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


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


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


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


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


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


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


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