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Analysis: Reversed Phase POSITIVE (Named metabolites)

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-methylurate1-Methyluric acidME30908669726C163590.09183.052476
2-acetylpyrrolidine2-AcetylpyrrolidineME309087550747--114.091476
2-deoxyglucose2-Deoxy-glucoseME309088108223C00586-165.076176
2-hydroxy-3-methylbutyrate2-Hydroxy-3-methylbutyric acidME309089853180-0.09119.068976
2-piperidinone2-PiperidinoneME30909012665-0.05100.073976
3-hydroxyphenyl-valerate3-Hydroxyphenyl valeric acidME30909110559720-0.1195.100576
3-indolepropionate3-Indolepropionic acidME3090923744-0.08190.086176
5-hydroxymethyluracil5-HydroxymethyluracilME30909378168C03088-143.037376
5'-methylthioadenosine5'-MethylthioadenosineME309094439176C001700.13298.097076
acetaminophenAcetaminophenME3090951983-0.08152.071876
adipateAdipic acidME309096196C061040.06147.063176
Ala-LeuAla-LeuME309097259583-0.04203.140176
alanineAlanineME3090985950C000410.190.055376
alpha-tocopherolalpha-TocopherolME30909914985C02477-431.388176
aminobutyrateAminobutyric acidME309100--0.01104.072076
aspartate-13C4Aspartic acidME309101--0.11138.053476
Asp-LeuAsp-LeuME309102--0.06247.127976
azelaateAzelaic acidME3091032266C082610.09189.112176
benzylbutylphthalateBenzyl butyl phthalateME3091042347C142110.06313.145276
bilirubinBilirubinME3091055280352C004860.1713585.270509
biliverdinBiliverdinME3091065280353C005000.2583.255976
bis(2-ethylhexyl)phthalateBis(2-ethylhexyl)phthalateME3091078343C036900.03391.286576
caffeineCaffeineME3091082519C074810.08195.091476
Car(10:1)CAR 10:1ME309109--0.077314.233776
Car(11:0)CAR 11:0ME309110--0.073330.263976
Car(12:0)CAR 12:0ME309111168381--344.279476
Car(12:1)CAR 12:1ME30911253481671-0.112342.264176
Car(14:2)CAR 14:2ME30911353481681--368.271976
Car(16:1)CAR 16:1ME309114--0.08398.325776
Car(16:2)CAR 16:2ME309115--0.14396.302876
Car(16:3)CAR 16:3ME309116---394.301776
Car(18:0)CAR 18:0ME3091176426855-0.08428.373776
Car(18:1)CAR 18:1ME30911853477789-0.07426.359276
Car(18:2)CAR 18:2ME3091196450015-0.06424.349976
Car(4:0)CAR 4:0ME309120-C02862-232.154376
Car(4:0,3-CH3)CAR 4:0;3MeME3091216426901-0.0706246.170501
Car(5:0)CAR 5:0ME30912253481619-0.06246.170476
Car(8:0)CAR 8:0ME30912311953814C02838-288.219476
Car(9:0)@7.27CAR 9:0ME30912453481660--302.232976
Car(9:0)@7.41CAR 9:0ME30912553481660-0.1136302.232843
carnitineCarnitineME3091262724480C003180.01162.113076
cholateCholic acidME309127---409.274576
cholesterolCholesterolME309128-C001870.02369.352076
cholineCholineME309129305C001140.048104.107376
cortisolCortisolME3091305754C007350.054363.216276
cortisone@7.57CortisoneME309131222786C007620.055361.202276
cortisone@7.71CortisoneME309132222786C007620.1827361.219909
creatineCreatineME309133586C003000.02132.077076
deoxycholateDeoxycholic acidME309134222528C044830.12393.299476
deoxyguanosineDeoxyguanosineME309135187790C00330-268.103676
DG(32:0)DG 32:0ME309136---569.514476
DG(32:1)DG 32:1ME309137---567.498776
DG(34:1)DG 34:1ME309138---595.531176
DG(34:2)DG 34:2ME309139---593.514876
DG(36:2)>DG(18:1_18:1_0:0)DG 18:1_18:1ME309140--0.13621.546376
DG(36:3)DG 36:3ME309141---619.530076
diethylphthalate@8.27Diethyl phthalateME309142---223.120076
diethylphthalate@8.51Diethyl phthalateME3091436781-0.2789223.095343
dUMPdUMPME30914465063C00365-309.048476
edetateEdetic acidME3091456049C002840.04293.088076
epibrassinolide24-epi-BrassinolideME309146--0.06481.352576
FA(12:0-NH2)Aminododecanoic acidME309147--0.064216.195976
FA(18:1)Octadecenoic acidME309148-C00712-283.282176
FA(18:2)Octadecadienoic acidME309149-C015950.01281.250276
FA(8:0, 2-NH2)2-Aminocaprylic acidME30915069522-0.05160.132076
gamma-glutamylisoleucinegamma-GlutamylisoleucineME309151151023--261.132776
gamma-glutamylleucinegamma-GlutamylleucineME309152151023-0.06261.144276
gamma-glutamylmethioninegamma-GlutamylmethionineME30915313894652-0.05279.100676
gamma-glutamyltyrosinegamma-GlutamyltyrosineME30915494340-0.08311.128676
gibberellic acidGibberellin A3ME309155--0.1347.150476
glucoseGlucoseME3091565793C00031-181.071476
Glu-PheGlu-PheME309157111299-0.06295.129176
glutamineGlutamineME3091585961C000640.02147.076576
glycochenodeoxycholateGlycochenodeoxycholic acidME30915912544C05462-450.322176
glycocholateGlycocholic acidME30916010140C019210.06466.316576
hippurateHippuric acidME309161464C015860.05180.065876
hypoxanthineHypoxanthineME309162790C002620.03137.045976
Ile-ProIle-ProME309163342734-0.05229.154776
Ile-ValIle-ValME309164435949-0.04231.171176
indole-3-lactateIndolelactic acidME309165-C020430.07206.081776
indole-3-methyl acetateIndole-3-methyl acetateME30916674706-0.025190.085876
indoleacetateIndoleacetic acidME309167802C009540.08176.070876
inosineInosineME3091686021C002940.06269.088676
kynurenineKynurenineME309169161166C003280.05209.093876
lenticinLenticinME309170442106C092130.08247.144576
leucineLeucineME3091716106C00123-132.099076
Leu-IleLeu-IleME3091727010533-0.05245.186776
lysineLysineME3091735962C000470.01147.113776
mesobilirubinogenMesobilirubinogenME3091748085C057900.088593.332976
methionineMethionineME3091756137C00073-150.058676
MG(16:0_0:0_0:0)MG 16:0ME309176--0.02331.285276
MG(18:1_0:0_0:0)MG 18:1ME309177--0.01357.300976
monoethylhexyl phthalateMonoethylhexyl phthalic acidME30917820393C033430.01279.160676
N2,N2-dimethylguanosineN2,N2-DimethylguanosineME30917992919-0.08312.131876
N-acetylserineN-AcetylserineME30918065249-0.24148.056976
niacinamideNiacinamideME309181936C001530.08123.055276
N-lauroylglycineNA-Gly 12:0ME309182346152-0.07258.209076
N-undecanoylglycineNA-Gly 11:0ME309183454092-0.068244.191276
oleamideOleamideME3091845283387C196700.04282.279676
pantothenatePantothenic acidME3091856613C008640.05220.121576
PC(14:0)>PC(14:0_0:0)LPC 14:0ME309186460604C042300.14468.312976
PC(15:0)>PC(15:0_0:0)LPC 15:0ME309187-C042300.23482.336776
PC(16:0)>PC(16:0_0:0)LPC 16:0ME309188-C042300.08496.340976
PC(16:1)>PC(16:1_0:0)LPC 16:1ME309189-C042300.09494.325676
PC(17:0)>PC(17:0_0:0)LPC 17:0ME309190-C042300.07510.356276
PC(18:1)>PC(18:1_0:0)@11.11LPC 18:1ME309192---522.356309
PC(18:1)>PC(18:1_0:0)@11.21LPC 18:1ME309191--0.08522.356076
PC(18:2)>PC(18:2_0:0)LPC 18:2ME309193-C042300.08520.340776
PC(20:0)>PC(20:0_0:0)LPC 20:0ME309194-C042300.09552.403376
PC(20:3)>PC(20:3_0:0)@11.13LPC 20:3ME309198-C04230-546.356043
PC(20:3)>PC(20:3_0:0)@11.38LPC 20:3ME309197-C04230-546.354076
PC(20:3)>PC(20:3_0:0)@11.46LPC 20:3ME309195-C042300.02546.354576
PC(20:3)>PC(20:3_0:0)@11.60LPC 20:3ME309196-C042300.1565546.355243
PC(20:4)>PC(20:4_0:0)LPC 20:4ME309199-C042300.07544.341376
PC(28:0)PC 28:0ME309200--0.13678.504076
PC(30:0)PC 30:0ME309201--0.17706.539376
PC(32:0)PC 32:0ME309202--0.13734.571276
PC(32:1)PC 32:1ME309203--0.1052732.555209
PC(32:2)PC 32:2ME309204--0.0998730.539376
PC(33:2)PC 33:2ME309205--0.1744.553976
PC(34:1)PC 34:1ME309206--0.13760.586876
PC(34:2)PC 34:2ME309207--0.14758.571176
PC(34:3)PC 34:3ME309208---756.555276
PC(35:2)PC 35:2ME309209--0.1772.585676
PC(36:2)PC 36:2ME3092106441487C001570.17786.602476
PC(36:3)PC 36:3ME309211--0.09784.586676
PC(36:4)@13.08PC 36:4ME309212--0.09782.571076
PC(36:4)@13.26PC 36:4ME309213--0.2655782.570576
PC(38:6)PC 38:6ME309214--0.08806.571176
PC(40:6)PC 40:6ME309215--0.1834.601976
PC(40:8)PC 40:8ME309216--0.1830.568276
PE(18:0)>PE(18:0_0:0)LPE 18:0ME3092179547068--482.326876
phenylalaninePhenylalanineME3092186140C000790.0281166.072109
Phe-PhePhe-PheME309219--0.1313.155876
Phe-TrpPhe-TrpME309220--0.08352.166276
picolinatePicolinic acidME3092211018C10164-124.044976
pipecolatePipecolic acidME309222439227C004080.01130.086476
piperinePiperineME309223638024C038820.08286.146976
prolineProlineME309224145742C001480.01116.070976
Pro-PhePro-PheME309225--0.05263.147176
pyridoxaminePyridoxamineME3092261052C00534-169.095076
pyroglutamatePyroglutamic acidME3092277405C01879-130.049476
S-allylcysteineS-AllylcysteineME30922898280C167590.09162.058276
sebacateSebacic acidME3092295192C082770.1203.127176
Ser-LeuSer-LeuME309230--0.07219.123076
serotoninSerotoninME3092315202C007800.27177.102576
SM(d32:1)SM 32:1;O2ME30923211433862-0.1675.545276
SM(d32:2)SM 32:2;O2ME309233--0.09673.528676
SM(d34:2)SM 34:2;O2ME309234--0.09701.561176
SM(d35:1)@13.16SM 35:1;O2ME309235--0.02717.589176
SM(d35:1)@13.25SM 35:1;O2ME309236--0.1147717.590209
SM(d36:1)SM 36:1;O2ME3092375283588-0.12731.607476
SM(d36:2)SM 36:2;O2ME3092386443882-0.1729.592176
SM(d36:3)SM 36:3;O2ME309239--0.11727.573876
SM(d38:1)SM 38:1;O2ME30924044260124-0.16759.638576
SM(d40:1)SM 40:1;O2ME309241--0.18787.670376
SM(d40:2)SM 40:2;O2ME309242--0.16785.653576
SM(d42:2)SM 42:2;O2ME309243--0.18813.686276
sn-glycero-3-phosphocholinesn-Glycero-3-phosphocholineME309244657272C00670-258.111276
sphinganine (C16)C16 SphinganineME309245--0.069274.274276
sphinganine (C18)SphinganineME30924691486C008360.185302.305576
sphingosine-1P (C18)Sphingosine 1-phosphateME309248-C061240.08380.258376
sphingosine (C18)SphingosineME3092475353955C003190.03300.289776
suberateSuberic acidME30924910457C082780.056175.096176
theobromineTheobromineME3092505429C074800.0723181.072709
theophyllineTheophyllineME3092512153C07130-181.072476
thyroxineThyroxineME3092525819C018290.11777.692976
trans-cyclohexane-1,2-dioltrans-Cyclohexane-1,2-diolME30925392886-0.04117.092076
tryptophanTryptophanME3092546305C000780.06205.097776
tryptophan-15N2TryptophanME309255--0.12207.093976
tyrosineTyrosineME3092566057C00082-182.067676
uracilUracilME3092571174C00106-113.030776
urateUric acidME3092581175C003660.02169.036576
uridineUridineME3092596029C002990.01245.067776
urobilinL-UrobilinME3092605280818C057930.078595.347176
urobilinogenD-UrobilinogenME309261440784C057910.086591.318076
ursodeoxycholateUrsodeoxycholic acidME30926231401C078800.13393.311476
valineValineME3092636287C00183-118.086576


Analysis: Reversed Phase NEGATIVE (Named metabolites)

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1,3-dimethylurate1,3-Dimethyluric acidME309264---195.054224
1-methylxanthine1-MethylxanthineME309265--0.05165.041624
2-hydroxy-3-methylbutyrate2-Hydroxy-3-methylbutyric acidME309266853180--117.054924
2-hydroxybutyrate2-Hydroxybutyric acidME309267440864C059840.29103.040124
3,4-dihydroxybenzoateProtocatechuic acidME30926872C002300.02153.018424
3-hydroxybutyrate3-Hydroxybutyric acidME3092694324C01089-103.036724
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME309270440877C03465-129.055624
3-methylxanthine3-MethylxanthineME30927170639C163570.11165.045524
alpha-muricholatealpha-Muricholic acidME3092725283852-0.08407.279457
alpha-N-phenylacetylglutaminealpha-N-PhenylacetylglutamineME30927392258C041480.05263.103191
alpha-tocopherolalpha-TocopherolME30927414985C024770.11429.373024
androsterone sulfate5alpha-Androstane-3alpha-ol-17-one sulfateME309275159663--369.174524
anthranilic acid-15N2-Aminobenzoic acidME309276---137.037124
aspartateAspartic acidME3092775960C000490.1132.030724
aspirinAspirinME3092782244C014050.14179.034524
beta-muricholatebeta-Muricholic acidME309279--0.11407.279091
chenodeoxycholateChenodeoxycholic acidME30928010133C025280.09391.284524
cholateCholic acidME309281221493C006950.07407.280224
citrateCitric acidME309282311C001580.11191.019324
dehydroepiandrosterone sulfateDehydroepiandrosterone sulfateME30928312594C045550.06367.157891
deoxycholateDeoxycholic acidME309284222528C044830.03391.285324
edetateEdetic acidME3092856049C00284-291.089524
epibrassinolide+HCOOH24-epi-BrassinolideME309286---525.343491
FA(10:0-COOH)Sebacic acidME3092875192C082770.09201.113424
FA(10:0-OH)Hydroxydecanoic acidME309288--0.07187.133924
FA(11:0-COOH)Dodecanedioic acidME309289--0.04215.129124
FA(12:0)Lauric acidME3092903893C026790.06199.170324
FA(12:0-OH)Hydroxydodecanoic acidME309291--0.06215.165024
FA(12:1)Dodecenoic acidME309292---197.154524
FA(12:2)Dodecadienoic acidME309293--0.05195.138891
FA(14:0)Myristic acidME309294-C064240.03227.201724
FA(14:0-OH)@10.53Hydroxytetradecanoic acidME309295--0.05243.196224
FA(14:0-OH)@10.73Hydroxytetradecanoic acidME309296--0.25243.196424
FA(14:1)Tetradecenoic acidME309297-C083220.09225.185724
FA(14:2)Tetradecadienoic acidME3092985312409-0.06223.170224
FA(15:0)Pentadecylic acidME30929913849C165370.02241.217024
FA(16:0)Palmitic acidME309300--0.03255.232357
FA(16:0-COOH)Heptadecanedioic acidME30930110466C18218-285.207024
FA(16:0-OH)Hydroxyhexadecanoic acidME309302---271.227791
FA(16:1)Hexadecenoic acidME309303-C083620.03253.217724
FA(17:0)Margaric acidME309304---269.248091
FA(18:0)Stearic acidME309305-C015300.01283.263624
FA(18:1)Octadecenoic acidME309306-C007120.02281.249124
FA(18:2)Octadecadienoic acidME309307-C015950.03279.233424
FA(18:3)Octadecatrienoic acidME309308-C064260.03277.217724
FA(18:4)Octadecatetraenoic acidME3093095312508C163000.03275.201324
FA(19:1)Nonadecenoic acidME3093105312513-0.09295.261424
FA(20:1)Eicosenoic acidME309311--0.01309.279824
FA(20:2)Eicosadienoic acidME309312--0.02307.264324
FA(20:3)Eicosatrienoic acidME309313-C165220.02305.249024
FA(20:4)Arachidonic acidME309314--0.02303.233424
FA(22:0)Behenic acidME309315-C082810.01339.326524
FA(22:1)Docosenoic acidME3093165281116C083160.06337.310724
FA(22:3)Docosatrienoic acidME309317--0.04333.284324
FA(22:4)Docosatetraenoic acidME309318--0.02331.264324
FA(22:6(4Z,7Z,10Z,16Z,19Z))DHAME3093193144C064290.02327.233424
FA(23:0)Tricosylic acidME309320--0.07353.341991
FA(24:0)@13.16Lignoceric acidME309321-C08320-367.357557
FA(24:0)@13.61Lignoceric acidME309322-C083200.11367.357524
FA(24:1)Tetracosenoic acidME309323-C083230.02365.341924
FA(26:0)Cerotic acidME309324--0.01395.388924
FA(8:0-COOH)Azelaic acidME30932510457C08278-173.081324
FA(8:0-OH)Hydroxyoctanoic acidME309326--0.07159.102524
FA(9:0-COOH)Azelaic acidME3093272266C082610.05187.097991
gamma-glutamylisoleucinegamma-GlutamylisoleucineME30932822885096-0.05259.129024
gamma-glutamylleucinegamma-GlutamylleucineME309329151023-0.05259.129524
gibberellic acidGibberellin A3ME309330--0.05345.134624
glutamateGlutamic acidME30933133032C000250.05146.046424
glutamineGlutamineME3093325961C000640.04145.061924
glutarateGlutaric acidME309333743C00489-131.035724
glycochenodeoxycholateGlycochenodeoxycholic acidME30933412544C054620.01448.307424
glycocholateGlycocholic acidME30933510140C019210.04464.302124
glycodeoxycholateGlycodeoxycholic acidME3093363035026-0.03448.307224
glycohyodeoxycholateGlycohyodeoxycholic acidME309337114611-0.18448.305824
glycoursodeoxycholateGlycoursodeoxycholic acidME30933812310288-0.05448.305691
hippurateHippuric acidME309339464C015860.04178.050524
histidineHistidineME3093406274C001350.02154.062324
hydroxyphenyllactic acidHydroxyphenyllactic acidME3093419378C036720.07181.047724
hyodeoxycholateHyodeoxycholic acidME3093425283820-0.15391.284474
indole lactateIndolelactic acidME309343--0.07204.061024
ketoleucineKetoleucineME30934470C002330.09129.055424
lactateLactic acidME309345107689C00186-89.024824
lithocholate@10.88Lithocholic acidME3093479903C03990-375.289024
lithocholate@11.05Lithocholic acidME3093469903C03990-375.289424
lithocholate glycine conjugateGlycolithocholic acidME309348115245C15557-432.313624
methyl-3-hydroxybenzoateMethyl 3-hydroxybenzoateME309349---151.040124
m-hydroxybenzoic acid3-Hydroxybenzoic acidME309350338C008050.18137.023724
N-acetylleucineN-AcetylleucineME30935170912C02710-172.099324
N-acetylphenylalanineN-AcetylphenylalanineME30935274839C035190.05206.079224
pantothenatePantothenic acidME3093536613C008640.1218.107624
phenylacetatePhenyl acetateME309354999C07086-135.045224
phenylalaninePhenylalanineME3093556140C000790.02164.071024
phenyllactatePhenyllactic acidME309356444718C014790.11165.041457
retinoateRetinoic acidME309357---299.202024
rosmarinateRosmarinic acidME3093585281792C01850-359.079624
serineSerineME3093595951C000650.02104.035524
sphingosine-1P (C18)Sphingosine 1-phosphateME309360-C061240.01378.241624
succinateSuccinic acidME3093611110C000420.16117.014124
taurineTaurineME3093621123C002450.03124.007724
tauro-alpha-muricholateTauro-alpha-muricholic acidME309363168408--514.283857
tauro-alpha-muricholate + tauro-beta-muricholiateTauromuricholic acidME309364--0.14514.283924
tauro-beta-muricholateTauro-beta-muricholic acidME30936521124703--514.283791
taurocholateTaurocholic acidME3093666675C051220.2514.284091
taurodeoxycholateTaurodeoxycholic acidME3093672733768C054630.08498.289824
taurohyocoholateTaurohyocholic acidME309368--0.1514.283557
taurohyodeoxycholateTaurohyodeoxycholic acidME309369119046--498.288791
threonineThreonineME3093706288C001880.03118.051024
tryptophanTryptophanME3093716305C000780.05203.082624
tryptophan-15N2TryptophanME309372--0.05205.078624
tyrosineTyrosineME3093736057C000820.09180.057524
urateUric acidME3093741175C003660.24167.021524
uridineUridineME3093756029C002990.05243.056424
xanthosineXanthosineME30937664959C017620.03283.076324


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