28043411631565-13343
19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid19,20-DiHDPEME28039316061148-9361
1-Phenylurea-3-hexanoic acid1-Phenylurea-3-hexanoic acidME2804444137915-3249
20-HETE-d620-HETEME28045316061123-10325
20-Hydroxyarachidonic acid20-HETEME280403123803-10319
4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid4-HDoHEME28041614429109-13343
5,15-dihydroxyeicosa-6,8,11,13-tetraenoic acid5,15-DiHETEME2803955283158-7335
5,6,15-trihydroxyeicosa-7,9,11,13-tetraenoic acidLipoxin A4ME2803795280914-5351
5,6-dihydroxyeicosa-8,11,14-trienoic acid5,6-DiHETEME2803905283142-11337
5-hydroperoxyeicosa-6,8,11,14-tetraenoic acid5S-HpETEME2804405280778-13335
5-Hydroxy-6,8,11,14,17-eicosapentaenoic acid5-HEPEME2804135283193-11317
5-Hydroxy-6,8,11,14-eicosatetraenoic acid5S-HETEME2804095280733-13319
5-ketoeicosa-6,8,11,14-tetraenoic acid5-Oxo-ETEME2804205283159-13317
5(S)-HETE-d85S-HETEME2804565283153-13327
6-keto Prostaglandin F1a-d46-Keto-PGF1alphaME2804455283044-3373
6-Ketoprostaglandin F1 alpha6-Keto-PGF1alphaME2803695280888-3369
6-trans-Leukotriene B46-trans-LTB4ME2803965283128-8335
8,15-dihydroxyeicosa-5,9,11,13-tetraenoic acid8,15-DiHETEME28039453480358-7335
8,9-dihydroxyeicosa-5,11,14-trienoic acid8,9-DiHETrEME2803895283144-10337
8,9-Epoxyeicosa-5,11,14-trienoic acid8,9-EpETrEME2804305283203-14319
8-hydroxyeicosa-5,9,11,14-tetraenoic acid8-HETEME2804065283154-12319
9,10-dihydroxyoctadec-12-enoic acid9,10-DiHOMEME2803839966640-8313
9,10-dihydroxyoctadeca-12,15-dienoic acid9,10-DiHODEME28038616061066-7311
9(10)-epoxy-12,15-octadecadienoic acidalpha-9(10)-EpODEME28042616061060-11293
9(10)-epoxy-12Z-octadecenoic acid9(10)-EpOMEME2804246246154-13313
9,10-Epoxystearic acid9,10-Epoxystearic acidME28042115868-14297
9,11,15-trihydroxy-5,13,1Z-prostatrienoic acidPGF3alphaME2803775280940-4351
9,12,13-trihydroxyoctadec-10-enoic acid9,12,13-TriHOMEME2803789858729-4329
9-hydroperoxyoctadeca-10,12-dienoic acidE,E-9-HpODEME2804376439847-11311
9-Hydroxy-5,7,11,14,17-icosapentaenoic acid9-HEPEME28041216061129-11317
9-hydroxyeicosa-5,7,11,14-tetraenoic acid9-HETEME28040814123398-12319
9-Hydroxylinoleic acidDimorphecolic acidME2804005282944-11295
9-hydroxyoctadeca-10,12,15-trienoic acid9-HOTEME28040253480359-10293
9-ketooctadeca-10,12-dienoic acid9-OxoODEME2804189839084-12293
9-Nitrooleate-d179-Nitrooleic acidME280458--15343
9-nitrooleic acid9-Nitrooleic acidME28044211645581-15326
9S,10R-dihydroxy-stearic acid9S,10R-Dihydroxystearic acidME280381441460-9315
9(S)-HODE-d49S-HODEME28045416061038-11299
Leukotriene B4LTB4ME2803975280492-8369
Leukotriene B4-d4LTB4ME28045016061113-8373
Leukotriene B5LTB5ME2803985283125-7333
Prostaglandin D2PGD2ME280372448457-5351
Prostaglandin D2-d4PGD2ME2804485283030-5355
Prostaglandin E1PGE1ME2803705280723-5353
Prostaglandin E2PGE2ME2803715280360-5351
Prostaglandin E3PGE3ME2803765280937-4349
Prostaglandin F2aPGF2alphaME2803755280363-4353
Prostaglandin F2a-d4PGF2alphaME2804475283029-4357
Resolvin D1Resolvin D1ME28038044251266-5375
Thromboxane B2TXB2ME2803685283137-4369
Thromboxane B2-d4TXB2ME28044616061116-4373
trans-12,13-epoxy-11-oxo-trans-9-octadecenoic acid9-oxo-12(13)-EpOMEME2804225283007-10309


Analysis: Reversed phase NEGATIVE ION MODE/Ion trap

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
17a-Hydroxyprogesterone17alpha-HydroxyprogesteroneME2804606238C011768.49331.227
17-OH pregnenolone17alpha-HydroxypregnenoloneME28047591451-7.41333.242
17-OH progesterone-d8-ME28051259476914-9.3339.277
20-hydroxyprogesterone-ME2804768956C0404211.07317.248
2-methoxyestradiol2-Methoxyestradiol-17betaME28047766414C053027.18303.195
aldosteroneAldosteroneME2804745839C017801.48361.201
allo-pregnanolone3alpha-Hydroxy-5alpha-pregnan-20-oneME28046492786C1371215.7319.263
a-Muricholic acidalpha-Muricholic acidME280498119473-8.04407.28
androstanediolAndrostanediolME280478242332C125256.83293.248
androstenediolAndrostenediolME28047910634C042955.57291.232
androstenedioneAndrostenedioneME2804716128C002807.71287.201
beta-pregnanolone3alpha-Hydroxy-5beta-pregnane-20-oneME28046631402C0548011.97319.263
Chenodeoxycholic acidChenodeoxycholic acidME28050810133C0252812.57391.285
Chenodeoxycholic acid-d4Chenodeoxycholic acidME28052016217615-12.57395.310504
Cholic acidCholic acidME280503221493C0069510.69407.28
Cholic acid-d4Cholic acidME28051816217616-10.69411.305424
cis-androsteroneAndrosteroneME28048012306765C0052312.55291.232
cortexolone11-DeoxycortisolME280465440707C054883.94347.222
cortexone11-DeoxycorticosteroneME2804696166C032057.26331.227
corticosteroneCorticosteroneME2804625753C021403.59347.222
cortisolCortisolME2804595754C007351.93363.217
cortisol sulfateCortisol 21-sulfateME280470102172-1.5443.173
cortisoneCortisoneME280461222786C007621.97361.201
dehydroepiandrosteroneDehydroepiandrosteroneME2804725881C012277.88289.216
dehydroepiandrosterone sulfateDehydroepiandrosterone sulfateME28046812594C045553.35369.497
Deoxycholic acidDeoxycholic acidME280509222528C0448312.65391.285
Deoxycholic acid-d4Deoxycholic acidME28052171309027-12.65395.310504
dihydroprogesterone5alpha-Pregnane-3,20-dioneME28048192810C0368115.8317.248
dihydrotestosterone5alpha-DihydrotesosteroneME28047310635C039179.54291.232
estradiolbeta-EstradiolME2804835757C009515.7273.185
estradiol-d4beta-EstradiolME28051387229045-7.02277.21
estriolEstriolME2804845756C051411.33289.18
estroneEstroneME2804825870C004687.62271.169
etiocholanoloneEtiocholanoloneME2804855880C0437311.58291.232
Glycochenodeoxycholic acidGlycochenodeoxycholic acidME28050512544C0546611.32448.307
Glycochenodeoxycholic acid-d4Glycochenodeoxycholic acidME28051945039362-11.32452.331974
Glycocholic acidGlycocholic acidME28049910140C019218.01464.302
Glycocholic acid-d4Glycocholic acidME28051671309846-8.01468.326894
Glycodeoxycholic acidGlycodeoxycholic acidME2805063035026C0546411.95448.307
Glycohyodeoxycholic acidGlycohyodeoxycholic acidME280497114611-7.98448.307
Glycolithocholic acidGlycolithocholic acidME280510115245C1555712.71432.312
Glycoursodeoxycholic acidGlycoursodeoxycholic acidME28049612310288-7.81448.307
Lithocholic acidLithocholic acidME2805119903C0399013.15375.29
Lithocholic acid-d5Lithocholic acidME280522--13.15380.321824
?-Muricholic acidMuricholic acidME2804955283851C177277.69407.28
pregnenolonePregnenoloneME2804868955C0195313.93317.248
progesteroneProgesteroneME2804635994C0041013.8315.232
progesterone-d9ProgesteroneME28051471309321-14.05324.288
ß-Muricholic acidbeta-Muricholic acidME2805005283853C177268.43407.28
Tauro-a-Muricholic acidTauro-alpha-muricholic acidME280491168408-3.77514.284
Taurochenodeoxycholic acidTaurochenodeoxycholic acidME280501387316C054658.87498.289
Taurochenodeoxycholic acid-d4Taurochenodeoxycholic acidME28051757369414-8.87502.314614
Taurocholic acidTaurocholic acidME2804946675-6.47514.284
TaurodehydrocholateTaurodehydrocholic acidME280489121933-2.98508.237
Taurodeoxycholic acidTaurodeoxycholic acidME2805022733768-9.55498.289
Taurolithocholic acidTaurolithocholic acidME280507439763C0259212.32482.295
Tauro-?-Muricholic acidTauromuricholic acidME280490118703092-3.53514.284
Tauro-ß-Muricholic acidTauro-beta-muricholic acidME28049221124703-3.92514.284
Tauroursodeoxycholic acidTauroursodeoxycholic acidME2804939848818C168686.15498.289
testosteroneTestosteroneME2804676013C005356.37289.216
testosterone-d3TestosteroneME28051545040472-7.56292.235
testosterone glucuronideTestosterone glucuronideME280488108192C111342.22465.248
trans-androsteroneEpiandrosteroneME280487441302C076359.09291.232
Ursodeoxycholic acidUrsodeoxycholic acidME28050431401C0788010.94391.285


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