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Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
12,13-DiHOME12,13-DiHOMEME581495--587.4337.2354
12,13-EpOME / 9,10-EpHOME-ME581510--651297.2413
18:0-18:2 PC (1-stearoyl-2-linoleoyl-sn-glycero-3-...-ME581555--817.2786.6061
18:2 (Cis) PC (DLPC) (1,2-dilinoleoyl-sn-glycero-3...-ME581548--799.8782.5712
18:2 PE (1,2-dilinoleoyl-sn-glycero-3-phosphoethan...-ME581542--783.6740.5251
1-ArachidonoylglycerolMG 20:4ME581513--666.6379.2818
1-Linoleoylglycerol_2MG 18:2ME581514--667.2377.2668
25-Hydroxycholesterol25-HydroxycholesterolME581532--726385.3416
2-O-ethyl PAF C-16-ME581530--717.6510.3914
2-Thioxothiazolidine-4-carboxylic acid2-Thioxothiazolidine-4-carboxylic acidME581430--37.8145.9689
2-Undecanone2-UndecanoneME581485--550.2193.1578
3,4-Dihydroxyphenylglycol3,4-DihydroxyphenylglycolME581431--40.2171.0649
3,5-Diiodo-L-Thyronine3,5-DiiodothyronineME581459--346.8525.9049
3-amino-4-hydroxybenzoate3-Amino-4-hydroxybenzoic acidME581433--45.6176.0338
3-Hydroxyanthranilic acid3-Hydroxyanthranilic acidME581438--91.2154.051
3-Methyl-2-Oxindole3-MethyloxindoleME581454--283.8130.0615
3OH-MBP (Mono-(3-hydroxy-n-butyl) phthalate)-ME581455--288.6239.0915
4-Guanidinobutanoic acid4-Guanidinobutanoic acidME581417--27.6146.092
5'-Deoxyadenosine5'-DeoxyadenosineME581442--123274.0883
9,10-DiHOME9,10-DiHOMEME581489--578.4297.238
9S-HODE9S-HODEME581503--622.2279.2281
AcetaminophenAcetaminophenME581439--99.6152.0704
Adrenic AcidAdrenic acidME581529--709.8333.2781
Alpha- linolenic acid / Gamma-Linolenic acid-ME581515--667.8279.2315
Alpha-Tocotrienolalpha-TocotrienolME581536--748.2425.3475
AndrostenedioneAndrostenedioneME581482--516.6287.1962
Arachidonic AcidArachidonic acidME581519--684305.2439
Arachidonoyl PAF C-16-ME581553--809.4768.6007
AzelateAzelaic acidME581457--315.6211.0939
Benzophenone-3 (Oxybenzone)OxybenzoneME581477--499.8229.0851
Benzyl parabenBenzyl parabenME581478--499.8229.0851
BilirubinBilirubinME581535--732.6585.2703
Bis(2-ethylhexyl)phthalateBis(2-ethylhexyl)phthalateME581531--723391.2841
Bisphenol FBisphenol FME581460--354.6201.0917
C16 Sphingomyelin (d18:1/16:0)-ME581543--785.4703.5746
CaffeineCaffeineME581452--230.4195.0892
Ceramide d18:1/16:0Cer 18:1;O2/16:0ME581541--782.4560.4861
Ceramide d18:1/18:1 (9z)Cer 18:1;O2/18:1(9z)*ME581544--786.6546.5157
ChenodeoxycholateChenodeoxycholic acidME581506--627.6415.2797
CholateCholic acidME581498--592.2431.273
CholesterolCholesterolME581539--778.8369.3478
cis-Vaccenic Acid / Elaidate/ Oleic acid / Petrose...-ME581528--704.4283.263
Coenzyme Q10Coenzyme Q10ME581557--886.8885.677
CorticosteroneCorticosteroneME581472--474347.2209
CortisolCortisolME581464--420.6363.2165
Cortisol 21-acetateCortisol 21-acetateME581476--492.6405.2254
CortisoneCortisoneME581465--423343.1868
CotinineCotinineME581440--108177.1035
cx-MiNP (MCOP) (Mono(2,6-dimethyl-6-carboxyhexyl) ...-ME581475--486.6323.1464
DeoxycholateDeoxycholic acidME581507--627.6415.2797
Deoxycorticosterone acetateDeoxycorticosterone acetateME581500--603355.2186
DesmosterolDesmosterolME581533--726367.332
Didecanoyl-GlycerophosphocholineLPC 12:0ME581525--696.6588.3541
Dihomo-Gamma-Linolenic acidDihomo-gamma-linolenic acidME581526--697.2307.2628
DipalmitoylglycerolDG 16:0_16:0ME581551--806.4551.4975
Dipalmitoyl-phosphatidylcholinePC 16:0/16:0ME581554--810.6734.5701
Dipalmitoyl-PhosphoethanolaminePE 16:0/16:0ME581546--792.6714.506
DocosahexaenoateDocosahexaenoic acidME581520--684329.2503
Docosahexaenoyl PAF C-16-ME581552--808.2792.5917
Docosapentaenoic AcidDocosapentaenoic acidME581527--700.2331.2609
Dodecanoylcarnitine (Lauroylcarnitine)-ME581479--503.4344.2794
EicosapentaenoateEicosapentaenoic acidME581518--673.2285.2162
Eicosapentaenoyl PAF C-16-ME581550--805.2766.5809
EpinephrineEpinephrineME581421--28.8188.0654
Erucatecis-Erucic acidME581538--767.4361.3046
GluconateGluconic acidME581410--22.8179.0521
Glycerol-myristateMG 14:0ME581511--651307.2156
Glyceryl trimyristateTG 14:0/14:0/14:0ME581556--867.6723.6489
GlycochenodeoxycholateGlycochenodeoxycholic acidME581497--591.6432.3062
GlycocholateGlycocholic acidME581484--544.2448.3003
HeptanoateHeptylic acidME581461--391.2135.0755
Heptyl parabenHeptyl 4-hydroxybenzoateME581488--577.2237.1486
HippurateHippuric acidME581443--129.6180.0663
Hyocholic AcidHyocholic acidME581491--580.2431.2758
Hyodeoxycholic acidHyodeoxycholic acidME581499--595.2393.2974
Indole-3-AcetateIndoleacetic acidME581451--220.8176.071
IndoleacetaldehydeIndoleacetaldehydeME581436--80.4160.0766
KynurenateKynurenic acidME581448--150190.0502
LaurateLauric acidME581502--615.6201.1866
L-carnitineCarnitineME581412--25.2162.1133
L-Glutamic acid / O-Acetylserine-ME581411--25.2148.0585
Linoleic acidLinoleic acidME581521--685.8281.2475
L-thyroxine (Levothyroxine), T4-ME581469--453.6777.6931
LysoPC(16:0)LPC 16:0ME581512--656.4496.3404
LysoPC(22:0)LPC 22:0ME581537--753580.4331
LysoPC(24:0)LPC 24:0ME581540--780.6608.4667
LysoPC(26:0)LPC 26:0ME581545--792636.4958
MECPP (Mono-(2-ethyl-5-carboxypentyl) phthalate)Mono-(2-ethyl-5-carboxypentyl) phthalateME581466--438.6331.1109
MEHHP (Mono-2-ethyl-5-hydroxyhexyl phthalate)-ME581471--460.2317.1384
Methyl 4-aminobutyrateMethyl 4-aminobutanoateME581415--26.4118.0867
Methyl galactosideMethyl beta-D-galactosideME581426--29.4217.0709
MethylthioadenosineMethylthioadenosineME581450--190.2298.0993
MHNCH (Cyclohexane-1,2-dicarboxylic mono hydroxyis...-ME581483--537297.1994
MiBP (Mono-isobutyl phthalate)-ME581462--411223.0969
mono-isodecyl phthalateMonoisodecyl phthalateME581504--623.4329.1716
mono-n-butylphthalate (BzBP, DnBP)MonobutylphthalateME581467--439.2223.097
MOP (Mono-n-octyl phthalate) / Mono-(2-ethylhexyl)...-ME581490--578.4301.1406
N-AcetylalanineN-AcetylalanineME581427--35.4132.0676
N-AcetylglucosamineN-AcetylglucosamineME581416--27226.0683
N-Acetyl-S-(3-hydroxypropyl-1-methyl)-L-cysteineN-acetyl-S-(3-hydroxypropyl-1-methyl)-L-cysteineME581449--169.8236.0955
N-alpha-AcetyllysineN(2)-AcetyllysineME581422--28.8189.1259
NaproxenNaproxenME581468--441.6231.1001
O-Acetyl-L-carnitineCAR 2:0ME581418--27.6204.1251
O-Butyryl-L-carnitineCAR 4:0ME581435--75.6232.1539
O-Dodecanoyl-L-CarnitineCAR 12:0ME581480--503.4344.2794
O-Glutaryl-L-CarnitineCAR DC5:0ME581423--28.8276.1449
OH-MiNP (7-OH-(Mono-methyl-octyl) phthalate)-ME581474--484.2331.1486
O-Isovaleryl-L-carnitineCAR 4:0;3MeME581441--119.4246.17
OleamideOleamideME581523--689.4282.2778
Oleoyl-glycerolMG 18:1ME581522--688.8379.2816
Omega-Hydroxydodecanoate12-Hydroxy lauric acidME581481--504239.1617
O-Myristoyl-L-carnitineCAR 14:0ME581486--563.4373.3169
O-Octadecanoyl-L-CarnitineCAR 18:0ME581509--647.4429.3764
O-Octanoyl-L-carnitineCAR 8:0ME581458--318288.2179
O-Palmitoyl-L-carnitineCAR 16:0ME581501--609.6400.3424
OphthalmateOphthalmic acidME581428--35.4294.0969
O-Propionyl-L-carnitineCAR 3:0ME581432--45219.1412
oxo-MiNP (7-Oxo-(Mono-methyl-octyl) phthalate)-ME581473--475.2329.1281
PAF C-16-ME581524--695.4524.3715
PAF C-18 / LysoPC(20:0)-ME581534--727.2552.4014
Palmitoyl-EAPalmitoyl-EAME581516--667.8300.2886
ParaxanthineParaxanthineME581447--163.8181.0727
Phenylacetylglutaminealpha-N-PhenylacetylglutamineME581444--147265.1185
P-OctopamineOctopamineME581424--28.8136.071
POV-PC-ME581517--667.8594.3756
ProgesteroneProgesteroneME581496--591315.23
Propyl parabenPropylparabenME581463--412.2163.0698
PyridoxalPyridoxalME581419--27.6150.0537
Pyroglutamic acidPyroglutamic acidME581445--147130.0504
QuinateQuinic acidME581425--28.8197.0378
R-Budesonide-ME581487--575.4435.2176
RetinoateRetinoic acidME581508--634.2301.2183
RiboflavinRiboflavinME581453--234.6377.1453
SarcosineSarcosineME581414--25.890.0554
S-Budesonide-ME581494--585435.2074
SphinganineSphinganineME581492--582.6302.3091
Sphingomyelin-ME581547--798753.5708
Taurodeoxycholic acidTaurodeoxycholic acidME581505--625.2504.2716
TheobromineTheobromineME581446--147.6181.0727
Thioetheramide-PCThioetheramide PCME581549--803.4735.5735
ThyroxineThyroxineME581470--453.6777.6931
Trans-3-hydroxycotininetrans-3-HydroxycotinineME581434--65.4193.0983
Trans-Cinnamatetrans-Cinnamic acidME581456--311.4149.0597
TrigonellineTrigonellineME581420--27.6138.0512
Trimethylamine-N-OxideTrimethylamine N-oxideME581413--25.276.0764
TryptamineTryptamineME581437--80.4144.0797
Uracil 5-carboxylateUracil-5-carboxylic acidME581429--35.4179.008
Ursodeoxycholic acidUrsodeoxycholic acidME581493--582.6375.2785


Analysis: Reversed phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-Hydroxydecanoic acid10-Hydroxydecanoic acidME581628--288.6187.133
11-beta-hydroxyandrosterone-ME581638--314.4351.2152
12,13-DiHOME12,13-DiHOMEME581678--406.8313.2369
12,13-EpOME / 9,10-EpOME-ME581703--483.6295.2269
13(S)-HODE13S-HODEME581691--458.4295.2271
17beta-dihydroepiandrosterone sulphate-ME581627--286.8371.1917
18:0-18:2 PC (1-stearoyl-2-linoleoyl-sn-glycero-3-...-ME581761--710.4830.5908
18:1-18:1 SM-ME581749--676.2773.5777
18:2 (Cis) PC (1,2-dilinoleoyl-sn-glycero-3-phosph...-ME581750--676.8826.5573
18:2 PE (1,2-dilinoleoyl-sn-glycero-3-phosphoethan...-ME581752--684.6738.5126
1-ArachidonoylglycerolMG 20:4ME581715--525.6377.265
1H,1H,2H,2H-Perfluorooctane sulfonate-ME581663--360.6426.9686
1-Hydroxy-2-Naphthoic acid1-Hydroxy-2-naphthoateME581661--355.8187.0376
1-Linoleoylglycerol_2MG 18:2ME581717--528399.272
1-Oleoyl Lysophosphatidic Acid-ME581712--511.8435.2502
21-Hydroxypregnenolone21-HydroxypregnenoloneME581645--331.2377.2341
2,2',4,4'-tetrahydroxybenzophenone2,2',4,4'-TetrahydroxybenzophenoneME581616--267.6227.037
2,4,6-Trichlorophenol2,4,6-TrichlorophenolME581674--386.4194.9161
2-Hydroxybutyric acid2-Hydroxybutyric acidME581567--42103.0396
2-Undecanone2-UndecanoneME581651--340.2215.1644
3,4-Dihydrox benzoic acid-ME581577--43.2153.0186
3,5,6-Trichloro-2-pyridinol3,5,6-Trichloro-2-pyridinolME581653--341.4195.9097
3-hydroxyanthranilic acid3-Hydroxyanthranilic acidME581568--42198.0405
3-Hydroxybenzoic acid3-Hydroxybenzoic acidME581596--111.6165.0183
3-Hydroxybutyric acid3-Hydroxybutyric acidME581564--25.8103.0401
3-Methoxy-4-Hydroxymandelic acidVanillylmandelic acidME581576--42.6197.0475
3-Methoxytyramine3-MethoxytyramineME581677--394.8194.0818
3-Methyl-2-Oxovaleric acid3-Methyl-2-oxovaleric acidME581586--75129.0552
4-Aminobenzoic acid / Anthranilic acid-ME581600--189.6164.0345
4-Hydroxybenzoic acid4-Hydroxybenzoic acidME581590--78137.0236
4-Hydroxybenzophenone4-HydroxybenzophenoneME581633--298.2197.0601
4-(Methlynitrosamino)-1-(3-pyridyl)-1-butanol4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanolME581558--24.6208.1046
4-methylcatechol4-MethylcatecholME581569--42169.0508
4-Nitrophenol4-NitrophenolME581604--213138.0197
5alpha-androstan-3alpha, 17beta-diol 3-glucosiduro...-ME581669--378.6467.2722
5beta-Pregnane-3alpha,20alpha-diol glucuronide-ME581660--351495.2922
5-Hydroxyindoleacetic acid5-Hydroxyindoleacetic acidME581583--56.4190.0513
6-Carboxyhexanoic acidPimelic acidME581593--94.8159.0659
9,10-DiHOME9,10-DiHOMEME581680--414313.2343
9S-HODE9S-HODEME581692--462295.227
9S-HpODE/ 13S-HpODE-ME581693--463.2311.2215
Adipic acid / 3-Methylglutaric acid-ME581579--49.2145.0503
Adrenic AcidAdrenic acidME581739--607.2331.2629
Alpha- linolenic acid / Gamma-Linolenic acid-ME581724--548.4277.2163
Alpha-Tocotrienolalpha-TocotrienolME581744--651.6451.3267
Androsterone glucuronide / Etiocholanolone glucuro...-ME581642--326.4465.2492
Arachidic acidArachidic acidME581746--668.4311.2943
Arachidonic AcidArachidonic acidME581732--574.8303.2323
Arachidonoyl PAF C-16-ME581759--705812.5727
Azelaic acidAzelaic acidME581613--249.6187.0971
Behenic acidBehenic acidME581756--700.2339.3255
BilirubinBilirubinME581722--545.4583.2548
Bisphenol ABisphenol AME581618--270.6209.0932
Bisphenol FBisphenol FME581625--279245.0809
Bisphenol S4,4'-SulfonyldiphenolME581607--223.2295.0274
Butyl ParabenButylparabenME581656--343.8193.0855
C16 Sphingomyelin (d18:1/16:0)-ME581745--667.8747.5644
Caprylic acidCaprylic acidME581612--249189.1126
Ceramide d18:1/16:0Cer 18:1;O2/16:0ME581763--715.8582.5087
Ceramide d18:1/18:1 (9z)Cer 18:1;O2/18:1(9z)*ME581764--723.6608.5211
Chenodeoxycholic acidChenodeoxycholic acidME581681--415.8437.2901
CholesterolCholesterolME581751--679.8431.3523
Cholesterol SulfateCholesterol sulfateME581734--589.2465.3035
Cholic acidCholic acidME581666--368.4407.2772
Cis-Resveratrolcis-ResveratrolME581623--274.8255.0691
cis-Vaccenic Acid / Elaidate/ Oleic acid / Petrose...-ME581737--600.6281.2478
Corticosterone / Cortexolone-ME581630--290.4391.2105
CortisolCortisolME581617--268.2407.2061
CortisoneCortisoneME581614--261.6405.1904
CortoloneCortoloneME581631--292.8411.2361
cx-MiDP (MCNP) (Mono(2,7-dimethyl-7-carboxyheptyl)...-ME581657--344.4381.1551
cx-MiNP (MCOP) (Mono(2,6-dimethyl-6-carboxyhexyl) ...-ME581643--328.2321.1315
Dehydroepiandrosterone SulfateDehydroepiandrosterone sulfateME581629--289.8367.1579
Deoxycholic acidDeoxycholic acidME581684--426.6391.284
Dibenzyl phosphate (DBZP)-ME581615--265.2277.0662
Dibutyl phosphate (DBUP)-ME581619--271.2209.0933
Didecanoyl-GlycerophosphocholineLPC 12:0ME581711--506.4592.36
Diethylphosphate (DEP)-ME581559--24.6199.0364
Diethylthiophosphate (DETP)-ME581570--42169.0105
Dihomo-Gamma-Linolenic acidDihomo-gamma-linolenic acidME581736--590.4305.2474
Dimethylphosphate (DMP)-ME581561--25.2171.0069
Dipalmitoyl-PhosphoethanolaminePE 16:0/16:0ME581760--708.6690.512
Di-p-cresylphosphateDi-p-cresylphosphateME581632--295.8277.0563
Docosahexaenoic acidDocosahexaenoic acidME581730--573327.2321
Docosahexaenoyl PAF C-16-ME581755--699.6836.5761
Docosapentaenoic AcidDocosapentaenoic acidME581733--585329.2473
Dodecanedioic acidDodecanedioic acidME581649--334.2229.1439
Eicosapentaenoic acidEicosapentaenoic acidME581725--551.4301.2161
Eicosapentaenoyl PAF C-16-ME581757--700.2810.5548
Epipregnanolone sulphate / Epiallopregnanolone sul...-ME581648--333.6397.2099
Erucic acidcis-Erucic acidME581748--672.6337.3099
Estriol 16alpha-(beta-D-glucuronide)-ME581609--229.8463.1945
Estrone sulfateEstrone 3-sulfateME581620--271.8349.1101
Ethyl glucuronideEthyl glucuronideME581562--25.2221.0654
Ethyl ParabenEthylparabenME581624--275.4165.0547
Ethyl sulfate-ME581560--24.6124.9918
Glycochenodeoxycholic acidGlycochenodeoxycholic acidME581665--367.8448.3055
Glycocholic acidGlycocholic acidME581644--330.6464.3002
Glycodeoxycholic AcidGlycodeoxycholic acidME581670--381.6448.3054
Glycolithocholic acidGlycolithocholic acidME581683--421.2432.3175
Glycoursodeoxycholic AcidGlycoursodeoxycholic acidME581640--324.6448.3052
Heptadecanoic acidMargaric acidME581740--611.4269.2477
HexadecanolCetyl alcoholME581741--611.4269.2477
Hippuric acidHippuric acidME581588--75.6178.0509
Homogentisic acidHomogentisic acidME581571--42213.041
Hydroxyphenyllactic acidHydroxyphenyllactic acidME581581--54181.0505
Hyocholic AcidHyocholic acidME581662--360453.2811
Hyodeoxycholic acid / Ursodeoxycholic acid-ME581667--369437.2895
Indole-3-Acetic acidIndoleacetic acidME581606--220.2174.0555
Indole-3-Carboxylic acidIndole-3-carboxylic acidME581605--216.6160.0397
Indole-3-EthanolTryptophanolME581598--182.4206.0811
IndoleacetaldehydeIndoleacetaldehydeME581578--47.4186.0549
Indoxyl SulfateIndoxyl sulfateME581584--56.4212.0022
Itaconic acid / 2-Methylmaleic acid-ME581572--42129.0184
Lauric acidLauric acidME581708--493.2199.1696
Lignoceric AcidLignoceric acidME581765--727.8367.3567
Linoleic acidLinoleic acidME581731--573.6279.2323
Lithocholic acidLithocholic acidME581697--471421.2921
LithocholyltaurineTaurolithocholic acidME581671--383.4510.2809
Lovastatin Hydroxy Acid-ME581682--415.8421.2593
LysoPC (14:0)LPC 14:0ME581687--435512.2982
LysoPC(16:0)LPC 16:0ME581702--480540.3293
LysoPC (17:0)LPC 17:0ME581710--502.2554.3458
LysoPC(18:0)LPC 18:0ME581714--523.2568.3605
LysoPC (18:1)LPC 18:1ME581707--492.6566.345
LysoPC(20:0)LPC 20:0ME581729--564.6596.3918
LysoPC(22:0)LPC 22:0ME581738--603.6624.4298
LysoPC(24:0)LPC 24:0ME581743--639652.4548
LysoPC(26:0)LPC 26:0ME581747--670.8680.4848
LysoPE (16:0)LPE 16:0ME581705--487.2452.277
LysoPE (18:0)LPE 18:0ME581718--531480.308
LysoPE (18:1)LPE 18:1ME581709--499.8478.2923
Malic acidMalic acidME581563--25.2115.0039
Mandelic acid / 3-Hydroxyphenylacetic acid-ME581592--86.4197.0417
MBP (Mono-n-butyl phthalate) / MiBP (Mono-isobutyl...MonobutylphthalateME581639--315.6221.0811
m-Coumaric acidtrans-m-Coumaric acidME581603--211.8209.0449
MCPP (Mono (3-carboxpropyl) phthalate)-ME581601--193.2251.0588
MEHP (Mono-2-ethylhexyl phthalate)Monoethylhexyl phthalic acidME581685--430.2277.1439
MEP (Mono-ethyl phthalate)Monoethyl phthalateME581611--240.6193.0491
Methyl ParabenMethylparabenME581608--226.2151.0384
MiNP (Mono-isononyl phthalate)Monoisononyl phthalateME581688--443.4319.1547
Mono-(2-ethylhexyl) terephthalateMono-(2-ethylhexyl) terephthalateME581698--472.8277.1439
Mono-isodecyl phthalateMonoisodecyl phthalateME581706--490.2305.1751
Myristic acidMyristic acidME581721--543227.201
N-AcetylphenylalanineN-AcetylphenylalanineME581599--183206.0811
N-Acetyl-S-(4-hydroxy-2-buten-1-yl)-L-cysteineN-Acetyl-S-(4-hydroxy-2-buten-1-yl)-cysteineME581573--42232.058
NaproxenNaproxenME581646--331.2229.0861
Nervonic acidNervonic acidME581758--703.2365.341
N-Formyl-L-MethionineN-FormylmethionineME581580--49.8176.0376
N-Palmitoyl TaurineNATaurine 16:0ME581701--477362.2383
OH-MiNP (7-OH-(Mono-methyl-octyl) phthalate)-ME581647--331.2307.155
OleamideOleamideME581720--541.2326.269
Oleoyl-glycerolMG 18:1ME581728--558.6401.2904
Omega-Hydroxydodecanoic acid12-Hydroxy lauric acidME581652--340.2215.1642
O-Octadecanoyl L-CarnitineCAR 18:0ME581699--472.8473.3649
Oxoadipic acidOxoadipic acidME581565--25.8205.0344
Oxoglutaric acid2-Oxoglutaric acidME581566--25.8191.0198
PAF C-16-ME581713--514.8568.3606
PAF C-18-ME581726--556.8596.3915
Palmitic acidPalmitic acidME581735--589.8255.2323
Palmitoleic acidPalmitoleic acidME581727--557.4253.2164
PalmitoylcarnitineCAR 16:0ME581686--433.8444.3313
Palmitoyl-EAPalmitoyl-EAME581716--527.4344.2791
PC (18:2/0:0)LPC 18:2/0:0ME581696--466.2564.3278
p-CresolP-CresolME581594--107.4107.0494
p-Cresol glucuronideP-Cresol glucuronideME581597--152.4283.0815
p-Cresol sulfatep-Cresol sulfateME581595--107.4187.0067
PentachlorophenolPentachlorophenolME581694--464.4262.8393
Perfluorodecanoic acidPerfluorodecanoic acidME581679--411512.9644
Perfluorododecanoic acid-ME581689--452.4612.9599
Perfluoroheptanesulfonic acidPerfluoroheptane sulfonic acidME581668--369.6448.9326
Perfluoroheptanoic acidPerfluoroheptanoic acidME581654--342.6362.9688
Perfluorohexadecanoic acid-ME581719--531812.9394
Perfluorohexanesulphonic acid (PFHxS)-ME581659--347.4398.9353
Perfluorohexanoic acidPerfluorohexanoic acidME581637--313.2312.9725
Perfluorononanoic acidPerfluorononanoic acidME581675--389.4462.9626
Perfluoro-n-pentanoic acidPerfluoropentanoic acidME581621--271.8262.9786
Perfluoro-n-tridecanoic acid-ME581700--473.4662.9548
Perfluorooctanesulfonic acidPerfluorooctanesulfonic acidME581676--391.8498.9311
Perfluorooctanesulfonic acid (PFOS) (branched)-ME581673--385.8498.9287
Perfluorooctanoic acidPerfluorooctanoic acidME581664--366.6412.9661
Phenylacetic acidPhenylacetic acidME581582--54181.0505
Phenylacetylglutaminealpha-N-PhenylacetylglutamineME581589--76.8263.1033
Phenylglyoxylic acidPhenylglyoxylic acidME581574--42177.0197
Phthalic acidPhthalic acidME581591--84.6165.0183
P-Hydroxyphenylacetic acid / 2-Hydroxyphenylacetic...-ME581587--75197.0423
POV-PC-ME581704--485.4638.3602
Pregnenolone SulfatePregnenolone sulfateME581641--324.6395.1898
ProtoporphyrinProtoporphyrinME581723--546561.2445
Salicylic acidSalicylic acidME581610--237.6137.0237
SalsolinolSalsolinolME581672--384206.081
S-Budesonide-ME581655--342.6411.2177
Sebacic acidSebacic acidME581626--282201.1127
S-Hexyl-GlutathioneS-Hexyl-glutathioneME581622--272.4436.1771
Sphinganine-1-phosphate (d18:0)Sphinganine 1-phosphateME581695--465.6380.2551
Sphingomyelin-ME581753--694.8775.594
Sphingosine-1-phosphate (d18:1)Sphingosine 1-phosphateME581690--453.6378.2403
Stearic acidStearic acidME581742--631.8283.2636
Suberic acidSuberic acidME581602--201173.0814
Taurochenodeoxycholic AcidTaurochenodeoxycholic acidME581650--335.4498.2875
Taurocholic acidTaurocholic acidME581635--304.8514.2827
Taurodeoxycholic acidTaurodeoxycholic acidME581658--346.8498.2878
Taurohyodeoxycholic Acid / Tauroursodeoxycholic Ac...Tauroursodeoxycholic acidME581634--299.4498.2855
Thioetheramide-PCThioetheramide PCME581754--697.2779.5621
ThyroxineThyroxineME581636--312775.6775
trans,trans -Muconic acidtrans-trans-Muconic acidME581575--42141.0176
Tricosanoic acidTricosylic acidME581762--714.6353.341
Xanthurenic acidXanthurenic acidME581585--58.8250.0326


Analysis: HILIC POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-Hydroxydecanoic acid10-Hydroxydecanoic acidME581780--59.4189.15072
1-Aminocyclopropanecarboxylic acid1-Aminocyclopropanecarboxylic acidME581937--499.8102.05572
1-ArachidonoylglycerolMG 20:4ME581770--53.4401.2603
1-LinoleoylglycerolMG 18:2ME581769--51.6377.2639
1-Methyladenosine1-MethyladenosineME581953--517.2282.12142
1-Methyl-L-Histidine1-MethylhistidineME581984--739.2170.09302
1-Methylnicotinamide1-Methyl nicotinamideME581955--523.2137.0713
1-Methyluric acid1-Methyluric acidME581840--292.8183.05512
1-Oleoyl Lysophosphatidic acid-ME581824--223.2437.27012
2-Aminoisobutyric acid / Gamma-aminobutyric acid-ME581920--473.4104.07142
2-Aminophenol2-AminophenolME581861--360.6110.06072
2-Aminothiazoline-4-carboxylic acid2-Aminothiazoline-4-carboxylic acidME581924--478.2147.02272
2-Deoxy-D-Glucose2-Deoxy-glucoseME581877--399.6165.07632
2-DeoxyinosineDeoxyinosineME581836--286.2253.09492
2-hydroxychrysene2-HydroxychryseneME581791--72.6245.10052
2-Hydroxypyridine2-HydroxypyridineME581812--120.696.04492
2-O-ethyl PAF C-16-ME581857--345.6510.39042
2-Oxobutanoic acid3-Methyl pyruvic acidME581795--77.4103.03992
2-Phosphoglyceric acid2-Phosphoglyceric acidME581874--394.2187.00072
2-Quinolinecarboxylic acidQuinaldic acidME581793--76.2174.05562
3-(2-Hydroxyphenyl)Propanoic acid3-(2-Hydroxyphenyl)propanoic acidME581773--55.8149.06002
3-Hydroxy-3-Methylglutaryl-Coa3-Hydroxy-3-methylglutaryl-CoAME581985--752.4934.1569
3-Hydroxyanthranilic acid3-Hydroxyanthranilic acidME581805--91.2154.05052
3-hydroxyfluorene3-HydroxyfluoreneME581776--56.4183.07882
3-Nitro-L-TyrosineNitrotyrosineME581855--340.8227.06672
3-Phenoxybenzoic acid3-Phenoxybenzoic acidME581792--72.6215.07122
3-Sulfinoalanine3-Sulfino-alanineME581891--430.2154.01742
4-Acetamidobutanoic acid4-Acetamidobutanoic acidME581806--93.6146.08152
4-Aminobenzoic acid / Anthranilic acid / Methylpic...-ME581782--63138.05542
4-Guanidinobutanoic acid4-Guanidinobutanoic acidME581912--453146.09202
4-Hydroxy-4-(3-pyridyl) butanoic acid-ME581907--451.8182.08232
4-Hydroxybenzophenone4-HydroxybenzophenoneME581789--72181.06162
4-Hydroxy-L-Phenylglycine4-HydroxyphenylglycineME581946--506.4150.05512
4-Imidazoleacetic acidImidazoleacetic acidME581928--487.2127.05012
4-Pyridoxic acid4-Pyridoxic acidME581828--240.6184.06222
5-aminolevulinic acid5-Amino-levulinic acidME581941--504.6132.06542
5'-Deoxyadenosine5'-DeoxyadenosineME581853--340.2252.11102
5-Hydroxyindole-3-Acetic Acid5-Hydroxyindoleacetic acidME581822--178.8214.0473
5-Hydroxylysine5-HydroxylysineME581989--792.6163.10832
5-Hydroxytryptophan5-Hydroxy-tryptophanME581944--505.8203.08922
5-Methylcytosine5-MethylcytosineME581967--535.2108.05692
7-Methylguanine7-MethylguanineME581892--431.4166.07322
AcetaminophenAcetaminophenME581799--83.4152.07152
AdenineAdenineME581901--444.6136.06202
AdenosineAdenosineME581879--402268.10442
AICARAICARME581914--460.8339.06992
AlanineAlanineME581935--49590.05592
AllantoinAllantoinME581863--366159.05212
Allothreonine/L-Threonine/ Homoserine-ME581949--507.6120.06372
Aminoadipic acidAminoadipic acidME581927--483162.07672
Aminocaproic acidAminocaproic acidME581906--451.2136.0758
AMPAMPME581933--494.4348.07092
AnserineAnserineME581991--823.8241.12862
Arachidonoyl PAF C-16-ME581844--307.2768.59112
ArginineArginineME581986--776.4175.11942
AsparagineAsparagineME581960--532.2133.06182
Aspartic AcidAspartic acidME581940--504134.04492
Asymmetrical dimethylarginineDimethylarginineME581982--723203.15102
Beta-Alaninebeta-AlanineME581969--542.490.05552
Beta-alanine methyl ester-ME581902--444.6104.07132
Betaine/L-Valine/Norvaline-ME581890--427.8118.08732
Beta-Nicotinamide Adenine DinucleotideNADME581962--533.4664.11742
BiliverdinBiliverdinME581811--117.6583.25662
BiopterinBiopterinME581869--380.4238.09502
CaffeineCaffeineME581786--68.4195.08902
CarnitineCarnitineME581923--477162.11362
CarnosineCarnosineME581992--843227.11502
CholesterolCholesterolME581768--51369.35302
CholineCholineME581931--492.6104.1079
cis-4-hydroxy-D-prolinecis-4-Hydroxy-D-prolineME581942--505.2132.06552
CiticolineCDP-cholineME581975--625.8489.11552
Citric acidCitric acidME581841--301.8175.02432
CitrullineCitrullineME581970--547.2176.10402
CortisolCortisolME581785--65.4363.21672
CortisoneCortisoneME581777--58.2343.19062
CotinineCotinineME581858--357.6177.10402
CreatineCreatineME581926--481.8132.07772
CreatinineCreatinineME581929--489.6114.06732
Cys-GlyCys-GlyME581993--909179.05002
CystathionineCystathionineME581978--648.6223.07602
Cysteic acidCysteic acidME581896--438.6170.01242
CysteineCysteineME581918--468.6122.02732
CystineCystineME581976--630.6241.03172
Cytidine 2',3'-Cyclic Phosphate2',3' cyclic CMPME581951--513.6306.04932
Cytidine MonophosphateCMPME581968--540.6324.06012
CytosineCytosineME581971--548.4112.05102
DeoxyadenosineDeoxyadenosineME581864--367.2274.0899
Deoxycarnitine3-DehydroxycarnitineME581882--408.6146.11842
Deoxyguanosine-MonophosphatedGMPME581934--494.4348.07132
Diaminopimelic acidDiaminopimelic acidME581981--676.2191.10402
Didecanoyl-GlycerophosphocholineLPC 12:0ME581852--339548.37052
DiethanolamineDiethanolamineME581972--562.2106.08682
Dihydrobiopterin4a-Carbinolamine tetrahydrobiopterinME581878--400.8262.0918
DihydrouracilDihydrouracilME581810--108115.05072
DimethylglycineDimethylglycineME581916--463.2104.07142
Docosahexaenoyl PAF C-16-ME581842--303792.59532
Dodecanedioic acidDodecanedioic acidME581771--53.4231.15972
DopaDOPAME581947--506.4198.07662
Eicosapentaenoyl PAF C-16-ME581843--303.6766.57712
Ethanolamine phosphatePhosphoethanolamineME581958--531142.02732
GalactitolGalactitolME581876--397.2183.08692
Galactosamine / Mannosamine-ME581979--658.2180.08762
Gluconic acidGluconic acidME581875--396179.05372
GlucosamineGlucosamineME581980--670.2162.07702
Glucosaminic acidGlucosaminic acidME581973--563.4178.07232
GlucoseGlucoseME581895--435.6163.05822
GlucuronolactoneGlucuronolactoneME581837--286.2159.02812
Glutamic AcidGlutamic acidME581938--499.8148.06142
GlutamineGlutamineME581954--522147.07742
GlutarylcarnitineCAR DC5:0ME581862--364.2276.14652
Glutathione ReducedGlutathioneME581921--474.6308.09192
GlycineGlycineME581959--531.676.04012
Glycochenodeoxycholic acidGlycochenodeoxycholic acidME581801--86.4450.32292
Glycocholic acidGlycocholic acidME581820--161.4466.31702
Guanidinoacetic acidGuanidoacetic acidME581964--534118.06182
Guanidinosuccinic acidGuanidinosuccinic acidME581963--533.4176.06712
GuanineGuanineME581903--444.6152.05702
GuanosineGuanosineME581872--384.6284.09992
Heptyl parabenHeptyl 4-hydroxybenzoateME581774--55.8237.14752
Hippuric acidHippuric acidME581796--78180.06632
HistamineHistamineME581996--967.2112.08722
HistidineHistidineME581983--736.2156.07782
HistidinolL-HistidinolME581995--957124.08722
HomocysteineHomocysteineME581897--438.6136.04332
Homocysteine ThiolactoneL-Homocysteine thiolactoneME581943--505.2118.03512
HydroxybenzaldehydeHydroxybenzaldehydeME581908--451.8123.04462
HydroxykynurenineHydroxykynurenineME581899--442.2225.08862
HypotaurineHypotaurineME581922--475.8110.02732
HypoxanthineHypoxanthineME581838--286.8137.04682
Indole-3-Acetic acidIndoleacetic acidME581790--72176.07122
InosineInosineME581847--322.2269.08932
Inosine MonophosphateIMPME581886--418.8349.05412
IsoleucineIsoleucineME581870--381.6132.10302
Kynurenic acidKynurenic acidME581821--169.2190.05042
KynurenineKynurenineME581867--375209.09272
LactoseLactoseME581919--471365.1075
LauroylcarnitineCAR 12:0ME581815--139.2344.28002
Leucine/Norleucine-ME581868--375132.10302
LumichromeLumichromeME581783--63.6265.0656
LysineLysineME581988--781.2147.11382
LysoPC(16:0)LPC 16:0ME581856--343.2496.34242
Malic acidMalic acidME581880--402135.02602
MelatoninMelatoninME581784--64.2255.1145
MethionineMethionineME581881--402.6150.05922
Methyl 4-Aminobutyric acid-ME581883--414.6118.08732
MethylthioadenosineMethylthioadenosineME581846--321298.09782
MevalolactoneMevalolactoneME581775--55.8113.06002
Mono (5-carboxy-2-ethylpentyl) phthalate (DEHP)-ME581766--48.6391.28512
Mono-isodecyl phthalateMonoisodecyl phthalateME581767--49.8307.19142
Mono-n-butylphthalate (BzBP, DnBP)MonobutylphthalateME581781--61.8223.09722
N-AcetylalanineN-AcetylalanineME581804--90.6132.06622
N-AcetylasparagineN-AcetylasparagineME581834--276.6175.07192
N-Acetylaspartic acidN-Acetylaspartic acidME581830--243176.05562
N-AcetylcysteineN-AcetylcysteineME581807--96.6146.02742
N-Acetylglucosamine/ N-Acetylgalactosamine/ N-Acet...-ME581860--358.8204.08932
N-Acetylglutamic acidN-Acetylglutamic acidME581825--225190.07132
N-AcetylglycineN-AcetylglycineME581813--125.4118.05052
N-Acety-L-LeucineN-AcetylleucineME581787--68.4174.11082
N-AcetylmethionineN-AcetylmethionineME581794--76.2192.06682
N-Acetylneuraminic acidN-Acetylneuraminic acidME581873--388.8310.11442
N-AcetylphenylalanineN-AcetylphenylalanineME581788--69.6230.0804
N-AcetylprolineN-Acetyl-prolineME581802--87158.08202
N-AcetylputrescineN-AcetylputrescineME581961--532.2131.11822
N-Acetyl-S-(4-hydroxy-2-buten-1-yl)-L-cysteine / N...-ME581797--78234.08122
N-AcetylserineN-AcetylserineME581826--231.6148.06092
N-AcetyltryptophanN-Acetyl-tryptophanME581803--88.2247.10822
N-Alpha-AcetyllysineN(2)-AcetyllysineME581956--524.4189.11852
N-Formyl-L-MethionineN-FormylmethionineME581798--80.4178.05372
NicotinamideNiacinamideME581823--203.4123.05592
Nicotinamide MononucleotideNicotinamide ribotideME581950--512.4317.05632
Nicotinic acidNicotinic acidME581808--106.8124.03982
N-Methyl-D-aspartic acidN-Methyl-D-aspartic acidME581939--499.8148.06142
N-Methylglutamic acidN-Methyl-glutamic acidME581904--448.2162.07562
N,N,N-TrimethyllysineN-6-TrimethyllysineME581990--801189.16012
NormetanephrineNormetanephrineME581948--506.4166.08822
O-AcetylcarnitineCAR 2:0ME581848--324.6204.12422
O-AcetylserineO-AcetylserineME581900--444148.06062
OctanoylcarnitineCAR 8:0ME581819--152.4288.21822
OctopamineOctopamineME581965--534176.0676
OleamideOleamideME581772--54282.28132
Ophthalmic acidOphthalmic acidME581917--466.8290.13562
OrnithineOrnithineME581987--778.2133.09702
O-Succinyl-Homoserineo-SuccinylhomoserineME581913--456220.08322
OxoprolineOxoprolineME581817--141.6130.05072
PAF C-16-ME581854--340.2524.37372
PAF C-18 / Butanoyl-PAF-ME581851--337.2552.40472
PalmitoylcarnitineCAR 16:0ME581814--132400.34412
Palmitoyl-EAPalmitoyl-EAME581778--58.2300.28932
Pantothenic acidPantothenic acidME581809--107.4220.11912
Phenylacetylglutaminealpha-N-PhenylacetylglutamineME581816--141265.11922
PhenylalaninePhenylalanineME581865--369166.08752
PhenylglycinePhenylglycineME581888--421.8152.07162
PhosphocreatinePhosphocreatineME581894--434.4212.04382
PhosphorylcholineCholine phosphateME581974--591206.0557
Pipecolic acidPipecolic acidME581893--431.4130.08692
POV-PC-ME581850--334.2594.37812
Pro-GlyPro-GlyME581957--525.6173.09292
ProlineProlineME581898--441116.07162
PutrescinePutrescineME581997--997.289.10842
Pyroglutamic acidPyroglutamic acidME581818--141.6130.05072
RaffinoseRaffinoseME581932--493.2505.17722
RiboflavinRiboflavinME581832--268.2377.14672
S-AdenosylhomocysteineS-AdenosylhomocysteineME581977--643.2385.13032
S-AdenosylmethionineS-AdenosylmethionineME581994--919.2399.14562
SarcosineSarcosineME581936--49590.05592
Sebacic acidSebacic acidME581779--58.2185.11782
SerineSerineME581966--534106.05082
SerotoninSerotoninME581945--505.8199.0874
S-Hexyl-GlutathioneS-Hexyl-glutathioneME581866--369392.18362
Sorbic acidSorbic acidME581909--451.895.05032
StachyoseStachyoseME581952--516.6667.22992
Succinic acidSuccinic acidME581839--286.8119.03592
Sucrose / Trehalose-ME581915--462365.1092
TaurineTaurineME581905--450126.02282
Taurodeoxycholic acidTaurodeoxycholic acidME581827--239.4500.30522
Theobromine /Theophylline/ Paraxanthine-ME581800--85.8181.07282
Thioetheramide-PCThioetheramide PCME581845--311.4735.58542
Trans-3-hydroxycotininetrans-3-HydroxycotinineME581887--418.8193.09822
trans-4-hrdroxy-L-prolinetrans-4-HydroxyprolineME581925--478.2132.06762
TrigonellineTrigonellineME581889--423.6138.05542
TrimethylamineTrimethylamineME581930--49260.08142
Trimethylamine-N-oxideTrimethylamine N-oxideME581885--415.876.07642
TryptophanTryptophanME581871--382.8205.09832
TryptophanamideTryptophanamideME581910--451.8186.10322
TyrosineTyrosineME581911--451.8182.08232
Ureidopropionic acidUreidopropionic acidME581831--250.8115.05142
Uric acidUric acidME581859--358.2169.03642
UridineUridineME581835--279245.07732
Urocanic acidUrocanic acidME581884--415.2139.05092
XanthineXanthineME581833--274.2153.04142
XanthosineXanthosineME581849--327285.08402
Xanthurenic acidXanthurenic acidME581829--241.8206.04572


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