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Analysis: MS positive ion mode/C18

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-hydroxy-8E-Decene-2,4,6-triynoicacid-ME6501309543623-8.9617195-
12-amino-dodecanoicacid12-Aminododecanoic acidME6501316102805-6.938151-
1,2-di-(9Z,12Z-heptadecadienoyl)-3-octadecanoyl-sn...TG 17:2_17:2_18:0ME6501289544082-14.143447-
12-oxo-10Z-dodecenoicacid12-Oxo-10Z-dodecenoic acidME6501325312890-9.341574-
12-oxo-9-octadecynoicacid12-Oxo-9-octadecynoic acidME650133349300-11.420159-
13,14-dihydro-15-keto-PGF2alpha13,14-Dihydro-15-keto-PGF2alphaME6501341427-11.993217-
13,14-dihydro-19(R)-hydroxyPGE113,14-Dihydro-19R-hydroxy-PGE1ME65013516061097-11.772976-
13E,17-octadecadienoicacid13E,17-Octadecadienoic acidME6501365312454-11.929294-
13E,17-octadecadienoicacid+12.11255913E,17-Octadecadienoic acidME6501375312454-12.112559-
13E,17-octadecadienoicacid+12.35162613E,17-Octadecadienoic acidME6501385312454-12.351626-
1,3-Propanediamine1,3-DiaminopropaneME650129428C009863.2364323-
13S-hydroxy-9E,11Z-octadecadienoicacid-ME650139--11.615695-
16,16-dimethyl-PGF2beta16,16-Dimethyl-PGF2betaME6501405283082-0.89043796-
16,16-dimethyl-PGF2beta+11.42901416,16-Dimethyl-PGF2betaME6501415283082-11.429014-
16beta-Hydroxystanozolol16beta-HydroxystanozololME65014214299609-13.050006-
1a,1b-dihomo-15-deoxy-delta-12,14-PGD21a,1b-Dihomo-15-deoxy-delta-12,14-PGD2ME65014316061094-14.223085-
1a,1b-dihomo-15-deoxy-delta-12,14-PGD2+14.237611a,1b-Dihomo-15-deoxy-delta-12,14-PGD2ME65014416061094-14.23761-
1alpha,25-dihydroxy-11beta-methoxyvitaminD3/1alpha...-ME6501459547491-14.616285-
1alpha,25-dihydroxy-26,27-dimethyl-24a-homo-22-oxa...-ME650146--13.351564-
1alpha,25-dihydroxy-26,27-dimethyl-24a-homo-22-oxa...-ME650147--13.434656-
1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin...-ME6501489547612-13.134942-
1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin...-ME650149--13.128956-
1alpha-hydroxy-22-(3-hydroxyphenyl)-23,24,25,26,27...-ME6501509547458-9.938548-
1-Aminocyclopropane-1-carboxylicacid1-Aminocyclopropanecarboxylic acidME650151535C012340.6364213-
1-Aminocyclopropane-1-carboxylicacid+1.22663281-Aminocyclopropanecarboxylic acidME650152535C012341.2266328-
1beta,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin...-ME6501539547582-14.536929-
1-dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glyc...TG 12:0_16:0_18:0ME650154656780-14.141351-
1-eicosanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl...DG 20:0_20:5ME6501559543842-0.8419908-
1-heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)...PG 17:0_20:4(5Z,8Z,11Z,14Z)ME6501565283514-12.413331-
1-hexadecanoyl-sn-glycerolMG 16:0/0:0/0:0ME6501573084463-13.604633-
1-Hexadecylamine1-HexadecylamineME6501588926-8.261727-
1-Hexadecylamine+10.3302981-HexadecylamineME6501598926-10.330298-
1-Hydroxytetrahydrocannabinol1-HydroxytetrahydrocannabinolME650160644022-12.186898-
1-L-Leucyl-L-ProlineLeu-ProME650161--3.0453415-
1-Methyladenosine1-MethyladenosineME65016227476C024941.2477483-
1-Methyladenosine+1.76618441-MethyladenosineME65016327476C024941.7661844-
1-Methylguanine1-MethylguanineME65016470315C041522.0126975-
1-Methylguanosine1-MethylguanosineME65016596373C045453.0844936-
1-Methylinosine1-MethylinosineME65016665095-3.1268587-
1-nonadecanoyl-2-(10Z,13Z,16Z-docosatrienoyl)-sn-g...-ME6501679543877-0.8392469-
1-octadecanoyl-rac-glycerolMG 18:0ME650168--14.659957-
1-Pyrrolidinepropanol,a-(4-hydroxycyclohexyl)-a-ph...-ME650169--9.389849-
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoicacid(1S,2S)-3-Oxo-2-pentyl-cyclopentanebutanoic acidME650115--11.874939-
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoicacid+13...(1S,2S)-3-Oxo-2-pentyl-cyclopentanebutanoic acidME650116--13.396578-
22:1CholesterylesterCE 22:1ME65017516219158-0.83374816-
2,3-Dioxogulonicacid-ME650170--1.2335066-
(23R,25R)-25-hydroxyvitaminD326,23-lactone/(23R,25...-ME6501179547361-11.234188-
2,4,6,8,10-dodecapentaenal2,4,6,8,10-DodecapentaenalME6501715283362-1.0475969-
2,4,6,8,10-dodecapentaenal+1.2276182,4,6,8,10-DodecapentaenalME6501725283362-1.227618-
2,4-DICHLOROPHENOXYACETICACID2,4-Dichlorophenoxyacetic acidME65017318790815-0.77671474-
2,4-octadienal(E,E)-2,4-OctadienalME6501745283329-3.236602-
(24S)-1alpha,24,25-trihydroxy-22-oxavitaminD3/(24S...-ME6501189547318-13.649206-
(24S)-1alpha,24-dihydroxy-22-oxavitaminD3/(24S)-1a...-ME6501199547313-14.137167-
2-Amino-2-methyl-1-propanol-ME650176--3.106027-
2-Amino-2-methyl-1-propanol+3.3926477-ME650177--3.3926477-
2-Amino-3-methyl-1-butanol-ME650178--0.902038-
2-Amino-3-methyl-1-butanol+1.045414-ME650179--1.045414-
2-Aminopropanol2-AminopropanolME650180--0.9494716-
2-amino-tetradecanoicacid2-Aminotetradecanoic acidME650181252477-10.124633-
2-Butanone,4-[6-(sulfooxy)-2-naphthalenyl]--ME650182--1.2680662-
(2-Chlorophenyl)diphenylmethane(2-Chlorophenyl)diphenylmethaneME65012014617879-8.364346-
2-decylenicacid2-Decenoic acidME6501835282724-13.437946-
2-Deoxyglucose2-Deoxy-glucoseME65018445038823C005860.9947986-
2-Furoicacid2-Furoic acidME6501856919C015461.2227463-
2-Heptenedioicacid,4-oxo--ME650186--0.91785145-
2-Hydroxyadipicacid2-Hydroxyadipic acidME650187193530C023600.65954983-
2-Hydroxyadipicacid+0.90719342-Hydroxyadipic acidME650188193530C023600.9071934-
2-Hydroxyfelbamate2-HydroxyfelbamateME65018910400039C165821.0374277-
2-ISOPROPYL-3-METHOXYCINNAMICACID2-Isopropyl-3-methoxycinnamic acidME650190--8.975729-
2-ISOPROPYL-3-METHOXYCINNAMICACID+11.3056412-Isopropyl-3-methoxycinnamic acidME650191--11.305641-
2-KetoglutaricAcid2-Oxoglutaric acidME65019251C000261.2352289-
2-METHOXYRESORCINOL2-MethoxyresorcinolME65019366606-3.787619-
2-Methylbutyrylglycine2-MethylbutyrylglycineME650194193872-3.0071375-
2-Methylbutyrylglycine+0.90579212-MethylbutyrylglycineME650195193872-0.9057921-
2-Methylbutyrylglycine+3.95811582-MethylbutyrylglycineME650196193872-3.9581158-
2-methylene-4-oxo-pentanedioicacid2-Methylene-4-oxopentanedioic acidME650197440813C060351.2540514-
2-Methylindoline2-MethylindolineME65019823305-1.2431189-
2-Oxovalericacid-ME650199--0.908238-
2-Oxovalericacid+1.0467923-ME650200--1.0467923-
2-Pyrrolidinone2-PyrrolidinoneME65020112025C111181.2495733-
2-Pyrrolidinone+1.64045462-PyrrolidinoneME65020312025C111181.6404546-
2-Pyrrolidinone,1-ethyl-4-[2-[(2-hydroxyethyl)amin...-ME650202--13.393873-
2-Pyrrolidinone+2.50811312-PyrrolidinoneME65020412025C111182.5081131-
2-Pyrrolidinone+2.89327982-PyrrolidinoneME65020512025C111182.8932798-
2-Pyrrolidinone+2.95439962-PyrrolidinoneME65020612025C111182.9543996-
2R-aminohexadecanoicacid2R-Aminohexadecanoic acidME6502075312966-13.632786-
3-(2,5-dimethoxyphenyl)propanoicacid3-(2,5-Dimethoxyphenyl)propanoicacidME65020866343-6.348711-
3,3,45-Tetrahydroxystilbene-ME650211--1.221903-
3-(3-Indolyl)-2-oxopropanoicacidIndolepyruvateME650209803C003311.7872112-
3,4-dihydroxymandelate3,4-Dihydroxymandelic acidME65021285782C055800.78475523-
3,5-dichlorosalicylicacid3,5-DichlorosalicylicacidME6502139445-0.7766816-
3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-chola...3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic acidME6502145284027-5.670159-
3alpha,7alpha,12alpha-Trihydroxy-24-methyl-5beta-c...3alpha,7alpha,12alpha-Trihydroxy-24-methyl-5beta-cholest-23-en-26-oic acidME6502155284297-12.349149-
3-Amino-2-piperidone3-Amino-2-piperidoneME6502165200225-3.235978-
3-Aminopropanal3-AminopropionaldehydeME65021775C022290.8584322-
3-(a-Naphthoxy)lacticacidglucuronide-ME650210--0.896849-
3-DeoxyvitaminD33-Deoxyvitamin D3ME65021824779628-14.141317-
3E,5E-tridecadienoicacid3E,5E-Tridecadienoic acidME6502195312396-8.258902-
3-Hydroxycapricacid10-Hydroxydecanoic acidME650220--4.474115-
3-Hydroxycapricacid+4.51798110-Hydroxydecanoic acidME650221--4.517981-
3-Hydroxycapricacid+5.36205410-Hydroxydecanoic acidME650222--5.362054-
3'-Hydroxytrimethoprim-ME650223--7.435033-
3-ketopalmiticacid3-Ketopalmitic acidME6502245282997-11.097533-
3-Methylamino-1,2-propandiol-ME650225--9.930811-
3-methyl-tetradecanedioicacid3-Methyl-tetradecanedioic acidME6502269543661-11.875072-
3-O-Methyldobutamine-ME650227--9.594712-
3-O-Methyldobutamine+9.681883-ME650228--9.681883-
3-O-Methyl-L-DOPA-ME650229--1.0951931-
3-oxo-4-pentenoicacid3-Oxo-4-pentenoic acidME650230--0.9091948-
3-oxo-4-pentenoicacid+2.97794963-Oxo-4-pentenoic acidME650231--2.9779496-
4,12-dihydroxy-hexadecanoicacid4,12-Dihydroxyhexadecanoic acidME6502335312760-12.011989-
4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline-ME650234--3.3078184-
4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline...-ME650235--3.4088924-
4-Aminobutyraldehyde4-AminobutyraldehydeME650236118C005550.93733287-
4-(diaminomethylideneamino)butanoicacid4-Guanidinobutanoic acidME650232500C010351.0927513-
,4-DihydroxyphenylpropionicacidDihydroxyphenylpropionic acidME650127192095C104478.975979-
4-Hydroxy-L-threonine4-HydroxythreonineME650237193577C060561.2667704-
4'-Hydroxyminoxidil-ME650238--1.1033446-
4-Hydroxypyridine4-PyridoneME650239--1.2995658-
4-Hydroxypyridine+1.69937634-PyridoneME650240--1.6993763-
4-Pyridoxicacid4-Pyridoxic acidME6502416723C008471.3218431-
5,6-Dihydrouridine5,6-DihydrouridineME65024494312-0.99909925-
5,7-nonadienoicacid5,7-Nonadienoic acidME650245--7.2969785-
5-aminosalicyluricacid5-Aminosalicyluric acidME65024610353049-1.219162-
5a-Tetrahydrocorticosterone5alpha-TetrahydrocorticosteroneME650247101790-13.073362-
5-Ethyl-5-(1-methyl-3-carboxypropyl)barbituricacid-ME650248--3.0006118-
5-(hydroxymethyl)-2-FurancarboxylicacidSumiki's acidME65024280642-1.0621948-
5-(hydroxymethyl)-2-Furancarboxylicacid+1.1827083Sumiki's acidME65024380642-1.1827083-
5-Hydroxymethylcimetidine-ME650249--1.2299352-
5-Hydroxytryptophan5-Hydroxy-tryptophanME650250439280C006433.263502-
5-oxo-7-decynoicacid5-Oxo-7-Decynoic acidME6502515312701-4.084889-
(5Z)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitami...-ME65012124779621-13.608173-
6,8-dihydroxy-octanoicacid6,8-Dihydroxyoctanoic acidME650252--3.409535-
6,8-dihydroxy-octanoicacid+4.2236256,8-Dihydroxyoctanoic acidME650253--4.223625-
6,9-hexadecadienoicacid6,9-Hexadecadienoic acidME6502545312424-11.004276-
6-Formylindolo[3,2-B]carbazole6-Formylindolo[3,2-B]carbazoleME6502551863-4.1125445-
6-methyltetrahydropterin6-MethyltetrahydropterinME6502563124-0.9884357-
(6RS)-22-oxo-23,24,25,26,27-pentanorvitaminD36,19-...-ME6501229547268-14.0806265-
7,8-Diaminononanoate7,8-Diaminononanoic acidME650257652C010370.84767085-
7,8-Diaminononanoate+0.868318267,8-Diaminononanoic acidME650258652C010370.86831826-
7,8-Didehydroastaxanthin7,8-DidehydroastaxanthinME6502596443726-12.236974-
7alpha-(Thiomethyl)spironolactone-ME650260--5.811468-
7-DEACETOXY-7-OXOKHIVORIN-ME650261--10.381768-
7-hydroxy-10E,16-heptadecadien-8-ynoicacid-ME6502625312811-10.242166-
7-palmitoleicacid7-Palmitoleic acidME6502635282744-13.2631035-
8,13-dihydroxy-9,11-octadecadienoicacid8,13-DiHODEME6502645282963-14.135218-
8-Amino-7-oxononanoate8-Amino-7-oxononanoic acidME65026525244029C010921.2293361-
8-Amino-7-oxononanoate+4.79581988-Amino-7-oxononanoic acidME65026625244029C010924.7958198-
8-Amino-7-oxononanoate+5.5018558-Amino-7-oxononanoic acidME65026725244029C010925.501855-
8-AminoCaprylicacid8-Aminooctanoic acidME65026866085-1.2355621-
8-hydroxy-17-octadecene-10,12-diynoicacid-ME650269--13.16225-
8-hydroxy-17-octadecene-10,12-diynoicacid+13.17195...-ME650270--13.171953-
8R-hydroxy-9Z-octadecenoicacid-ME650271--11.889397-
8R-hydroxy-9Z-octadecenoicacid+12.002578-ME650272--12.002578-
8R-hydroxy-9Z-octadecenoicacid+12.146298-ME650273--12.146298-
8R-hydroxy-9Z-octadecenoicacid+12.259173-ME650274--12.259173-
8R-hydroxy-9Z-octadecenoicacid+12.398762-ME650275--12.398762-
8S-hydroxy-2-Decene-4,6-diynoicacid8S-Hydroxy-2-decene-4,6-diynoic acidME6502769543620-13.156081-
9,12,14-octadecatrienoicacid9,12,14-Octadecatrienoic acidME6502775282821-14.138994-
9,13-dihydroxy-11-octadecenoicacid9,13-DiHOME(11)ME6502785282960-13.39534-
9-dodecen-1-ol9-Dodecen-1-olME65027993181-9.445393-
9-lauroleicacid9-Dodecenoic acidME6502805282733-10.667505-
9-lauroleicacid+12.4303599-Dodecenoic acidME6502815282733-12.430359-
AcetoaceticacidAcetoacetic acidME65028296C001640.9278046-
AcetoinAcetoinME650283179C008103.0851796-
Acetoin+3.1608412AcetoinME650284179C008103.1608412-
Acetoin+3.357173AcetoinME650285179C008103.357173-
Acetoin+3.4380774AcetoinME650286179C008103.4380774-
Acetoin+3.7338545AcetoinME650287179C008103.7338545-
Acetoin+3.9354725AcetoinME650288179C008103.9354725-
Acetoin+4.037091AcetoinME650289179C008104.037091-
Acetoin+9.702633AcetoinME650290179C008109.702633-
Acetyl-farnesyl-cysteineAcetyl-farnesyl-cysteineME6502916438381-11.291187-
AcyclovirAciclovirME6502922022C068101.2482264-
AlaAlaAspAla-Ala-AspME650293--0.9358135-
AlanineDimer-ME650294--1.0484773-
alpha,alpha-TrehaloseTrehaloseME6502957427C010830.9338157-
ALPRENOLOLAlprenololME6502962119-8.328992-
AminosalicylicacidAminosalicylic acidME6502974649C025181.7609888-
Aminosalicylicacid+1.590819Aminosalicylic acidME6502984649C025181.590819-
Aminosalicylicacid+1.660612Aminosalicylic acidME6502994649C025181.660612-
Aminosalicylicacid+2.050458Aminosalicylic acidME6503004649C025182.050458-
ANETHOLEtrans-AnetholeME650301637563C104281.0313065-
ANISOMYCINAnisomycinME650302253602C112814.4580603-
AnthraceneAnthraceneME65030312658497C143153.3571568-
ARECOLINEArecolineME6503042230C101294.665564-
ArginineArginineME6503056322C000620.8764598-
ArgSerProArg-Ser-ProME650306--11.306665-
AsnGlySerAsn-Gly-SerME650307--3.7226896-
AsnHisSerAsn-His-SerME650308--1.2266097-
AspAspProAsp-Asp-ProME650309--1.2446378-
AspLeuAsp-LeuME650310--1.2497512-
AsymmetricdimethylarginineDimethylarginineME650311123831C036261.0352609-
AtenololAtenololME6503122249C0683310.918036-
avobenzone-ME650313--11.0288725-
avobenzone+13.0102-ME650314--13.0102-
Benzenepropanoicacid,4-[2-hydroxy-3-[(1-methylethy...-ME650315--5.1213946-
BENZYLBUTYLPHTHALATEBenzyl butyl phthalateME6503162347C1421111.461904-
Benzylmalicacid-ME650317--3.4653673-
beta-Alaninebeta-AlanineME650318239C000990.8832818-
beta-vinylacrylicacidbeta-Vinyl acrylic acidME650319642034-0.9089631-
beta-vinylacrylicacid+3.1429625beta-Vinyl acrylic acidME650320642034-3.1429625-
bicyclo-PGE2Bicyclo-PGE2ME6503215283043-5.2896285-
Bifemelane(M4)-ME650322--1.2439214-
BiotinamideBiotin amideME65032383831C018931.0918492-
Bis(2-hydroxypropyl)amine-ME650324--1.2518955-
Bis(2-hydroxypropyl)amine+1.6169006-ME650325--1.6169006-
Bis(2-hydroxypropyl)amine+2.961494-ME650326--2.961494-
C16SphinganineC16 SphinganineME650327656816C1391514.138275-
C16SulfatideSHexCer 18:1;O2/16:0ME65032824779578-0.84148705-
C17SphinganineC17 SphinganineME6503293247037-9.031648-
C18-Cerebroside-ME65033010327583-0.84063643-
C22SulfatideSHexCer 18:1;O2/22:0ME650331--12.380024-
C24:1-OHSulfatide-ME650332--11.188421-
CaffeineCaffeineME6503332519C074814.2138095-
CamptothecinCamptothecinME65033424360C0189713.01187-
CARBADOX-ME650335--0.90001535-
CARBADOX+3.2040133-ME650336--3.2040133-
CARBETAPENTANECarbetapentaneME6503372562-9.931648-
CarboxyprimaquineCarboxyprimaquineME650338127542-1.2449086-
CarteololCarteololME6503392583C068746.1858625-
CDP-DG(12:0/12:0)CDP-DG 12:0/12:0ME6503403247021-0.86470443-
CephradineCefradineME65034138103C068971.2462033-
Cer(d18:0/22:0)Cer 18:0;O2/22:0ME6503425283575-0.8413181-
CerebrosideC-ME650343--12.447247-
ChloralhydrateChloral hydrateME6503442707C068990.81515425-
Chloramphenicolalcohol-ME650345--3.0069754-
Cholest-5-eneCholest-5-eneME65034611300C0541613.767643-
cis-11-Hexadecenalcis-11-HexadecenalME65034762073-12.822196-
Citrullinen-butylester-ME650348--0.88441116-
clavirinIClavirin IME6503495283240-0.9003377-
CreatineCreatineME650350586C003000.9470492-
CreatinineCreatinineME650351588C007910.9715494-
Creatinine+1.1800067CreatinineME650352588C007911.1800067-
cyclandelateCyclandelateME6503532893-8.976441-
cyclandelate+11.3055525CyclandelateME6503542893-11.3055525-
cyclohexylammoniumCyclohexylamineME650355--1.2054559-
CysAlaGlyCys-Ala-GlyME650356--13.1412525-
CysProIleCys-Pro-IleME650357--8.265308-
CysSerCys-SerME650358--1.2206877-
CytarabineCytarabineME6503596253C029611.2309844-
CytosineCytosineME650360597C003801.2324733-
DacarbazineDacarbazineME6503615351166C069363.9146154-
D-BiotinBiotinME650362171548C001203.222636-
DelphinidinDelphinidinME650363128853-0.887363-
DemissidineDemissidineME650364101379-13.199425-
DesethylchloroquineDesethylchloroquineME65036595478-0.900734-
Desmethyldoxepine-ME650366--8.191262-
Desmethyldoxepine+8.275158-ME650367--8.275158-
Desmethylthioridazine-ME650368--10.15644-
Desmethylthioridazine+10.251241-ME650369--10.251241-
D-GlucoseGlucoseME6503705793C000313.4027562-
D-Glucose+3.6962345GlucoseME6503715793C000313.6962345-
D-HomoserineD-HomoserineME6503722724170-1.323009-
DiacetylDiacetylME650373650C007410.9056212-
DIALLYLSULFIDEDi-2-propenyl sulfideME65037411617C083701.2400979-
DIBENZOTHIOPHENEDibenzothiopheneME6503753023-1.1021907-
DIBENZOTHIOPHENE+1.2266107DibenzothiopheneME6503763023-1.2266107-
DIBENZOTHIOPHENE+1.3471979DibenzothiopheneME6503773023-1.3471979-
DiethanolamineDiethanolamineME6503788113C067720.9563176-
diethyltoluamideN,N-Diethyl-m-toluamideME6503794284C109358.178934-
Diflunisalacylglucuronide-ME650380--0.8486035-
dihydro-alpha-ergocryptineDihydro-alpha-ergocryptineME65038112899067-5.044854-
DihydrolevobunololDihydrolevobunololME650382162349-11.084201-
DihydromyricetinDihydromyricetinME65038312306070C029063.1281195-
DihydropteridineDihydropteridineME650384167C056491.0543914-
DIHYDROSPATHELIACHROMENE-ME650385--7.74535-
DimercaprolDimercaprolME6503863080C029240.7770268-
dimethylsulfoxideDimethyl sulfoxideME650387679C111431.2325356-
Diphenoxylicacid(DPA)-ME650388--13.141316-
D-LeucicacidD-Leucic acidME650389439960C032643.2223547-
D-Leucicacid+3.3511949D-Leucic acidME650390439960C032643.3511949-
D-Leucicacid+3.4208822D-Leucic acidME650391439960C032643.4208822-
D-Leucicacid+3.683157D-Leucic acidME650392439960C032643.683157-
D-Leucicacid+3.991298D-Leucic acidME650393439960C032643.991298-
D-Leucicacid+4.228268D-Leucic acidME650394439960C032644.228268-
DocosanedioicacidDocosanedioic acidME650395244872-11.854422-
dodecanamideDodecanamideME65039614256C1383110.053039-
dodecanamide+10.117273DodecanamideME65039714256C1383110.117273-
dodecanamide+10.603764DodecanamideME65039814256C1383110.603764-
DoxapramDoxapramME6503993156-14.145968-
D-ProlineD-ProlineME650400145742C001481.2466414-
(E)-2-Methylglutaconicacid2-Methylglutaconic acidME650123--0.6715557-
(E)-2-Methylglutaconicacid+0.89214912-Methylglutaconic acidME650124--0.8921491-
(E)-2-Methylglutaconicacid+1.24375952-Methylglutaconic acidME650125--1.2437595-
EcgonineEcgonineME650401443003C108581.2456335-
EmbelinEmbelinME6504023218C103429.593699-
epinephrylborateopthalmicsolution-ME650403--3.2228088-
epsilon-CaprolactamEpsilon-caprolactamME6504047768C065934.1191754-
ESTRADIOLCYPIONATEEstradiol cypionateME650405--14.661891-
Ethambutolaldehyde-ME650406--1.2022446-
EthosuximideEthosuximideME6504073291C075051.2463351-
Ethosuximide+3.0564094EthosuximideME6504083291C075053.0564094-
Ethylenediamine-N,N'-di-a-butyricacid-ME650409--0.90174526-
EthylOxalacetate-ME650410--1.1988797-
FlucytosineFlucytosineME6504113366C070030.9820448-
Flucytosine+0.99118036FlucytosineME6504123366C070030.99118036-
fluoxymesteroneFluoxymesteroneME6504136446-11.682245-
Furan2,5-dicarboxylicacid2,5-Furandicarboxylic acidME650414--1.2351995-
FusidicacidFusidic acidME6504153000226C0669411.145926-
GABOXADOL-ME6504163448C136930.98487777-
GABOXADOL+1.0597433-ME6504173448C136931.0597433-
Gamma-Glu-Leugamma-GlutamylleucineME6504184524287-1.2439053-
GibberellinA9Gibberellin A9ME650419443456C118638.975427-
GlnProLysGln-Pro-LysME650420--4.825221-
GlnSerHisGln-Ser-HisME650421--10.705208-
GlnSerThrGln-Ser-ThrME650422--0.99586886-
Glucosylceramide(d18:1/20:0)GlcCer 18:1;O2/20:0ME65042320057358C011900.83928925-
GluGluGlu-GluME650424--4.2144103-
Glutaral(Glutaraldehyde)GlutaralME6504253485C125183.2806787-
GlycineGlycineME650426750C000371.2122759-
GlyValGlyGly-Val-GlyME650427--0.95968133-
GlyValHisGly-Val-HisME650428--5.14883-
GPEtn(18:1(11Z)/18:1(9Z))[U]PE 18:1(11Z)/18:1(9Z)ME650429--0.84210277-
GPEtn(18:1(11Z)/18:1(9Z))[U]+11.980686PE 18:1(11Z)/18:1(9Z)ME650430--11.980686-
GPEtn(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,1...PE 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)*ME650431--0.84156257-
GPEtn(O-18:0/22:0)[U]PE O-18:0/22:0ME650432--0.8281482-
GPIns(16:0/18:1(9Z))PI 16:0/18:1(9Z)ME650433--11.931379-
GPIns(16:0/18:1(9Z))+11.922863PI 16:0/18:1(9Z)ME650434--11.922863-
GPP(18:1(9Z)/18:1(9Z))-ME650435--0.8413045-
GuanidinosuccinicAcidGuanidinosuccinic acidME650436439918C031392.2554078-
GUVACINEGuvacineME6504373532C101491.3388168-
HECOGENINACETATE-ME650438--11.189843-
HisLeuSerHis-Leu-SerME650439--5.3889437-
HistidineHistidineME6504406274C001350.8409019-
Histidine+0.8661965HistidineME6504416274C001350.8661965-
Histidine+1.047004HistidineME6504426274C001351.047004-
HisValHis-ValME650443--0.9090833-
HomoarginineHomoarginineME6504443626C019240.9629798-
HomocysteineHomocysteineME650445778C001552.8205686-
HomoserineHomoserineME65044612647C002631.0398608-
Hydroxyhydroquinone1,2,4-TrihydroxybenzeneME65044710787C028140.905671-
HypoxanthineHypoxanthineME650448790C002621.2489512-
Hypoxanthine+1.5465705HypoxanthineME650449790C002621.5465705-
IdebenoneMetabolite(Benzenehexanoicacid,2,5-dihydr...-ME650450--5.667214-
IdebenoneMetabolite(Benzenehexanoicacid,2,5-dihydr...-ME650451--5.7281647-
IdebenoneMetabolite(Benzenehexanoicacid,2,5-dihydr...-ME650452--5.8371787-
IleAlaIle-AlaME650453--1.4936752-
IleAlaValIle-Ala-ValME650454--3.0618467-
IleProIle-ProME650455--3.0226705-
IndoleacrylicacidIndoleacrylic acidME65045615030923C003313.6893759-
Indoleacrylicacid+4.1127377Indoleacrylic acidME65045715030923C003314.1127377-
IndospicineIndospicineME650458108010C082882.9849553-
InosineInosineME6504596021C002942.958476-
Inosine+2.9386847InosineME6504606021C002942.9386847-
IsoleucineIsoleucineME6504616306C004072.1833432-
ISOLIQUIRITIGENINIsoliquiritigeninME650462638278C086501.0155689-
IsoniazidIsoniazidME6504633767C070544.213913-
Isoniazid+3.4042652IsoniazidME6504643767C070543.4042652-
IsopentenyladenineN6-IsopentenyladenineME65046592180C040831.2471734-
ISOSAFROLEIsosafroleME650466637796C104727.7416935-
ISOSAFROLE+11.260149IsosafroleME650467637796C1047211.260149-
ISOSAFROLE+11.294703IsosafroleME650468637796C1047211.294703-
ISOSAFROLE+7.781458IsosafroleME650469637796C104727.781458-
ISOSAFROLE+7.876791IsosafroleME650470637796C104727.876791-
L-Alaninen-butylesterArabinonic acidME650471--1.0051908-
L-arabitolL-ArabitolME650472439255C005320.9113823-
L-CysteinesulfonicacidCysteine-S-sulfateME650473115015C058240.7756112-
LeucineLeucineME6504746106C001232.2567677-
Leucine+3.3912697LeucineME6504756106C001233.3912697-
LeuHisLeuLeu-His-LeuME650476--6.4867897-
LeuLeuAlaLeu-Leu-AlaME650477--3.379758-
LeuProLeu-ProME650478--1.2490845-
LeuProIleLeu-Pro-IleME650479--14.139464-
LeuProProLeu-Pro-ProME650480--9.93982-
LEVULINICACID,3-BENZYLIDENYL--ME650481--11.681493-
LEVULINICACID,3-BENZYLIDENYL-+11.658154-ME650482--11.658154-
L-gamma-Cyano-gamma-aminobutyricacid-ME650483--0.92277807-
L-gamma-Cyano-gamma-aminobutyricacid+0.890694-ME650484--0.890694-
L-gamma-Cyano-gamma-aminobutyricacid+2.6655388-ME650485--2.6655388-
L-Glutamicaciddibutylester-ME650486--4.936879-
L-Glutamicaciddibutylester+5.1181326-ME650487--5.1181326-
L-Glutamicaciddibutylester+5.189158-ME650488--5.189158-
L-Glutamicaciddibutylester+5.3399-ME650489--5.3399-
L-Glutamicacidn-butylester-ME650490--1.4974755-
LidocaineLidocaineME6504913676C070734.9714904-
Limonene-1,2-epoxideLimonene-1,2-epoxideME650492441245C072715.350778-
Loroxanthinester/LoroxanthindodecenoateLoroxanthin dodecenoateME65049316061272-0.8635135-
L-SerineSerineME6504945951C000651.1051059-
LysAsnProLys-Asn-ProME650495--4.2028646-
LysCysHisLys-Cys-HisME650496--8.863811-
LysGluValLys-Glu-ValME650497--0.99063534-
LysHisLys-HisME650498--4.347981-
LysIleLys-IleME650499--0.97035354-
LysineLysineME6505005962C000470.80358905-
LysLysLysLys-Lys-LysME650501--13.434689-
LysValLys-ValME650502--0.8899152-
MannitolMannitolME6505036251C003920.9056752-
MebeverineMebeverineME6505044031-5.668237-
Mebeverinemetabolite(Veratricacidglucuronide)-ME650505--0.84937114-
Meradimate-ME650506--8.264516-
Meradimate+9.5246935-ME650507--9.5246935-
Meradimate+9.747628-ME650508--9.747628-
MethionineMethionineME6505096137C000731.3970598-
MetHisLysMet-His-LysME650510--9.005064-
MetHisLys+10.030071Met-His-LysME650511--10.030071-
MetHisLys+9.225381Met-His-LysME650512--9.225381-
MetHisLys+9.580145Met-His-LysME650513--9.580145-
MetHisLys+9.714662Met-His-LysME650514--9.714662-
MetHisLys+9.8822365Met-His-LysME650515--9.8822365-
MetHisLys+9.901607Met-His-LysME650516--9.901607-
methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate-ME6505175282873-12.425349-
methyl8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclop...-ME6505185282975-9.170466-
MethylglyoxalPyruvaldehydeME650519880C005460.91209483-
MethyljasmonateMethyl jasmonateME6505205281929C115128.568048-
MethylphenidateMethylphenidateME65052110945497C071960.90794426-
METHYLTHIOURACILMethylthiouracilME6505223036304-0.7881594-
MY-5445-ME6505231348-0.9058492-
MYCOPHENOLICACIDMycophenolic acidME65052449849463-5.2445083-
MYCOPHENOLICACID+4.000977Mycophenolic acidME650525--4.000977-
MYCOPHENOLICACID+5.6754255Mycophenolic acidME650526--5.6754255-
MYCOPHENOLICACID+5.9322114Mycophenolic acidME650527--5.9322114-
N1-AcetylspermidineN1-AcetylspermidineME650532496C006120.91827136-
(-)N-(1R-methyl-propyl)arachidonoylamineN-(1R-Methyl-propyl) arachidonoyl amineME6501145283402-12.70001-
N-(2-hydroxyethyl)icosanamideEicosanoyl-EAME6505283787294-12.705997-
N-(2-hydroxyethyl)oleamideOleoyl-EAME6505295283454-14.2836485-
N-(2-hydroxyethyl)stearamideStearoyl-EAME65053027902-13.99271-
N2,N2-DimethylguanosineN2,N2-DimethylguanosineME65053392919-3.4002051-
N2-Succinyl-L-ornithineN2-SuccinylornithineME650534127370C034151.1214516-
N-Acetyl-a-neuraminicacidN-Acetylneuraminic acidME650535444885C199090.91540724-
N-Acetyl-beta-D-mannosamineN-Acetyl-mannosamineME6505363084028C113610.9194603-
N-AcetylCilastatinN-AcetylCilastatinME6505376438579-6.6915655-
N-Acetyl-D-mannosamineN-Acetyl-mannosamineME65053865150C006451.0019404-
N-Acetyl-L-HistidineN-AcetylhistidineME65053975619C029971.0460984-
N-acetyl-LTE4N-Acetyl-leukotriene E4ME65054075619C0299713.140184-
N-AcetylputrescineN-AcetylputrescineME650541122356C027141.1493831-
N-AcetyltranylcypromineN-AcetyltranylcypromineME650542583384-1.1043212-
NadololNadololME65054339147C072496.8007755-
Ne-Methyl-L-lysineN(6)-MethyllysineME650544164795C027280.88153493-
NetilmicinNetilmicinME650545441306C076574.7485933-
N-Fluorenylacetamide2-AcetamidofluoreneME650546--0.88965625-
N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine-ME650547--4.3540525-
n-HexanoicAcidCaproic acidME6505488892C015857.8916845-
n-HexanoicAcid+3.6519935Caproic acidME6505498892C015853.6519935-
NiacinamideNiacinamideME650550936C001530.67434365-
Niacinamide+1.0467085NiacinamideME650551936C001531.0467085-
N-Methyl-2-pyridone-5-carboxamide(Nudifloramide)-ME650552--2.7346914-
N-Methyl-2-pyridone-5-carboxamide(Nudifloramide)+2...-ME650553--2.8463671-
N-Methyl-2-pyridone-5-carboxamide(Nudifloramide)+2...-ME650554--2.9480572-
N-methyl-Gabapentin-ME650555--6.7793245-
NorpropoxypheneNorpropoxypheneME65055618804-9.93411-
N(pai)-Methyl-L-histidine3-MethylhistidineME65053164969C011520.88011557-
n-PentadecylamineN-PentadecylamineME65055717386-9.665563-
octadecanamideStearamideME65055831292C1384614.142255-
OctocryleneOctocryleneME65055922571-13.140918-
o-Hydroxyaniline2-AminophenolME6505605801C019871.1404786-
OleamideOleamideME6505615283387-13.432424-
Oxaloglutarate2-Oxaloglutaric acidME650562440718C055330.77291054-
OxybutyninOxybutyninME6505634634C0736011.283061-
p-Aminobenzoicacidp-Aminobenzoic acidME650564978C005680.9288113-
p-Aminobenzoicacid+0.94484663p-Aminobenzoic acidME650565978C005680.94484663-
PantothenicAcidPantothenic acidME650566988C008643.4304254-
p-Coumaricacidcis-p-Coumaric acidME650567637542C008111.4731833-
p-Coumaricacid+1.7897145cis-p-Coumaric acidME650568637542C008111.7897145-
p-Coumaricacid+8.976108cis-p-Coumaric acidME650569637542C008118.976108-
PenbutololPenbutololME65057037464C074167.367229-
PenicillinVPenicillin VME6505716869C0812611.461686-
Pentazocinetransacid-ME650572--8.264516-
PerindoprilPerindoprilME650573107807C0770613.604183-
Perindopril+13.513286PerindoprilME650574107807C0770613.513286-
PEUCENIN-ME650575--7.810432-
PEUCENIN+7.86186-ME650576--7.86186-
PGE1alcoholPGE1 alcoholME6505775283054-12.734966-
PhenoperidinePhenoperidineME65057811226-11.030127-
PhenylalaninePhenylalanineME6505796140C000791.247261-
Phenylalanine+3.1124516PhenylalanineME6505806140C000793.1124516-
Phenylalanine+3.2762616PhenylalanineME6505816140C000793.2762616-
Phenytoin-N-glucuronide-ME650582--3.6898904-
PhthalicacidMono-2-ethylhexylEsterMonoethylhexyl phthalic acidME65058320393C0334311.6243515-
PhthalicacidMono-2-ethylhexylEster+11.684327Monoethylhexyl phthalic acidME65058420393C0334311.684327-
p-HYDROXYCINNAMALDEHYDE(E)-3-(4-Hydroxyphenyl)-2-propenalME650585641301C056083.236577-
p-HYDROXYCINNAMALDEHYDE+6.348544(E)-3-(4-Hydroxyphenyl)-2-propenalME650586641301C056086.348544-
PinacidilPindacME65058755329C137294.315171-
Pinacidil+4.4089837PindacME650588--4.4089837-
Pinacidil-N-Oxide-ME650589--3.1011295-
pipecolicacidPipecolic acidME650590849C004083.257194-
PISCIDICACIDPiscidic acidME650591120693-0.90952754-
PISCIDICACID+0.9124123Piscidic acidME650592120693-0.9124123-
ProGluTyrPro-Glu-TyrME650593--1.2478721-
ProHisPro-HisME650594--3.690659-
ProlineProlineME650595145742C001480.86064386-
Proline+0.86503255ProlineME650596145742C001480.86503255-
Proline+2.0194335ProlineME650597145742C001482.0194335-
Proline+2.1935194ProlineME650598145742C001482.1935194-
Proline+3.5784535ProlineME650599145742C001483.5784535-
ProPheArgPro-Phe-ArgME650600--9.260476-
Propionylglycinemethylester-ME650601--2.8957546-
Propionylglycinemethylester+2.9428074-ME650602--2.9428074-
ProProPhePro-Pro-PheME650603--11.31182-
PurinePurineME6506041044C004650.6660342-
Purine+0.7625763PurineME6506051044C004650.7625763-
PyridoxaminePyridoxamineME6506061052C005343.3026347-
Pyridoxine(VitaminB6)PyridoxineME6506071054C003142.9636323-
PyroglutamicacidPyroglutamic acidME6506087405C018790.8776488-
Pyroglutamicacid+1.2445769Pyroglutamic acidME6506097405C018791.2445769-
Pyroglutamicacid+1.5233006Pyroglutamic acidME6506107405C018791.5233006-
QH2Ubiquinol-2ME6506115280344C0039011.186341-
QuinestrolQuinestrolME6506129046C0761912.645769-
QuinoneQuinoneME6506134650C004720.90062606-
(R)-(+)-CitronellalCitronellalME65012675427C098488.947597-
ResolvinD1Resolvin D1ME65061444251266C1817813.624645-
RETUSOQUINONE-ME650615--8.975693-
RETUSOQUINONE+11.308531-ME650616--11.308531-
RETUSOQUINONE+11.520966-ME650617--11.520966-
ROFECOXIBRofecoxibME6506185090C075903.4027486-
SerHisSerSer-His-SerME650620--0.98438114-
SerSerSer-SerME650621--0.922276-
ShikimicacidShikimic acidME6506228742C004930.899071-
S-(p-Azidophenacyl)glutathioneS-(p-Azidophenacyl)glutathioneME650619443120C113151.1769313-
SpermidineSpermidineME6506231102C003150.7518519-
Spermidine+0.7562499SpermidineME6506241102C003150.7562499-
SuccinoadenosineSuccinyladenosineME65062514803430-3.2649343-
SulfacetamideSulfacetamideME6506265320C0805113.141416-
temazepamTemazepamME6506275391C071252.0331318-
TetrahydrofuranTetrahydrofuranME6506288028-3.9190598-
TG(16:1(9Z)/20:0/22:3(10Z,13Z,16Z))[iso6]TG 16:1(9Z)/20:0/22:3(10Z,13Z,16Z)*ME6506299544939-14.1093445-
ThrHisGlnThr-His-GlnME650630--11.223016-
TranexamicacidTranexamic acidME650631-C125351.2459966-
Tranexamicacid+3.9845319Tranexamic acidME650632-C125353.9845319-
TRANILAST2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acidME6506335527D020271.2277365-
trans-Aconitatetrans-Aconitic acidME650634444212C023411.2347957-
TRIACETINTriacetinME6506355541-5.432373-
TriparanolTriparanolME650636--0.90861255-
Triparanol+1.0181272TriparanolME650637--1.0181272-
Triparanol+1.2402513TriparanolME650638--1.2402513-
Triparanol+3.4729714TriparanolME650639--3.4729714-
TyrCysThrTyr-Cys-ThrME650640--0.8976853-
TyrosineTyrosineME6506416057C000821.4670217-
Tyrosine+1.775995TyrosineME6506426057C000821.775995-
TyrProTyr-ProME650643--5.2013116-
TyrProArgTyr-Pro-ArgME650644--8.745844-
Ubiquinone-ME6506454462C003999.831329-
UreaUreaME6506461176C000860.6430641-
Urea+0.6992776UreaME6506471176C000860.6992776-
Urea+0.72563285UreaME6506481176C000860.72563285-
Urea+0.91156UreaME6506491176C000860.91156-
Urea+1.1698138UreaME6506501176C000861.1698138-
URETHANEEthyl carbamateME650651--0.9460824-
URETHANE+1.6414638Ethyl carbamateME650652--1.6414638-
URETHANE+1.9081365Ethyl carbamateME650653--1.9081365-
URETHANE+2.1131146Ethyl carbamateME650654--2.1131146-
UricacidUric acidME6506551175C003661.2423732-
UridineUridineME6506566029C002991.2165023-
UrocanicacidUrocanic acidME650657736715C007850.7753145-
VALERYLSALYCILATE-ME650658--8.961359-
ValineValineME6506596287C001830.9042489-
Valine+1.1798357ValineME6506606287C001831.1798357-
Valine+3.1044893ValineME6506616287C001833.1044893-
ValLysTyrVal-Lys-TyrME650662--6.6062884-
VanillacticacidVanillactic acidME650663160637-0.8481707-
VigabatrinVigabatrinME6506645665C075000.7941237-
Vigabatrin+11.291644VigabatrinME6506655665C0750011.291644-
VitaminD3glucosiduronateVitamin D3 glucosiduronateME65066624779623-11.104068-
ZalcitabineZalcitabineME65066724066C072071.0970632-
Zalcitabine+1.1630843ZalcitabineME65066824066C072071.1630843-
ZopicloneZopicloneME650669941731C1280811.6224-


Analysis: MS positive ion mode/HILIC

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-Deoxymethynolide10-DeoxymethynolideME6506885282031C119936.0127654-
10-hydroxy-8E-Decene-2,4,6-triynoicacid-ME6506899543623-1.0517249-
1-(11E-octadecenoyl)-rac-glycerolMG 18:1ME6506815319879-1.1194398-
11alpha-(chloromethyl)-1alpha,25-dihydroxyvitaminD...-ME6506909547468-1.122361-
11-amino-undecanoicacid11-Aminoundecanoic acidME65069117083C193254.9766893-
12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acidME650692154474-1.0174447-
12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid+1.063...12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acidME650693154474-1.0630202-
12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid+2.039...12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acidME650694154474-2.0397031-
12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid+2.874...12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acidME650695154474-2.8745131-
12-oxo-10Z-dodecenoicacid12-Oxo-10Z-dodecenoic acidME6506965312890-1.0607969-
12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic...-ME6506975312914-1.0577712-
12-oxo-9(Z)-dodecenoicacid12-Oxo-9Z-dodecenoic acidME6506989548789C163111.20553-
1-(2-Pyrimidyl)piperazine1-(2-Pyrimidyl)piperazineME650682--5.1983747-
1-(2-Pyrimidyl)piperazine+4.81260731-(2-Pyrimidyl)piperazineME650683--4.8126073-
1-(2-Pyrimidyl)piperazine+5.31796261-(2-Pyrimidyl)piperazineME650684--5.3179626-
1-(6-[5]-ladderane-hexanoyl)-2-(8-[3]-ladderane-oc...-ME65068524778513-0.9692778-
1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-2-(7Z,10Z,13Z,...DG 22:4_22:5ME6506869543966-1.076597-
(17Z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,...-ME6506709547500-1.027305-
1-(9Z,12Z-octadecadienoyl)-rac-glycerolMG 18:2ME6506875283469-1.091412-
1a,1b-dihomo-PGJ21a,1b-Dihomo-PGJ2ME65069916061093-1.0302194-
1alpha,18-dihydroxyvitaminD_3/1alpha,18-dihydroxyc...-ME6507005283733-1.0877329-
1alpha,25-dihydroxy-24-oxovitaminD_3/1alpha,25-dih...1alpha,25-Dihydroxy-24-oxovitamin D3ME6507015283703-1.1525167-
1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)vitamin...-ME6507029547546-1.0438197-
1-Aminocyclohexanecarboxylicacid1-Azaniumylcyclohexane-1-carboxylateME6507031366-1.6656684-
1-Aminocyclopropane-1-carboxylicacid1-Aminocyclopropanecarboxylic acidME650704535C012342.5020857-
1-Aminocyclopropane-1-carboxylicacid+3.34497671-Aminocyclopropanecarboxylic acidME650705535C012343.3449767-
1-eicosanoyl-rac-glycerolMG 20:0ME65070653480981-1.0666509-
1-heptadecanoyl-2-(9Z-heptadecenoyl)-3-eicosanoyl-...-ME6507079544142-5.488344-
1-heptadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-...-ME650708--5.0416803-
1-heptadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-...-ME650709--5.069642-
1-hexadecanoyl-sn-glycerolMG 16:0/0:0/0:0ME6507103084463-1.0825036-
1-Hexadecylamine1-HexadecylamineME6507118926-2.764756-
1-Hexadecylamine+3.83123541-HexadecylamineME6507128926-3.8312354-
1-L-Leucyl-L-ProlineLeu-ProME650713--7.864313-
1-L-Leucyl-L-Proline+8.0396595Leu-ProME650714--8.0396595-
1-Methyladenosine1-MethyladenosineME65071527476C024946.082388-
1-Methylguanine1-MethylguanineME65071670315C041523.7619433-
1-Methylguanosine1-MethylguanosineME65071796373C045453.1231587-
1-Methylinosine1-MethylinosineME65071865095-2.4437697-
1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-ph...PS 18:0_18:1ME6507199547087-5.0750914-
1-octadecanoyl-rac-glycerolMG 18:0ME650720--1.0739243-
1-octadecanoyl-rac-glycerol+2.8676724MG 18:0ME650721--2.8676724-
1-octadecanoyl-rac-glycerol+2.8791285MG 18:0ME650722--2.8791285-
1-Phenyl-2-(diethylamino)-1-propanol-ME650723--1.1024023-
20alpha-Dihydroprednisolone20alpha-dihydroprednisoloneME65072613962391-2.0536978-
20-oxo-heneicosanoicacid20-Oxoheneicosanoic acidME6507275312924-1.0734895-
(22E,24E,26E)-1alpha,26b-dihydroxy-22,23,24,25,26,...-ME6506719547460-1.0460626-
2,3-Dihydroxyvalericacid2,3-Dihydroxyvaleric acidME65072420848966-2.3090968-
2,3-Dihydroxyvalericacid+2.5144462,3-Dihydroxyvaleric acidME65072520848966-2.514446-
(24S)-1alpha,24-dihydroxy-22-oxavitaminD3/(24S)-1a...-ME6506729547313-1.019063-
(24S)-1alpha,24-dihydroxy-22-oxavitaminD3/(24S)-1a...-ME6506739547313-2.0631058-
(24S)-1alpha,24-dihydroxy-22-oxavitaminD3/(24S)-1a...-ME6506749547313-2.8750935-
25,26-epoxy-1alpha-hydroxy-23,23,24,24-tetradehydr...-ME650728--4.4255705-
2-Amino-2-methyl-1-propanol-ME650729--1.5587093-
2-Amino-2-methyl-1-propanol+1.5500723-ME650730--1.5500723-
2-Amino-2-methyl-1-propanol+4.6976533-ME650731--4.6976533-
2-Amino-2-methyl-1-propanol+5.204487-ME650732--5.204487-
2-Amino-2-methyl-1-propanol+5.330971-ME650733--5.330971-
2-Amino-2-methyl-1-propanol+5.5505433-ME650734--5.5505433-
2-Amino-3-methyl-1-butanol-ME650735--5.749084-
2-Amino-4-chloro-6-methylpyrimidine2-Amino-4-chloro-6-methylpyrimidineME65073621810-2.360858-
2-AminoisobutyricacidAminoisobutyric acidME6507376119C036652.0614543-
2-Aminopropanol2-AminopropanolME650738--6.3115473-
2-Aminopropanol+1.64900822-AminopropanolME650739--1.6490082-
2-Deoxyglucose2-Deoxy-glucoseME65074045038823C005862.0323977-
2-glyceryl-PGE22-Glyceryl-PGE2ME65074124778488-1.1363498-
2-Heptenedioicacid,4-oxo--ME650742--1.9972812-
2-hexacosanamidoethanesulfonicacid-ME650743--0.99750084-
2-Hydroxyadipicacid2-Hydroxyadipic acidME650744193530C023602.0382087-
2-Hydroxyadipicacid+2.40584142-Hydroxyadipic acidME650745193530C023602.4058414-
2-Hydroxyfelbamate2-HydroxyfelbamateME65074610400039C165826.121327-
2-Methyl-3-ketovalericacid2-Methyl-3-ketovaleric acidME650747189028-2.2828681-
2-Methylbutyrylglycine2-MethylbutyrylglycineME650748193872-6.5662055-
2-Octenedioicacid2-Octenedioic acidME650749225490-1.2225144-
2-octynoicacid2-Octynoic acidME65075021872-1.18695-
2-Oxovalericacid-ME650751--2.311014-
2-Oxovalericacid+2.51439-ME650752--2.51439-
2-pentadecenoicacid2-Pentadecenoic acidME6507535282742-1.014031-
2-Pyridylacetylglycine-ME650754--2.4319968-
2-Pyrrolidinone2-PyrrolidinoneME65075512025C111181.5886047-
2-Pyrrolidinone+1.23723072-PyrrolidinoneME65075612025C111181.2372307-
2-Pyrrolidinone+1.79214682-PyrrolidinoneME65075712025C111181.7921468-
2-Pyrrolidinone+2.06533652-PyrrolidinoneME65075812025C111182.0653365-
2-Pyrrolidinone+2.85274312-PyrrolidinoneME65075912025C111182.8527431-
2-Pyrrolidinone+3.30218892-PyrrolidinoneME65076012025C111183.3021889-
2-Pyrrolidinone+3.79186532-PyrrolidinoneME65076112025C111183.7918653-
2R-aminoheptanoicacid2R-Aminoheptanoic acidME650762--1.2942362-
3,3,45-Tetrahydroxystilbene-ME650764--1.629852-
3,4-Dehydrochlorambucil3,4-DehydrochlorambucilME6507656442054-2.0864882-
3,5-hexadienoicacid3,5-Hexadienoic acidME6507665312594-1.0575975-
3a,6b,7a,12a-Tetrahydroxy-5b-cholanoicacid3alpha,6beta,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic acidME6507675283899-1.9761233-
3-Amino-2-piperidone3-Amino-2-piperidoneME6507685200225-5.6434126-
3-Amino-2-piperidone+5.84959753-Amino-2-piperidoneME6507695200225-5.8495975-
3-Aminoquinoline3-AminoquinolineME65077011375-1.6621644-
3-(a-Naphthoxy)lacticacid-ME650763--5.568612-
3beta-Hydroxychol-4-en-24-oicAcid3beta-Hydroxychol-4-en-24-oic acidME6507715283964-5.6569257-
3E,5E-tridecadienoicacid3E,5E-Tridecadienoic acidME6507725312396-1.1883309-
3-hexenal3-HexenalME650773643139-4.3949823-
3-Hydroxy-N-glycyl-2,6-xylidine(3-Hydroxyglycinexy...-ME650774--1.6621597-
3-ketopalmiticacid3-Ketopalmitic acidME6507755282997-1.0943156-
3-Methylamino-1,2-propandiol-ME650776--6.36957-
3-methyl-hexanoicacid3-Methylcaproic acidME65077795315-1.2008324-
3-NitrotyrosineNitrotyrosineME650778235719-2.180876-
3-oxo-4-pentenoicacid3-Oxo-4-pentenoic acidME650779--1.2264602-
3-oxo-4-pentenoicacid+2.37656123-Oxo-4-pentenoic acidME650780--2.3765612-
3-oxo-4-pentenoicacid+2.4097963-Oxo-4-pentenoic acidME650781--2.409796-
3-oxo-4-pentenoicacid+2.75395753-Oxo-4-pentenoic acidME650782--2.7539575-
4,6-Diamino-5-formamidopyrimidineFAPy-adenineME650783114926C065023.4938927-
4-Aminobutyraldehyde4-AminobutyraldehydeME650784118C005554.729424-
4-Aminobutyraldehyde+5.1950784-AminobutyraldehydeME650785118C005555.195078-
4-Aminobutyraldehyde+5.2773634-AminobutyraldehydeME650786118C005555.277363-
4-Aminobutyraldehyde+5.3753354-AminobutyraldehydeME650787118C005555.375335-
4-Aminobutyraldehyde+5.60396864-AminobutyraldehydeME650788118C005555.6039686-
4-Aminobutyraldehyde+5.8485564-AminobutyraldehydeME650789118C005555.848556-
4-Aminophenyl1-thio-beta-D-glucuronide-ME650790--2.3653512-
4-Aminophenyl1-thio-beta-D-glucuronide+2.5971124-ME650791--2.5971124-
4-Aminophenyl1-thio-beta-D-glucuronide+2.8369641-ME650792--2.8369641-
4-dodecynoicacid4-Dodecynoic acidME6507935312607-1.1849339-
4-Guanidinobutanoate4-Guanidinobutanoic acidME650794500C010356.094726-
4-hydroxyenanthoicacid4-Hydroxyenanthoic acidME6507952750948-5.878981-
4-Hydroxyindole4-HydroxyindoleME65079675421C020406.6085267-
4-Hydroxypyridine4-PyridoneME650797--1.308525-
4-Hydroxypyridine+3.06430364-PyridoneME650798--3.0643036-
4-Hydroxypyridine+4.2902324-PyridoneME650799--4.290232-
5,6-DiHETrE-EA5,6-DiHETrE-EAME65080016061178-1.19925-
5,6-Dihydrouridine5,6-DihydrouridineME65080194312-1.767733-
5,7-nonadienoicacid5,7-Nonadienoic acidME650802--1.1939015-
5,7-nonadienoicacid+1.14116495,7-Nonadienoic acidME650803--1.1411649-
5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2...-ME650804266934-2.958436-
5beta-cholestane5beta-CholestaneME65080510202-2.7904081-
5-Ethyl-5-(1-methyl-3-carboxypropyl)barbituricacid-ME650806--2.8271143-
5-Hydroxypyrazinamide5-HydroxypyrazinamideME650807151823C019562.968515-
5-Methylcytosine5-MethylcytosineME65080865040C023765.125947-
5'-Methylthioadenosine5'-MethylthioadenosineME650809439176C001701.9872547-
5'-Methylthioadenosine+2.02723435'-MethylthioadenosineME650810439176C001702.0272343-
5-oxo-7-decynoicacid5-Oxo-7-Decynoic acidME6508115312701-1.1634408-
5-S-Cysteinyldopamine5-S-CysteinyldopamineME650812122084-1.1335433-
6,8-dihydroxy-octanoicacid6,8-Dihydroxyoctanoic acidME650813--1.7909453-
6-Formylindolo[3,2-B]carbazole6-Formylindolo[3,2-B]carbazoleME6508141863-5.4312034-
6-hydroxy-2-hexynoicacid6-Hydroxy-2-hexynoic acidME6508155312826-2.0531142-
7alpha-(Thiomethyl)spironolactone-ME650816--1.2550132-
7-Aminoclonazepam7-AminoclonazepamME650817188298-2.0696318-
7-Desmethylprazosin-ME650818--2.065095-
8-Amino-7-oxononanoate8-Amino-7-oxononanoic acidME65081925244029C010921.4420108-
8-AminoCaprylicacid8-Aminooctanoic acidME65082066085-6.692213-
8-AminoCaprylicacid+6.14625848-Aminooctanoic acidME65082166085-6.1462584-
8-Hydroxypromazine-ME650822--3.0588772-
8-methoxy-13-hydroxy-9,11-octadecadienoicacid8-Methoxy-13-hydroxy-9,11-octadecadienoic acidME6508235283022-1.1073674-
9-amino-nonanoicacid9-Aminononanoic acidME650824136877-4.493635-
9-hexadecen-1-ol9-Hexadecen-1-olME6508255283282-3.9863882-
9-oxo-2E-decenoicacid9-Oxo-2E-decenoic acidME650826--1.1308458-
9-oxo-2E-decenoicacid+1.13822919-Oxo-2E-decenoic acidME650827--1.1382291-
9-pentadecen-1-ol9-Pentadecen-1-olME6508285283299-3.9669402-
(9R,13R)-1a,1b-dihomo-jasmonicacid-ME6506755716900-1.0184582-
ACECLIDINEAceclidineME6508291979D027501.4386431-
AcetamideAcetamideME650830178C062441.9022491-
Acetamide+2.171166AcetamideME650831178C062442.171166-
Acetamide+2.8501768AcetamideME650832178C062442.8501768-
AcetoinAcetoinME650833179C008101.1056228-
Acetoin+1.1832042AcetoinME650834179C008101.1832042-
Acetoin+1.2121301AcetoinME650835179C008101.2121301-
Acetoin+1.6291414AcetoinME650836179C008101.6291414-
ACETYLTYROSINEETHYLESTER-ME650837--1.9412985-
AcipimoxAcipimoxME65083839880-2.1824121-
AcrylicacidAcrylic acidME6508396581C005112.5108657-
AdenineAdenineME650840190C001473.5001926-
a-GlucoseGlucoseME6508415793C002672.7249827-
AlaLeuAla-LeuME650842259583-7.0966578-
AlanineDimer-ME650843--4.5637074-
Allocortol-ME650844--1.151882-
Allopurinol-1-ribonucleoside-ME650845--2.8979604-
AllysineAllysineME650846207C014752.0637162-
alpha-Ketopantoicacid2-Dehydropantoic acidME650847--1.0995847-
alpha-Ketopantoicacid+1.8461472-Dehydropantoic acidME650848--1.846147-
AMBELLINEAmbellineME650849494154C085172.0679374-
Anandamide(20:2,n-6)Eicosadienoyl-EAME6508505283444-1.1251303-
Anandamide(20:2,n-6)+1.2057526Eicosadienoyl-EAME6508515283444-1.2057526-
ANCITABINEAncitabineME65085225051-3.4031243-
ARECOLINEArecolineME6508532230C101291.4809891-
ArgGluGluArg-Glu-GluME650854--1.0864376-
AsnAspHisAsn-Asp-HisME650855--2.793923-
AspHisCysAsp-His-CysME650856--1.9411781-
AspSerTrpAsp-Ser-TrpME650857--2.0612695-
AtenololAtenololME6508582249C068331.0767765-
AVOCADENEACETATE-ME650859--1.1454145-
AVOCADENEACETATE+2.1598163-ME650860--2.1598163-
Barbital5,5-Diethylbarbituric acidME6508612294-2.0813613-
BenserazideBenserazideME65086226964-3.4553032-
BERGENINBergeninME65086366065C099192.0719745-
beta-Alaninebeta-AlanineME650864239C000996.9533415-
beta-vinylacrylicacidbeta-Vinyl acrylic acidME650865642034-2.3251603-
beta-vinylacrylicacid+2.5160997beta-Vinyl acrylic acidME650866642034-2.5160997-
Betaxolol(hydroxylation)-ME650867--1.1520224-
bicyclo-PGE2Bicyclo-PGE2ME6508685283043-4.9779577-
BilirubinBilirubinME6508695280352C004861.053295-
Bis(2-hydroxypropyl)amine-ME650870--4.872213-
Bis(2-hydroxypropyl)amine+5.2876635-ME650871--5.2876635-
Bis(2-hydroxypropyl)amine+5.4374814-ME650872--5.4374814-
Bis(2-hydroxypropyl)amine+5.586841-ME650873--5.586841-
Bis(2-hydroxypropyl)amine+5.7725563-ME650874--5.7725563-
B-Octylglucosidebeta-OctylglucosideME6508755326987-1.1517392-
B-ureidoisobutyricacid-ME650876--4.1834793-
C17SphinganineC17 SphinganineME6508773247037-4.000719-
CadaverineCadaverineME650878273C016724.14774-
Cadaverine+2.9010873CadaverineME650879273C016722.9010873-
CaffeineCaffeineME6508802519C074811.283056-
carisoprodolCarisoprodolME6508812576C079279.42144-
cefamandolenafate-ME650882--2.051966-
ChlorambucilChlorambucilME6508832708C069002.0694578-
Chloramphenicolalcohol-ME650884--2.9011784-
ClofazimineClofazimineME6508852794C069152.075692-
CreatineCreatineME650886586C003006.9535637-
CreatinineCreatinineME650887588C007913.9838839-
Creatinine+4.0809956CreatinineME650888588C007914.0809956-
Creatinine+6.952171CreatinineME650889588C007916.952171-
Creatinine+6.9548173CreatinineME650890588C007916.9548173-
cyclohexylammoniumCyclohexylamineME650891--2.7503557-
cyclohexylammonium+4.5735426CyclohexylamineME650892--4.5735426-
cyclohexylammonium+4.575918CyclohexylamineME650893--4.575918-
cyclohexylammonium+4.9548774CyclohexylamineME650894--4.9548774-
CyclopenthiazideCyclopenthiazideME6508952904-2.889591-
CysAsnThrCys-Asn-ThrME650896--5.443667-
CytarabineCytarabineME6508976253C029613.9483743-
CytosineCytosineME650898597C003802.1924202-
Cytosine+3.4505904CytosineME650899597C003803.4505904-
Cytosine+3.9714646CytosineME650900597C003803.9714646-
D-1-Piperideine-2-carboxylicacidD-1-Piperideine-2-carboxylic acidME6509011194C012582.064831-
D-4-HydroxyphenylglycineD-4-HydroxyphenylglycineME65090289853C034931.6808326-
DALBERGIONE,4-METHOXY-4'-HYDROXY--ME650903--3.2476592-
DeoxyadenosineDeoxyadenosineME65090413730C005592.0710545-
Desmethylnimodipine-ME650905--1.0483015-
D-GlucoseGlucoseME6509065793C000311.4376115-
D-HomoserineD-HomoserineME6509072724170-3.895079-
DiazepamDiazepamME6509083016C069482.0690424-
DiethanolamineDiethanolamineME6509098113C067725.4951634-
Diethanolamine+5.564596DiethanolamineME6509108113C067725.564596-
Diethanolamine+5.6714797DiethanolamineME6509118113C067725.6714797-
Diethanolamine+5.748325DiethanolamineME6509128113C067725.748325-
Diethanolamine+5.846524DiethanolamineME6509138113C067725.846524-
Diethylpropion(metaboliteXIGlucuronide)-ME650914--2.0646708-
DihydroceramideC2-ME650915--1.1867344-
DihydrolevobunololDihydrolevobunololME650916162349-1.0526448-
DIHYDROROTENONEDihydrorotenoneME65091773068-2.0640757-
Dihydroxyacetone(glycerone)DihydroxyacetoneME650918670C001842.6598465-
Dihydroxylycopene/OH-RhodopinDihydroxylycopeneME65091914502754-0.9843983-
dimethylsulfoxideDimethyl sulfoxideME650920679C111431.845231-
Dinorpromazine-ME650921--3.0671084-
DIPLOSALSALATE-ME650922--1.1935428-
DistearylphosphatidylethanolaminePE 18:0/18:0ME650923447078-5.013603-
D-LeucicacidD-Leucic acidME650924439960C032641.6581211-
D-Leucicacid+1.786733D-Leucic acidME650925439960C032641.786733-
D-Leucicacid+2.1470613D-Leucic acidME650926439960C032642.1470613-
dodecanamideDodecanamideME65092714256C138311.1358176-
D-ProlineD-ProlineME650928145742C001481.1703095-
D-Proline+1.2886649D-ProlineME650929145742C001481.2886649-
(E)-2-Methylglutaconicacid2-Methylglutaconic acidME650676--2.3901544-
(E)-2-Methylglutaconicacid+2.41717342-Methylglutaconic acidME650677--2.4171734-
(E)-2-Methylglutaconicacid+2.64663482-Methylglutaconic acidME650678--2.6466348-
(E)-2-Methylglutaconicacid+2.7965642-Methylglutaconic acidME650679--2.796564-
(E)-2-Methylglutaconicacid+7.19633442-Methylglutaconic acidME650680--7.1963344-
EB1213-ME65093024779651-1.0182985-
EcgonineEcgonineME650931443003C108586.5920157-
EPICATECHINPENTAACETATE-ME650932--2.0700083-
epsilon-CaprolactamEpsilon-caprolactamME6509337768C065931.410332-
epsilon-Caprolactam+6.254129Epsilon-caprolactamME6509347768C065936.254129-
EstronesulfateEstrone 3-sulfateME6509353001028C025382.0368505-
EthacrynicacidM1Ethacrynic acidME650936--2.8695812-
Ethambutolaldehyde-ME650937--6.662233-
EthanolamineEthanolamineME650938700C001895.688696-
Ethanolaminephosphate(Phosphoethanolamine)PhosphoethanolamineME6509391015C003462.1348555-
EthosuximideEthosuximideME6509403291C075051.5741514-
Ethosuximide+2.087851EthosuximideME6509413291C075052.087851-
EthyleneglycolEthylene glycolME650942174C013801.9979451-
FISETINIDOLFisetinidolME650943442397C097351.9527029-
Fluoresceinmonoglucuronide-ME650944--1.9473327-
fluphenazineenanthate-ME650945--1.1140857-
Formimino-L-glutamicacidFormiminoglutamic acidME650946--2.8815124-
Formimino-L-glutamicacid+5.156737Formiminoglutamic acidME650947--5.156737-
FurafyllineFurafyllineME6509483433-3.0534375-
GABOXADOL-ME6509493448C136937.3445373-
Galalpha1-3Galbeta1-4GlcNAcbeta-Sp-ME650950--1.1727678-
Galbeta1-4GlcNAcbeta-Sp-ME650951--1.0944753-
Galbeta1-4GlcNAcbeta-Sp+1.1554335-ME650952--1.1554335-
gamma-Aminobutryicacidgamma-Aminobutyric acidME650953119C003341.7883953-
GlnHisPheGln-His-PheME650954--1.1402742-
GlnLysGluGln-Lys-GluME650955--1.1261076-
GlnProLysGln-Pro-LysME650956--1.797374-
GlucosamineGlucosamineME650957441477C003292.77261-
GluGlnAsnGlu-Gln-AsnME650958--2.909095-
Glutamicacidg-semialdehydeD-Glutamic acidME65095923327C002172.5435653-
Glutaral(Glutaraldehyde)GlutaralME6509603485C125181.1516403-
Glutaral(Glutaraldehyde)+1.3310467GlutaralME6509613485C125181.3310467-
Glutaral(Glutaraldehyde)+1.4975418GlutaralME6509623485C125181.4975418-
Glutaral(Glutaraldehyde)+2.2141192GlutaralME6509633485C125182.2141192-
GlutarylglycineGlutarylglycineME65096423592950-2.5022757-
Glycyl-L-leucineGly-LeuME65096592843C021552.1221306-
GlyGlyAspGly-Gly-AspME650966--7.2766438-
GlyGlyGlyGly-Gly-GlyME65096711161-2.0779502-
GlyLysSerGly-Lys-SerME650968--1.0372667-
GlymidineGlycodiazineME6509699565C127913.8564415-
GPEtn(13:0/15:0)[U]PE 13:0/15:0*ME650970--1.082086-
GPEtn(18:1(11Z)/18:1(9Z))[U]PE 18:1(11Z)/18:1(9Z)ME650971--1.5878775-
GPEtn(18:1(11Z)/18:1(9Z))[U]+1.866684PE 18:1(11Z)/18:1(9Z)ME650972--1.866684-
GPEtn(18:1(11Z)/18:1(9Z))[U]+2.269305PE 18:1(11Z)/18:1(9Z)ME650973--2.269305-
GPEtn(18:1(11Z)/18:1(9Z))[U]+2.4521847PE 18:1(11Z)/18:1(9Z)ME650974--2.4521847-
GPEtn(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[U]PE 20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)*ME650975--5.330537-
GPEtnNMe(18:1(9Z)/18:1(9Z))[U]-ME650976--5.1205587-
GPIns(16:0/18:1(9Z))PI 16:0/18:1(9Z)ME650977--3.1381605-
GPIns(16:0/18:1(9Z))+2.818267PI 16:0/18:1(9Z)ME650978--2.818267-
GPIns(17:0/14:1(9Z))PI 17:0/14:1(9Z)ME650979--1.075794-
Granisetronmetabolite1-ME650980--1.215792-
GRAYANOTOXINIGrayanotoxin IME65098114060930-1.1808954-
GuanidinosuccinicAcidGuanidinosuccinic acidME650982439918C031395.7823167-
GUVACINEGuvacineME65098311957555C101495.383943-
HAEMATOXYLINHaematoxylinME650984442514C099312.048734-
HarmalolHarmalolME6509855353656C065370.74749684-
Harmalol+1.3159521HarmalolME6509865353656C065371.3159521-
HydromorphoneHydromorphoneME6509873648C070421.1200658-
Hydroxyhydroquinone1,2,4-TrihydroxybenzeneME65098810787C028142.358413-
Hydroxyhydroquinone+2.4457461,2,4-TrihydroxybenzeneME65098910787C028142.445746-
Hydroxylysine5-HydroxylysineME6509901029C012112.141262-
HypoxanthineHypoxanthineME650991790C002622.661659-
Hypoxanthine+2.7886465HypoxanthineME650992790C002622.7886465-
Hypoxanthine+2.8924232HypoxanthineME650993790C002622.8924232-
IleAlaIle-AlaME650994--7.660703-
IndoleacrylicacidIndoleacrylic acidME65099515030923C003315.4290786-
Indoleacrylicacid+5.5617023Indoleacrylic acidME65099615030923C003315.5617023-
IndospicineIndospicineME650997108010C082886.226758-
isoamylnitrite-ME650998--1.780159-
isoamylnitrite+1.4061962-ME650999--1.4061962-
isoamylnitrite+6.4072356-ME651000--6.4072356-
IsobutylglycineN-IsobutylglycineME651001--5.433171-
Isobutyrylglycinemethylester-ME651002--2.0881338-
IsoleucineIsoleucineME6510036306C004074.3696966-
Isoleucine+5.8270445IsoleucineME6510046306C004075.8270445-
IsoniazidIsoniazidME6510053767C070541.293658-
ISOPIMPINELLINIsopimpinellinME65100668079C021622.8305004-
IsoquinolineIsoquinolineME65100757417613C063233.7790372-
ISOSAFROLEIsosafroleME651008637796C104721.039306-
ISOSAFROLE+1.0990015IsosafroleME651009637796C104721.0990015-
L-4-Hydroxy-3-methoxy-a-methylphenylalanine-ME651010--2.0608318-
L-Alaninen-butylesterArabinonic acidME651011--7.19878-
L-arabitolL-ArabitolME651012439255C005322.5139132-
L-DOPADOPAME6510136047C003551.5873882-
L-DOPA+1.5934027DOPAME6510146047C003551.5934027-
LeucineLeucineME6510156106C001231.4374928-
Leucine+1.5613806LeucineME6510166106C001231.5613806-
Leucine+5.754839LeucineME6510176106C001235.754839-
LeuThrLeu-ThrME651018--1.1866603-
LEVULINICACID,3-BENZYLIDENYL--ME651019--1.0380838-
L-Glutamicaciddibutylester-ME651020--6.3878565-
L-Glutamicacidn-butylester-ME651021--7.1964226-
LidocaineLidocaineME6510223676C070733.362667-
LinoleamideLinoleamideME6510236435901-1.1948909-
LUPANYLACID-ME651024--2.0405357-
LysAsnProLys-Asn-ProME651025--5.989488-
LysLeuSerLys-Leu-SerME651026--0.9916671-
LysTrpProLys-Trp-ProME651027--1.7056735-
MannitolMannitolME6510286251C003923.3243914-
MeadAcid-EAMead acid-EAME65102916061185-1.1878605-
MELOXICAMMeloxicamME65103054677470C081695.6432877-
Meradimate-ME651031--2.1065245-
Meradimate+2.886999-ME651032--2.886999-
MetAlaHisMet-Ala-HisME651033--2.322311-
MetAlaHis+2.5042598Met-Ala-HisME651034--2.5042598-
MethionineMethionineME6510356137C000733.3022783-
Methionine+5.8419194MethionineME6510366137C000735.8419194-
MetHisLysMet-His-LysME651037--1.0853088-
METHOXYVONEMethoxyvoneME6510384119-2.172449-
MethylglyoxalPyruvaldehydeME651039880C005462.4076753-
Methylglyoxal+2.7206578PyruvaldehydeME651040880C005462.7206578-
Methylo-methoxyhippuricacid-ME651041--2.8158314-
monodesmethylchlorpheniramine-ME651042--1.1080842-
monodesmethylchlorpheniramine+1.789466-ME651043--1.789466-
MYCOPHENOLICACIDMycophenolic acidME65104449849463-1.360756-
myo-InositolMyo-inositolME651045892C001372.0167408-
myo-Inositol+2.8432112Myo-inositolME651046892C001372.8432112-
myo-Inositol+2.9682543Myo-inositolME651047892C001372.9682543-
MyristaldehydeMyristaldehydeME65104831291-4.017241-
N-(1,1-dimethyl-2-hydroxy-ethyl)arachidonoylamine-ME6510495283404-1.1511046-
N1-AcetylspermidineN1-AcetylspermidineME651054496C006128.6673765-
N1,N4-Diacetylsulfanilamide-ME651053--1.088276-
N2,N2-DimethylguanosineN2,N2-DimethylguanosineME65105592919-3.4171789-
N-Acetyl-p-benzoquinonimine-ME651056--1.7037836-
NalidixicacidNalidixic acidME6510574421C050792.0417826-
N-Didesethylquinagolidesulfate-ME651058--4.0437055-
Ne-Methyl-L-lysineN(6)-MethyllysineME651059164795C027282.877624-
NetilmicinNetilmicinME651060441306C076574.15053-
NevirapineNevirapineME6510614463C072631.4974022-
N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine-ME651062--5.1963625-
n-HexanoicAcidCaproic acidME6510638892C015851.2316804-
N-HISTIDYL-2-AMINONAPHTHALENE(betaNA)-ME651064--1.091744-
NiacinamideNiacinamideME651065936C001531.6127497-
Niacinamide+6.1205544NiacinamideME651066936C001536.1205544-
NitrosobenzeneNitrosobenzeneME65106711473C068762.3726754-
N-Methyl-2-pyridone-5-carboxamide(Nudifloramide)-ME651068--1.9226354-
N-Methyl-2-pyridone-5-carboxamide(Nudifloramide)+1...-ME651069--1.9801685-
n-methylnicotinamideN-MethylnicotinamideME65107064950-6.033447-
N,N-Didemethylchlorpromazine-ME651050--2.929534-
N,N-dimethylhistidineN,N-DimethylhistidineME651051440274C042594.701541-
N,N-Dimethyltryptamine(DMT)DimethyltryptamineME6510526089C083024.1507707-
NorpropoxypheneNorpropoxypheneME65107118804-5.6284795-
Norpropoxyphene+5.748672NorpropoxypheneME65107218804-5.748672-
N-propyl-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetrae...-ME6510735283428-1.2009101-
NYLIDRINNYLIDRINME65107413320-2.1449049-
OctaneOctaneME65107553627487C013876.953049-
OctanoicAcidCaprylic acidME651076379C064231.1346442-
o-Hydroxyaniline2-AminophenolME6510775801C019876.0220594-
OXYQUINOLINEQuinolin-8-olME6510781923C194341.1714046-
p-Aminobenzoicacidp-Aminobenzoic acidME651079978C005686.692587-
PantothenicAcidPantothenic acidME651080988C008642.5324152-
PentamidinePentamidineME6510814735C074201.1574819-
PGE2alphadimethylaminePGE2alpha dimethyl amineME6510825283101-1.169801-
PhenylalaninePhenylalanineME6510836140C000795.6434836-
Phenylethylmalonamide(PEMA)PhenylethylmalonamideME65108423611C074992.9208274-
PhenylmethylmethylketonePhenylacetoneME6510857678C155121.0930887-
PhosphoricacidPhosphoric acidME6510861004C000091.0743574-
PhthalicacidMono-2-ethylhexylEsterMonoethylhexyl phthalic acidME65108720393C033431.036353-
p-HYDROXYCINNAMALDEHYDE(E)-3-(4-Hydroxyphenyl)-2-propenalME651088641301C056081.1381032-
p-Hydroxyfelbamatep-HydroxyfelbamateME6510899921310C165843.0563953-
PinacidilPindacME65109055329C137296.5456667-
Pinacidil+1.399643PindacME651091--1.399643-
Pinacidil-N-Oxide-ME651092--7.3631744-
Poloxalene-ME65109324751-1.289573-
PregnenolonesulfatePregnenolone sulfateME651094152971C180441.0708743-
ProHisPro-HisME651095--5.8476796-
ProlineProlineME651096145742C001481.62507-
Proline+6.318923ProlineME651097145742C001486.318923-
PromazinePromazineME651098657285C073796.1344237-
PROPOXURPropoxurME6510994944C143341.3740437-
ProProPro-ProME651100--2.1635835-
ProValPro-ValME651101--2.8638191-
PteridinePteridineME65110257421628C075812.4102843-
PTERIN-6-CARBOXYLICACIDPterin-6-carboxylic acidME65110370361-2.320782-
PyrazinoicacidPyrazine-2-carboxylic ccidME65110457429767-2.180702-
PyridinePyridineME6511051049C007471.2696503-
PyridoxaminePyridoxamineME6511061052C005341.5767353-
Pyridoxamine+1.8529507PyridoxamineME6511071052C005341.8529507-
PyroglutamicacidPyroglutamic acidME6511087405C018795.8467355-
Pyroglutamicacid+6.857936Pyroglutamic acidME6511097405C018796.857936-
QH2Ubiquinol-2ME6511105280344C003901.0332882-
QUERCETINTETRAMETHYL(5,7,3',4')ETHER-ME651111--2.0440757-
QueuineQueuineME651112114881C014496.171525-
QuinoneQuinoneME6511134650C004722.6086233-
Quinone+2.749271QuinoneME6511144650C004722.749271-
resorcinolsulfoxide-ME651115--2.3868895-
RibothymidineRibothymidineME651116445408-1.5422549-
RO40-5966(MethylmibefradilMetabolite)-ME651117--1.1083223-
ROSIGLITAZONERosiglitazoneME65111877999D005962.0450335-
ROXITHROMYCINRoxithromycinME6511195106C131735.7121305-
SaccharopineSaccharopineME651120160556C004491.0656519-
SecobarbitalSecobarbitalME65112114148199-1.0997653-
SerArgSerSer-Arg-SerME651122--2.0653992-
SerTrpArgSer-Trp-ArgME651123--1.1766553-
SIBUTRAMINESibutramineME65112464764C072471.2062917-
sn-1,2-DioctanoylglycerolDG 8:0_8:0ME651125148879-1.1091987-
SuccinicanhydrideSuccinic anhydrideME6511267922C195242.4084113-
SUCCINYLSULFATHIAZOLESuccinylsulfathiazoleME6511275315C117452.9261937-
SulfaquinoxalineSulfaquinoxalineME6511285338-2.3641233-
Sulfaquinoxaline+2.4875205SulfaquinoxalineME6511295338-2.4875205-
Sulfaquinoxaline+2.8356538SulfaquinoxalineME6511305338-2.8356538-
SulisobenzoneSulisobenzoneME65113119988-3.3184824-
TerephthalicacidTerephthalic acidME6511327489C063371.0190651-
TetrahydrofuranTetrahydrofuranME6511338028-1.2088027-
TG(17:2(9Z,12Z)/18:0/22:3(10Z,13Z,16Z))[iso6]TG 17:2(9Z,12Z)/18:0/22:3(10Z,13Z,16Z)*ME6511349544800-5.4887276-
TheobromineTheobromineME6511355429C074801.3522032-
ThymineThymineME6511361135C001781.533506-
TranexamicacidTranexamic acidME651137-C125351.5735675-
Tranexamicacid+1.6785449Tranexamic acidME651138-C125351.6785449-
Tranexamicacid+6.7117825Tranexamic acidME651139-C125356.7117825-
TrimethylamineTrimethylamineME6511401146C005655.749361-
TrimethylamineN-oxideTrimethylamine N-oxideME6511411145C011041.8094199-
TriparanolTriparanolME651142--6.746489-
TrolamineTriethanolamineME6511437618C067715.6840854-
TROMETHAMINE2-Amino-2-methylol-propane-1,3-diolME651144--5.8385367-
TuberonicacidTuberonic acidME6511456443968-6.634366-
TyrosineTyrosineME6511466057C000825.8325195-
TyrProTyr-ProME651147--1.2291903-
TyrTyrThrTyr-Tyr-ThrME651148--1.1997707-
UracilUracilME6511491174C001061.6304936-
UreaUreaME6511501176C000862.0005844-
Urea+5.5551605UreaME6511511176C000865.5551605-
Urea+5.805285UreaME6511521176C000865.805285-
URETHANEEthyl carbamateME651153--2.540771-
URETHANE+4.806315Ethyl carbamateME651154--4.806315-
UridineUridineME6511556029C002992.1803114-
Uridine+3.6324756UridineME6511566029C002993.6324756-
UrocanicacidUrocanic acidME651157736715C007851.6775521-
Urocanicacid+2.9059389Urocanic acidME651158736715C007852.9059389-
URSINICACID-ME651159--5.5670667-
VALERYLSALYCILATE-ME651160--1.0469706-
ValineValineME6511616287C001831.7190979-
Valine+6.607372ValineME6511626287C001836.607372-
VidarabineVidarabineME65116332326C071952.9064136-
VigabatrinVigabatrinME6511645665C075001.3712684-
Vigabatrin+3.9734793VigabatrinME6511655665C075003.9734793-
VisnaginVisnaginME6511666716C090492.03279-
ZalcitabineZalcitabineME65116724066C072072.4351428-


Analysis: MS negative ion mode/C18

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-(6-[5]-ladderane-hexanoyl)-2-(8-[3]-ladderane-oc...-ME65117124779538-0.85106486-
1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-oct...-ME65117224778515-0.85814697-
1alpha,25-dihydroxy-11alpha-phenylvitaminD3/1alpha...-ME6511739547632-14.144862-
1-Aminocyclopropane-1-carboxylicacid1-Aminocyclopropanecarboxylic acidME651174535C012341.0108675-
1-Hydroxy-2-naphthoicacid1-Hydroxy-2-naphthoateME6511756844C032031.3266282-
1-Hydroxy-2-naphthoicacid-1.39240781-Hydroxy-2-naphthoateME6511766844C032031.3924078-
1-Hydroxy-2-naphthoicacid-1.55571641-Hydroxy-2-naphthoateME6511776844C032031.5557164-
1-Hydroxy-2-naphthoicacid-2.96639751-Hydroxy-2-naphthoateME6511786844C032032.9663975-
1-Hydroxy-2-naphthoicacid-3.2492211-Hydroxy-2-naphthoateME6511796844C032033.249221-
2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyaceticac...-ME651180--0.82679945-
2,3-Dioxogulonicacid-ME651181--1.2578104-
2,4-DINITROPHENOL2,4-DinitrophenolME6511827321C024966.6743946-
2,5-Dimethoxycinnamicacid2,5-Dimethoxycinnamic acidME651183697594-0.90194654-
2-Amino-3-hydroxy-5-nitrobenzophenone-ME651184--0.9208963-
2-amino-4'-hydroxy-Propiophenone-ME651185--3.2346947-
2-Furoicacid2-Furoic acidME6511866919C015461.2533321-
2-Furoicacid-1.04007042-Furoic acidME6511876919C015461.0400704-
2-Furoicacid-1.4185442-Furoic acidME6511886919C015461.418544-
2H-1-Benzopyran-6-aceticacid,7-hydroxy-8-methoxy-2...-ME651189--0.944337-
2H-Indol-2-one,4-[2-(dipropylamino)ethyl]-1,3-dihy...-ME651190--11.223877-
2-Hydroxyethanesulfonate2-HydroxyethanesulfonateME6511917866C051230.8857794-
2-Hydroxyethinylestradiol2-HydroxyethinylestradiolME651192--10.128798-
2-Hydroxyethinylestradiol-10.3324432-HydroxyethinylestradiolME651193--10.332443-
2-Keto-glutaramicacid2-Keto-glutaramic acidME65119448C009401.0136552-
2-Methyl-3-ketovalericacid2-Methyl-3-ketovaleric acidME651195189028-3.7412422-
2-Methyl-3-ketovalericacid-3.94065262-Methyl-3-ketovaleric acidME651196189028-3.9406526-
2-propyl-tridecanoicacid2-Propyl-tridecanoic acidME651197--14.144142-
2-Pyrrolidinone2-PyrrolidinoneME65119812025C111181.1036961-
3-Amino-3-(4-hydroxyphenyl)propanoatebeta-TyrosineME651201440311C043681.7681946-
3-(a-Naphthoxy)lacticacid-ME651199--1.2951748-
3-Dehydroquinicacid3-DehydroquinateME651202439351C009441.6696038-
3-Deoxy-D-glycero-D-galacto-2-nonulosonicacid3-Deoxy-D-glycero-D-galacto-2-nonulosonic acidME65120310869261-2.9536462-
3-(Imidazol-4-yl)-2-oxopropylphosphateImidazole acetol-phosphateME651200792C012671.9228262-
3-Methylpimelicacid3-Methylpimelic acidME65120421510350-5.046156-
3-Methylsubericacid3-Methylsuberic acidME65120512346696-5.7627726-
4,4-Bis(p-fluorophenyl)butyricacid-ME651206--0.9878153-
4,8-dimethyl-dodecanoicacid4,8-Dimethyl-dodecanoic acidME651207--13.080509-
4-Amino-7-chloroquinoline4-Amino-7-chloroquinolineME65120894711-3.0833776-
,4-DihydroxyphenylpropionicacidDihydroxyphenylpropionic acidME651170192095C104473.7348475-
4-Hydroxytacrine-ME651209--4.8963957-
4-Methylumbelliferylbeta-D-glucuronide-ME651210--0.899474-
5-[2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethyl...-ME651212--9.645396-
5,6-Dihydrouridine5,6-DihydrouridineME65121194312-1.2630919-
6,7-DICHLORO-3-HYDROXY-2-QUINOXALINECARBOXYLICACID6,7-Dichloro-3-hydroxy-2-quinoxalinecarboxylicacidME6512133018579-0.7754543-
6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,2...-ME651214--10.138177-
6-Hydroxynicotinicacid6-Hydroxynicotinic acidME65121572924C010206.1899753-
6-Methoxy-2-naphthylaceticacid6-Methoxy-2-naphthylaceticacidME65121610398394-3.2802277-
7-hydroxy-10E,16-heptadecadien-8-ynoicacid-ME6512175312811-11.999046-
8-hydroxymianseringlucuronide-ME651218--3.2341685-
9(S)-HODE-d49S-HODEME65121953394393-12.079377-
AcetazolamideAcetazolamideME6512201986C068050.8871066-
AcetoaceticacidAcetoacetic acidME65122196C001640.90567994-
Acetoaceticacid-1.2563984Acetoacetic acidME65122296C001641.2563984-
AcetoinAcetoinME651223179C008103.235284-
Acetoin-3.5720763AcetoinME651224179C008103.5720763-
Acetylaminodantrolene-ME651225--0.9123739-
AcipimoxAcipimoxME65122639880-1.2332973-
a-hydroxybutyrate2-Hydroxybutyric acidME651227--2.6810246-
a-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME651228--3.247896-
a-hydroxyisovalerate-3.57430962-Hydroxy-3-methylbutyric acidME651229--3.5743096-
AlaPheArgAla-Phe-ArgME651230--14.143961-
alpha-hydroxyisobutyrate2-Hydroxyisobutyric acidME65123111671-2.2812312-
alpha-hydroxyisobutyrate-1.25962712-Hydroxyisobutyric acidME65123211671-1.2596271-
alpha-hydroxyisobutyrate-2.53888582-Hydroxyisobutyric acidME65123311671-2.5388858-
altretamineAltretamineME6512342123-8.053266-
ANABASAMINEAnabasamineME651235161313-13.078866-
ArginineArginineME6512366322C000620.8697559-
AsnGlnGlnAsn-Gln-GlnME651237--5.6766734-
AspAspAsp-AspME651238--0.9521884-
AspAsp-0.9946096Asp-AspME651239--0.9946096-
AspGluAsp-GluME651240--1.0007945-
AtovaquoneAtovaquoneME65124174989C068350.9138949-
BENZANTHRONE-ME651242--2.5236125-
BENZANTHRONE-2.6784797-ME651243--2.6784797-
BENZANTHRONE-3.2888675-ME651244--3.2888675-
BENZANTHRONE-3.462548-ME651245--3.462548-
BENZANTHRONE-3.5734656-ME651246--3.5734656-
BENZANTHRONE-3.7885036-ME651247--3.7885036-
beta-Alaninebeta-AlanineME651248239C000990.87303925-
beta-Alanine-0.95868075beta-AlanineME651249239C000990.95868075-
beta-Alanine-2.1040177beta-AlanineME651250239C000992.1040177-
beta-D-Glucopyranosiduronicacid,2-(1H-indol-4-ylox...-ME651251--10.1643095-
beta-D-Glucopyranosiduronicacid,2-(1H-indol-4-ylox...-ME651252--10.241287-
beta-hydroxybutyrate3-Hydroxybutyric acidME651253441C010893.4044995-
b-GlucoseGlucoseME65125464689C002213.7114253-
BiotinamideBiotin amideME65125583831C018932.3030474-
BromopyruvicacidBromopyruvicacidME65125670684-0.8256496-
B-ureidoisobutyricacid-ME651257--0.8730234-
Ceramide(d18:1/26:1(17Z))Cer 18:1;O2/26:1(17Z)ME6512595283569C001950.8280088-
Cer(d18:0/18:0)Cer 18:0;O2/18:0ME6512585283573-0.8430583-
CerP(d18:1/22:0)CerP 18:1;O2/22:0ME6512605283585-0.8424859-
ChloralhydrateChloral hydrateME6512612707C068990.83854544-
ChlorogenicacidChlorogenic acidME6512621794427C008520.9023574-
CilastatinCilastatinME6512636435415C016753.2344387-
cis-3-(6-Hydroxy-7-methoxy-5-benzofuranyl)acrylica...-ME651264--0.9441556-
cis-3-(6-Hydroxy-7-methoxy-5-benzofuranyl)acrylica...-ME651265--0.9427811-
cis-3-(6-Hydroxy-7-methoxy-5-benzofuranyl)acrylica...-ME651266--1.3130308-
CitraconicacidCitraconic acidME651267643798C022261.0285413-
clavuloneIClavulone IME6512685282264C1381010.676037-
CreatineCreatineME651269586C003000.95314735-
CreatinineCreatinineME651270588C007910.9702255-
cysteineCysteineME651271594C000971.010082-
D1-2-Hydroxymethylethisterone-ME651272--11.180433-
D1-2-Hydroxymethylethisterone-11.336955-ME651273--11.336955-
D1-2-Hydroxymethylethisterone-11.481426-ME651274--11.481426-
D-BiotinBiotinME651275171548C001204.5067873-
DehydroascorbicacidL-Dehydroascorbic acidME651276210328C004251.258288-
DeoxyriboseDeoxyriboseME6512779828112C018011.2875857-
Deoxyribose-2.4220703DeoxyriboseME6512789828112C018012.4220703-
Deoxyuridinemonophosphate(dUMP)dUMPME65127965063C003651.2872012-
D-HomoserineD-HomoserineME6512802724170-0.8892795-
DiacetylDiacetylME651281650C007410.8991928-
Diacetyl-1.0001581DiacetylME651282650C007411.0001581-
Diacetyl-1.2288649DiacetylME651283650C007411.2288649-
DICHLORODIPHENYLTRICHLOROETHANEClofenotaneME6512843036C046230.80124146-
DihydromyricetinDihydromyricetinME65128512306070C029061.249543-
Dihydroxyacetone(glycerone)DihydroxyacetoneME651286670C001840.9065244-
Dihydroxyacetone(glycerone)-1.2817216DihydroxyacetoneME651287670C001841.2817216-
Dihydroxyacetone(glycerone)-1.3654007DihydroxyacetoneME651288670C001841.3654007-
Dihydroxyacetone(glycerone)-1.4241207DihydroxyacetoneME651289670C001841.4241207-
Diphenylmethylphosphineoxide-ME651290--2.6367266-
EllagicacidEllagic acidME6512915281855C107883.0460138-
EmbelinEmbelinME6512923218C103428.976146-
Embelin-10.833458EmbelinME6512933218C1034210.833458-
Embelin-14.146105EmbelinME6512943218C1034214.146105-
Embelin-9.5837EmbelinME6512953218C103429.5837-
EPIAFZELECHIN(2R,3R)(-)-ME651296--2.684248-
ErythromycinErythromycinME65129712560C080310.8438616-
ethylmalonicacidEthylmalonic acidME65129811756-3.2349224-
FenofibrateFenofibrateME6512993339C075862.994328-
Fenoterolsulfate-ME651300--3.263487-
Furan2,5-dicarboxylicacid2,5-Furandicarboxylic acidME651301--1.2569518-
GlucoheptonicacidGlucoheptonic acidME65130225588-0.87667054-
GlutaconicacidGlutaconic acidME6513035280498C022140.8959234-
Glutaconicacid-1.257499Glutaconic acidME6513045280498C022141.257499-
Glutaconicacid-1.6951267Glutaconic acidME6513055280498C022141.6951267-
Glutaconicacid-1.7573386Glutaconic acidME6513065280498C022141.7573386-
GlutamateGlutamic acidME651307611-1.1013618-
Glutamicacidg-semialdehydeD-Glutamic acidME65130823327C002172.1056035-
Glutaral(Glutaraldehyde)GlutaralME6513093485C125183.8285978-
glyceraldehydeGlyceraldehydeME651310751C021540.6594308-
GlycericacidGlyceric acidME651311439194C002580.95553625-
GlycineGlycineME651312750C000370.88083494-
GlycolaldehydeGlycolaldehydeME651313756C002660.9064576-
GlycolicacidGlycolic acidME651314757C001600.91225773-
GlyoxylicacidGlyoxylic acidME651315760C000481.287768-
GlyTyrAsnGly-Tyr-AsnME651316--3.2345335-
GPEtn(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,1...PE 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)*ME651317--0.83878565-
GPSer(18:1(9Z)/18:2(9Z,12Z))[U]PS 18:1(9Z)/18:2(9Z,12Z)*ME651318--0.84036833-
GulonicacidGulonic acidME651319152304C008000.88693184-
GummiferolGummiferolME6513205283268-0.9559947-
HistidineHistidineME6513216274C001350.8457898-
Hydroxythiopental-ME651322--3.785905-
ImidazoloneImidazoloneME651323504C061951.6141852-
IridotrialglucosideIridotrial glucosideME651324443335C116535.72602-
IsoacitretinIsoacitretinME6513256437841-10.7497225-
Isoacitretin-10.681391IsoacitretinME6513266437841-10.681391-
Isoacitretin-10.914413IsoacitretinME6513276437841-10.914413-
isoamylnitrite-ME651328--1.1902198-
ISOEUGENITOLIsoeugenitolME6513295318562-0.9333222-
ISOLIQUIRITIGENINIsoliquiritigeninME651330638278C086503.2369618-
ISOPIMPINELLINIsopimpinellinME65133168079C021620.9402722-
KOBUSONEKobusoneME6513323440569-8.976301-
L-2-AminoadipicacidAminoadipic acidME651333469C009561.6109911-
LactaldehydeLactaldehydeME651334439231C004240.9176882-
Lactaldehyde-2.5392027LactaldehydeME651335439231C004242.5392027-
L-arabitolL-ArabitolME651336439255C005320.9124576-
L-Asparticacidb-semialdehyde-ME651337--1.1086082-
L-Asparticacidb-semialdehyde-1.218115-ME651338--1.218115-
LauricacidLauric acidME6513393893C0267911.852597-
LeucineLeucineME6513406106C001232.3009212-
L-gamma-Cyano-gamma-aminobutyricacid-ME651341--0.87484986-
LipoamideLipoamideME651342863C002480.9329215-
Lipoamide-0.91015834LipoamideME651343863C002480.91015834-
L-SerineSerineME6513445951C000650.8481725-
LysTrpArgLys-Trp-ArgME651345--12.673539-
LysTrpArg-12.785133Lys-Trp-ArgME651346--12.785133-
MannitolMannitolME6513476251C003920.90266836-
MelphalanMelphalanME6513486918991C071220.9143032-
MetGluLysMet-Glu-LysME651349--8.976513-
MethoxsalenMetabolite-ME651350--0.94245815-
methyl8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclop...-ME6513515282975-10.302589-
MethylglyoxalPyruvaldehydeME651352880C005460.9030685-
Methylglyoxal-1.0395479PyruvaldehydeME651353880C005461.0395479-
Methylglyoxal-1.2867774PyruvaldehydeME651354880C005461.2867774-
MetLysSerMet-Lys-SerME651355--3.234017-
MetyrosineMetyrosineME651356441350C079219.608946-
m-Salicylicacid3-Hydroxybenzoic acidME651357--5.4672117-
N-Acetyl-a-neuraminicacidN-Acetylneuraminic acidME651358444885C199090.9110247-
N-Acetylgalactosamine4-sulphateN-Acetyl-D-glucosamineME651359446101C162650.9259811-
N-Acetyl-L-HistidineN-AcetylhistidineME65136075619C029971.0464991-
N-Didesethylquinagolide-ME651361--6.820385-
N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine-ME651362--4.353257-
N-LignoceroylsphingosineCer 18:1;O2/24:0ME6513635283571-0.8393615-
ORTHOTHYMOTINICACID-ME651364--8.317977-
OSTHOLOstholeME65136510228C092803.785165-
OxalaceticacidOxaloacetic acidME651366970C000361.2575881-
Oxaloglutarate2-Oxaloglutaric acidME651367440718C055330.88505715-
OxipurinolOxypurinolME6513684644C075991.6560007-
Oxipurinol-1.6297603OxypurinolME6513694644C075991.6297603-
OXOLINICACIDOxolinicacidME65137018972857-0.9334516-
PantothenicAcidPantothenic acidME651371988C008643.430017-
Parahydroxyphenylaceticacid-ME651372--6.0733533-
PenicillinGPenicillin GME6513735904C055511.924534-
PhenolPhenolME651374996C001465.467516-
Phenol-3.8949444PhenolME651375996C001463.8949444-
PhenylsulfatePhenyl hydrogen sulfateME65137674426C008500.78923315-
Phenylsulfate-3.894887Phenyl hydrogen sulfateME65137774426C008503.894887-
Phosphatidylglycerolsn-Glycero-3-phosphoglycerolME65137845109789-0.93074894-
p-HYDROXYCINNAMALDEHYDE(E)-3-(4-Hydroxyphenyl)-2-propenalME651379641301C056083.2352722-
ProcarbazineProcarbazineME6513804915C074028.976376-
ProHisTrpPro-His-TrpME651381--10.892685-
ProLysProPro-Lys-ProME651382--13.082525-
Propionylglycinemethylester-ME651383--2.947685-
PROTOVERATRINEAProtoveratrine AME651384--0.8581977-
PseudouridinePseudouridineME65138515047C020671.2329652-
PURPUROGALLINPurpurogallinME6513865281571C099640.95582163-
PyrocatecholPyrocatecholME651387289C000900.93939626-
PyrocatecholsulfateCatechol sulfateME6513883083879-3.6087193-
PYROGALLIN1,2,3-TrihydroxybenzeneME651389--0.95584124-
PyroglutamicacidPyroglutamic acidME6513907405C018791.2950168-
Pyroglutamicacid-1.3865262Pyroglutamic acidME6513917405C018791.3865262-
Pyroglutamicacid-1.5248408Pyroglutamic acidME6513927405C018791.5248408-
PyruvicacidPyruvic acidME6513931060C000220.9135752-
Pyruvicacid-1.0026177Pyruvic acidME6513941060C000221.0026177-
Pyruvicacid-1.127027Pyruvic acidME6513951060C000221.127027-
Pyruvicacid-1.2604657Pyruvic acidME6513961060C000221.2604657-
Pyruvicacid-3.0151846Pyruvic acidME6513971060C000223.0151846-
QuinicacidQuinic acidME6513986508C002960.94010806-
(R)-3-Methyl-2-oxobutanoateKetoisovaleric acidME65116849C001413.76955-
RibonicacidRibonic acidME6513995460677C016850.8878459-
Ribonicacid-3.0933578Ribonic acidME6514005460677C016853.0933578-
RibuloseL-RibuloseME651401644111-0.977396-
(S)-2-Hydroxyglutarate2-Hydroxyglutaric acidME651169439939C031961.8771077-
SedoheptuloseGlucoheptuloseME651402102926C020760.9894184-
SM(d18:0/16:0)SM 18:0;O2/16:0ME6514039939965-0.8410748-
S-SuccinyldihydrolipoamideS(8)-SuccinyldihydrolipoamideME65140411953795C011690.9653422-
SuccinicanhydrideSuccinic anhydrideME6514057922C195240.9230907-
Succinicanhydride-1.0287684Succinic anhydrideME6514067922C195241.0287684-
TacrolimusmetaboliteM-IV-ME651407--0.84234-
TaurineTaurineME6514081123C002450.85459006-
TetrahydrofuranTetrahydrofuranME6514098028-3.785659-
threo-Isocitricacid-ME651410--2.9514449-
threo-Isocitricacid-1.0347548-ME651411--1.0347548-
ThreonateThreonic acidME6514125460407C016201.5281596-
TrpProHisTrp-Pro-HisME651413--10.67983-
TrpProHis-10.745563Trp-Pro-HisME651414--10.745563-
TryptophanTryptophanME6514156305C000783.6893237-
UricacidUric acidME6514161175C003661.278422-
ZalcitabineZalcitabineME65141724066C072071.0909392-


Analysis: MS negative ion mode/HILIC

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
12-oxo-10Z-dodecenoicacid12-Oxo-10Z-dodecenoic acidME6514235312890-1.0445383-
13-ethyl-2,17-dihydroxy-18,19-Dinorpregna-4,9,11-t...-ME651424--1.0458392-
1,3-Glyceryldinitrate1,3-GlyceryldinitrateME651422--2.8386114-
14-pentadecynoicacid14-Pentadecynoic acidME6514255312704-1.050736-
1alpha,25-dihydroxy-24-oxovitaminD_3/1alpha,25-dih...1alpha,25-Dihydroxy-24-oxovitamin D3ME6514265283703-1.1476624-
1beta,25-dihydroxy-3-deoxy-3-thiavitaminD3/1beta,2...-ME6514279547301-1.0916283-
1-Hydroxy-2-naphthoicacid1-Hydroxy-2-naphthoateME6514286844C032033.1735768-
1-Methylguanine1-MethylguanineME65142970315C041523.7579908-
20-ethyl-PGE220-Ethyl-PGE2ME65143416061106-1.9770817-
(22E,24E)-1alpha,25-dihydroxy-22,23,24,24a-tetrade...-ME6514209547461-1.0070665-
(22R)-1alpha,22,25-trihydroxy-23,24-tetradehydro-2...-ME6514219547508-1.025911-
2,3-Dihydroxy-3-methylvalericacid2,3-Dihydroxy-3-methylvaleric acidME651430--1.7424604-
2,3-Dioxogulonicacid-ME651431--2.9372354-
2,4-DINITROPHENOL2,4-DinitrophenolME6514327321C024960.9820723-
2,5-Dimethoxycinnamicacid2,5-Dimethoxycinnamic acidME651433697594-2.0518987-
2-Amino-4-chloro-6-methylpyrimidine2-Amino-4-chloro-6-methylpyrimidineME65143521810-1.6516985-
2-BENZOYL-5-METHOXYBENZOQUINONE2-Benzoyl-5-methoxybenzoquinoneME651436--0.8602795-
2'-Deoxyuridine5'-diphosphate(dUDP)dUDPME651437145729C013462.357514-
2-Furoylglycine2-FuroylglycineME65143821863-1.0853753-
2H-1-Benzopyran-6-aceticacid,7-hydroxy-8-methoxy-2...-ME651439--3.1102762-
2-Heptenedioicacid,4-oxo--ME651440--1.4616545-
2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoicacid-ME651441--1.1473696-
2-Hydroxyethanesulfonate2-HydroxyethanesulfonateME6514427866C051232.396228-
2-Hydroxyethinylestradiol2-HydroxyethinylestradiolME651443--0.9661093-
2-Hydroxyethinylestradiol-1.14760052-HydroxyethinylestradiolME651444--1.1476005-
2-Hydroxyethinylestradiol-1.3055952-HydroxyethinylestradiolME651445--1.305595-
2-Hydroxyethinylestradiol-1.97280872-HydroxyethinylestradiolME651446--1.9728087-
2-Hydroxyethinylestradiol-2.09069972-HydroxyethinylestradiolME651447--2.0906997-
2-Hydroxyethinylestradiol-2.89648272-HydroxyethinylestradiolME651448--2.8964827-
2-ISOPROPYL-3-METHOXYCINNAMICACID2-Isopropyl-3-methoxycinnamic acidME651449--1.0553075-
2-Methoxy-estradiol-17beta3-glucuronide2-Methoxy-estradiol-17beta 3-glucuronideME651450443076C111311.916402-
2-Naphthaleneaceticacid,6-hydroxy-2-Octenoic acidME6514515282713-0.8052818-
2-Naphthaleneaceticacid,6-hydroxy--3.10834672-Octenoic acidME6514525282713-3.1083467-
2-Naphthaleneaceticacid,6-hydroxy--3.2200132-Octenoic acidME6514535282713-3.220013-
2-Oxo-4-methylthiobutanoicacid2-Oxo-4-methylthiobutanoic acidME651454473C011801.2991978-
2-Propylglutaricacid2-Propylglutaric acidME651455134970C166581.307249-
2-propyl-tridecanoicacid2-Propyl-tridecanoic acidME651456--1.045552-
2-propyl-tridecanoicacid-1.97544432-Propyl-tridecanoic acidME651457--1.9754443-
3,4,5-TrihydroxystilbeneResveratrolME6514595281718C035820.7412587-
3alpha-HYDROXY-3-DEOXYANGOLENSICACIDMETHYLESTER-ME651460--1.0616479-
3-Amino-3-(4-hydroxyphenyl)propanoatebeta-TyrosineME651461440311C043685.8277006-
3-(a-Naphthoxy)lacticacid-ME651458--0.8485903-
3D,7D,11D-PhytanicacidPhytanic acidME65146210380830-1.1144173-
3-Dehydroquinicacid3-DehydroquinateME651463439351C009441.2411299-
3-DESMETHYL-5-DESHYDROXYSCLEROIN3-Desmethyl-5-deshydroxyscleroinME651464--0.83472216-
3-dodecynoicacid3-Dodecynoic acidME6514655312606-1.0513127-
3E,5E-tridecadienoicacid3E,5E-Tridecadienoic acidME6514665312396-1.1176943-
3-Furoicacid3-Furoic acidME65146710268-2.015234-
3-Hydroxy-2-methyl-[R-(R,S)]-butanoicacid-ME65146812313370-1.499714-
3-Hydroxydodecanedioicacid3-Hydroxy-dodecanedioic acidME65146916663321-1.0771362-
3-Hydroxyphenytoin-ME651470--0.7119138-
3-Methylsubericacid3-Methylsuberic acidME65147112346696-1.2524943-
3-oxo-dodecanoicacid3-Oxododecanoic acidME651472439717C023670.90155995-
4,8-dimethyl-dodecanoicacid4,8-Dimethyl-dodecanoic acidME651473--1.9757005-
4-amino-4-cyano-butanoicacid4-Amino-4-cyano-butanoic acidME651474440769C057152.9633734-
4-hydroxypelargonicacid4-Hydroxypelargonic acidME651475134653-1.16755-
5-[2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethyl...-ME651478--1.9725273-
5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethyl-Pen...-ME651476--0.81861633-
5,6-Dihydrouridine5,6-DihydrouridineME65147794312-1.7644465-
5-Acetyl-4-methylthiazole5-Acetyl-4-methylthiazoleME651479162292-1.5174325-
5-Hydroxyindol-2-carboxylicacid-ME651480--3.6248298-
5-Hydroxyindoleaceticacid5-Hydroxyindoleacetic acidME6514811826C056353.7631204-
5-Hydroxyindoleaceticacid-1.96735045-Hydroxyindoleacetic acidME6514821826C056351.9673504-
5-Hydroxymethyluracil5-HydroxymethyluracilME65148378168C030882.5081553-
6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,2...-ME651484--1.297977-
6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,2...-ME651485--1.9632031-
6-Hydroxynicotinicacid6-Hydroxynicotinic acidME65148672924C010201.0607094-
(+)-6-methylcaprylicacid6-Methyloctanoic acidME65141810447-1.0773249-
7-Acetamidonitrazepam7-AcetamidonitrazepamME65148796190-2.0313938-
7-Aminonitrazepam7-AminonitrazepamME65148878641-1.9488156-
7E-decen-1-ol7E-Decen-1-olME6514895283293-1.127305-
7-Ethoxycoumarin7-EthoxycoumarinME65149035703C110522.026989-
7-Hydroxyoctanoicacid7-Hydroxyoctanoic acidME651491167627-1.1834966-
7-hydroxyTetranorIloprost-ME651492--1.0873536-
9-hydroxy-5Z-nonenoicacid9-Hydroxy-5Z-nonenoic acidME6514945312793-1.1193868-
9-lauroleicacid9-Dodecenoic acidME6514955282733-1.0897377-
9(S)-HODE-d49S-HODEME65149353394393-1.073801-
AcetoaceticacidAcetoacetic acidME65149696C001641.0933565-
Acetoaceticacid-2.7565882Acetoacetic acidME65149796C001642.7565882-
AcetoinAcetoinME651498179C008101.3222165-
Acetoin-1.7186093AcetoinME651499179C008101.7186093-
Acetoin-1.7995661AcetoinME651500179C008101.7995661-
AcipimoxAcipimoxME65150139880-2.1746736-
AcrylicacidAcrylic acidME6515026581C005111.9864882-
Acrylicacid-2.8973038Acrylic acidME6515036581C005112.8973038-
AdriamycinoneAdriamycinoneME65150472401-2.0412269-
a-hydroxybutyrate2-Hydroxybutyric acidME651505--1.3959937-
a-hydroxybutyrate-1.5371422-Hydroxybutyric acidME651506--1.537142-
a-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME651507--1.3313369-
a-hydroxyisovalerate-2.9122822-Hydroxy-3-methylbutyric acidME651508--2.912282-
AlaMetLysAla-Met-LysME651509--1.053729-
AlfentanilAlfentanilME65151057506700C080051.066005-
AllantoinAllantoinME651511204C015511.7691755-
Allantoin-2.1088858AllantoinME651512204C015512.1088858-
alpha-hydroxyisobutyrate2-Hydroxyisobutyric acidME65151311671-3.114195-
alpha-ketoglutarate2-Oxoglutaric acidME65151451C000261.1133287-
aminohippuricacidAminohippuric acidME6515152148D068900.9557961-
ArgCysCysArg-Cys-CysME651516--2.0538783-
AspAspAsp-AspME651517--2.952983-
AspGluAsp-GluME651518--2.0361547-
AspThrAsp-ThrME651519--2.986764-
BenazeprilatBenazeprilatME6515205463984-1.1814455-
Benzaldehyde,p-amino-,thiosemicarbazone-ME651521--1.0536183-
beta-Alaninebeta-AlanineME651522239C000994.8328185-
beta-Alanine-6.9398165beta-AlanineME651523239C000996.9398165-
BilirubinBilirubinME6515245280352C004861.0517265-
(+)-Bornane-2,5-dioneBornane-2,5-dioneME65141920218C030370.9330408-
B-ureidoisobutyricacid-ME651525--6.834089-
Carboxyltolmetin-ME651526--2.1682732-
CatalpolCatalpolME65152791520C097732.05658-
CEFTIBUTENCeftibutenME6515285282242C081172.3860288-
CitraconicacidCitraconic acidME651529643798C022261.0144638-
Citraconicacid-1.722686Citraconic acidME651530643798C022261.722686-
Citraconicacid-2.040095Citraconic acidME651531643798C022262.040095-
CITROPTENCitroptenME6515322775-2.3472679-
clavuloneIClavulone IME6515335282264C138101.3005357-
clavuloneIIIClavulone IIIME6515345282266C138131.9633796-
ClonidineMetabolite3-ME651535--1.3962593-
ClonidineMetabolite3-3.0479238-ME651536--3.0479238-
ClorazepateClorazepateME6515375281076C069212.3884768-
COTARNINECotarnineME6515386715-1.9682443-
CreatineCreatineME651539586C003006.9446096-
CreatinineCreatinineME651540588C007914.0432477-
CrotonicacidCrotonic acidME651541637090C017712.051878-
CysCysTyrCys-Cys-TyrME651542--1.6293103-
D1-2-Hydroxymethylethisterone-ME651543--0.95063645-
D1-2-Hydroxymethylethisterone-1.0877049-ME651544--1.0877049-
D1-2-Hydroxymethylethisterone-1.2925578-ME651545--1.2925578-
D1-2-Hydroxymethylethisterone-1.9729636-ME651546--1.9729636-
D1-2-Hydroxymethylethisterone-2.0888731-ME651547--2.0888731-
D1-2-Hydroxymethylethisterone-2.898744-ME651548--2.898744-
DehydroascorbicacidL-Dehydroascorbic acidME651549210328C004251.6944479-
Dehydroascorbicacid-1.13851L-Dehydroascorbic acidME651550210328C004251.13851-
Dehydroascorbicacid-2.0140483L-Dehydroascorbic acidME651551210328C004252.0140483-
Dehydroascorbicacid-2.9501877L-Dehydroascorbic acidME651552210328C004252.9501877-
desmethylnortriptylineglucuronide-ME651553--0.93816584-
D-GlucoseGlucoseME6515545793C000312.7896197-
D-Glucoside-ME65155549769056-3.0754666-
DiacetylDiacetylME651556650C007411.0126817-
Diacetyl-1.7367859DiacetylME651557650C007411.7367859-
Diacetyl-1.9789566DiacetylME651558650C007411.9789566-
Diacetyl-2.955511DiacetylME651559650C007412.955511-
DIBENZOTHIOPHENEDibenzothiopheneME6515603023-0.7992347-
DihydrokaempferolAromadendrinME651561662C009743.131618-
DihydrolipoamideDihydrolipoamideME651562663C005792.050547-
Dihydroxyacetone(glycerone)DihydroxyacetoneME651563670C001842.877055-
dihydroxyacetonephosphate(DHAP)Dihydroxyacetone phosphateME651564668C001110.8952191-
Dihydroxyfumarate(E)-2,3-Dihydroxybut-2-enedioic acidME65156554678503C009753.1242528-
DL-erythronicacidErythronic acidME651566--2.9051757-
D-LeucicacidD-Leucic acidME651567439960C032641.3377998-
DodecanedioicacidDodecanedioic acidME65156812736C026781.1223992-
EllagicacidEllagic acidME6515695281855C107881.9726635-
EmbelinEmbelinME6515703218C103420.6666592-
Embelin-0.8153355EmbelinME6515713218C103420.8153355-
Embelin-0.9982194EmbelinME6515723218C103420.9982194-
Embelin-1.1001831EmbelinME6515733218C103421.1001831-
Embelin-1.2925849EmbelinME6515743218C103421.2925849-
Embelin-1.9750104EmbelinME6515753218C103421.9750104-
Erythrono-1,4-lactoneErythrono-1,4-lactoneME6515765325915-1.8767807-
ETHOPROPAZINEEthopropazineME6515773290D032761.1095041-
ethylmalonicacidEthylmalonic acidME65157811756-1.7097597-
EUGENITOLEugenitolME6515795036604-2.846828-
FosfomycinFosfomycinME651580446987C064540.8520831-
FumaricacidFumaric acidME651581444972C001221.005413-
FUMARPROTOCETRARICACIDFumarprotocetraric acidME6515825358397-2.0578792-
gamma-Hydroxyphenylbutazoneglucuronide-ME651583--1.1211263-
GemfibrozilGemfibrozilME6515843463C070201.0904541-
GENKWANINGenkwaninME6515855281617C100462.9641664-
GlnTrpGlnGln-Trp-GlnME651586--1.0848768-
GlucosylgalactosylhydroxylysineGlucosylgalactosyl hydroxylysineME651587122304-1.9726715-
GluSerGlu-SerME651588--1.9653546-
GlutaconicacidGlutaconic acidME6515895280498C022143.123567-
Glutamicacidg-semialdehydeD-Glutamic acidME65159023327C002174.832273-
Glutaral(Glutaraldehyde)GlutaralME6515913485C125181.4860872-
GluTyrThrGlu-Tyr-ThrME651592--0.94710815-
GlycolateGlycolic acidME651593757C001601.9717411-
GlyoxylicacidGlyoxylic acidME651594760C000482.002702-
griseorhodinAGriseorhodin AME6515955282051C120482.876617-
Gualenate(SodiumGualenate)-ME651596--1.9497862-
HisCysHis-CysME651597--1.5454953-
HisLeuLysHis-Leu-LysME651598--1.1560371-
HypoxanthineHypoxanthineME651599790C002622.6533825-
IduronicacidIduronic acidME65160018845C064722.2144175-
ImidazoloneImidazoloneME651601504C061950.66208553-
Imidazolone-0.8470633ImidazoloneME651602504C061950.8470633-
Imidazolone-1.0847108ImidazoloneME651603504C061951.0847108-
Imidazolone-1.1732987ImidazoloneME651604504C061951.1732987-
Imidazolone-1.9679021ImidazoloneME651605504C061951.9679021-
Imidazolone-5.591784ImidazoloneME651606504C061955.591784-
Imidazolone-5.7556376ImidazoloneME651607504C061955.7556376-
IndoxylsulfuricacidIndoxyl sulfateME65160810258-0.79025036-
InosineInosineME6516096021C002942.9033687-
IsoacitretinIsoacitretinME6516106437841-0.95828223-
Isoacitretin-1.116818IsoacitretinME6516116437841-1.116818-
Isoacitretin-1.1998972IsoacitretinME6516126437841-1.1998972-
Isoacitretin-1.3034887IsoacitretinME6516136437841-1.3034887-
Isoacitretin-1.9727861IsoacitretinME6516146437841-1.9727861-
Isoacitretin-2.0889266IsoacitretinME6516156437841-2.0889266-
Isoacitretin-2.8948605IsoacitretinME6516166437841-2.8948605-
Isobutyrylglycinemethylester-ME651617--3.090561-
IsoleucineIsoleucineME6516186306C004075.8175583-
KINETINKinetinME6516193830C082720.78717214-
KOBUSONEKobusoneME6516203440569-1.0432583-
KOBUSONE-1.0965811KobusoneME6516213440569-1.0965811-
LactaldehydeLactaldehydeME651622439231C004241.3952591-
Lactaldehyde-1.8849502LactaldehydeME651623439231C004241.8849502-
LactateLactic acidME651624107689C001861.9735672-
Lactate-5.6089334Lactic acidME651625107689C001865.6089334-
Lactate-5.7357388Lactic acidME651626107689C001865.7357388-
LacticacidLactic acidME651627107689C001862.3922086-
LauricacidLauric acidME6516283893C026791.9753349-
L-DOPADOPAME6516296047C003551.6013179-
LecanoricacidLecanoric acidME65163099613C028682.4412706-
LeucineLeucineME6516316106C001235.754187-
L-Fucose1-phosphateFucose 1-phosphateME651632439871C029852.9064715-
L-GalactoseL-GalactoseME65163312003287C018252.3498378-
LoratadineLoratadineME6516343957C070811.9360875-
LorazepamLorazepamME6516353958C070822.319668-
Lorazepam-2.4245577LorazepamME6516363958C070822.4245577-
Lorazepam-2.8229904LorazepamME6516373958C070822.8229904-
Lorazepam-2.8873434LorazepamME6516383958C070822.8873434-
LosartanLosartanME6516393961C070721.1217136-
LUPININELupinineME65164091461C107731.2002695-
LysPheLys-PheME651641--1.081086-
MannitolMannitolME6516426251C003923.2882094-
MERBROMIN-ME6516439853537-5.486304-
MethoxsalenMetabolite-ME651644--1.9661772-
METHYL7-DESHYDROXYPYROGALLIN-4-CARBOXYLATE-ME651645--0.80591536-
methyl8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclop...-ME6516465282975-0.8143992-
MethylglyoxalPyruvaldehydeME651647880C005461.0074468-
Methylglyoxal-1.3239123PyruvaldehydeME651648880C005461.3239123-
Methylglyoxal-1.6264697PyruvaldehydeME651649880C005461.6264697-
Methylglyoxal-2.3959143PyruvaldehydeME651650880C005462.3959143-
MetMetTrpMet-Met-TrpME651651--1.0966965-
MitotaneMitotaneME65165244558533-5.6574764-
Mono-N-depropylprobenecid-ME651653--0.8595257-
m-Salicylicacid3-Hydroxybenzoic acidME651654--1.2099776-
myo-InositolMyo-inositolME651655892C001372.4771135-
myo-Inositol-2.6662457Myo-inositolME651656892C001372.6662457-
N-Acetyl-5-hydroxysulfapyridine-ME651658--1.6276054-
N-Acetylgalactosamine4-sulphateN-Acetyl-D-glucosamineME651659446101C162651.3026136-
Naltrexone-3-glucuronide-ME651660--1.5256375-
NaproxenNaproxenME651661156391C015170.77288413-
Naproxen-3.0620813NaproxenME651662156391C015173.0620813-
N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine-ME651663--5.2015524-
n-HexanoicAcidCaproic acidME6516648892C015851.1962534-
NicorandilNicorandilME65166547528C132803.4741464-
N,N-HEXAMETHYLENEAMILORIDE-ME651657--2.5057244-
O-BENZYL-l-SERINE-ME65166678457-1.0420434-
O-DesmethylnaproxenO-DesmethylnaproxenME651667162920-0.7869661-
O-Desmethylnaproxen-1.3967192O-DesmethylnaproxenME651668162920-1.3967192-
O-Desmethylnaproxen-3.1314578O-DesmethylnaproxenME651669162920-3.1314578-
O-DesmethylquinidineO-DesmethylquinidineME65167051196-1.9783583-
OroticacidOrotic acidME651671967C002952.032024-
OxazepamOxazepamME6516724616C073593.2840278-
OxipurinolOxypurinolME6516734644C075991.8820106-
PantothenicAcidPantothenic acidME651674988C008642.5449166-
PenicillinGPenicillin GME6516755904C055511.6195924-
pentanamidePentanamideME65167653630576C018422.5456746-
PheArgSerPhe-Arg-SerME651677--1.1971426-
PhenylalaninePhenylalanineME6516786140C000795.6374874-
PhenylsulfatePhenyl hydrogen sulfateME65167974426C008500.76098853-
Phosphatidylglycerolsn-Glycero-3-phosphoglycerolME65168045109789-2.9618874-
PirenzepinePirenzepineME6516814848C075080.71526355-
ProcarbazineProcarbazineME6516824915C074021.0456582-
Procarbazine-1.0827432ProcarbazineME6516834915C074021.0827432-
Propanoicacid,2-hydroxy-3-[(4-hydroxy-1-naphthalen...-ME651684--2.3729064-
Propionylglycinemethylester-ME651685--2.0585814-
ProTyrTrpPro-Tyr-TrpME651686--1.9180354-
PseudouridinePseudouridineME65168715047C020672.1749406-
PurinePurineME6516881044C004650.899664-
Purine-1.0687234PurineME6516891044C004651.0687234-
Purine-1.994147PurineME6516901044C004651.994147-
PyrazinoicacidPyrazine-2-carboxylic ccidME65169157429767-0.7691003-
PyrimethaminePyrimethamineME6516924993C073911.9647775-
PyrocatecholsulfateCatechol sulfateME6516933083879-0.72319967-
PYROGALLIN1,2,3-TrihydroxybenzeneME651694--1.9702532-
PyroglutamicacidPyroglutamic acidME6516957405C018795.840759-
PyrophosphatePyrophosphateME651696644102C000134.0237513-
Pyrophosphate-4.160074PyrophosphateME651697644102C000134.160074-
Pyrophosphate-6.828654PyrophosphateME651698644102C000136.828654-
Pyrrole-2-carboxylicacidPyrrole-2-carboxylic acidME65169912473C059421.6290715-
Pyrrole-2-carboxylicacid-1.9725019Pyrrole-2-carboxylic acidME65170012473C059421.9725019-
Pyrrole-2-carboxylicacid-2.172489Pyrrole-2-carboxylic acidME65170112473C059422.172489-
PyruvicacidPyruvic acidME6517021060C000223.1243036-
Pyruvicacid-2.0019042Pyruvic acidME6517031060C000222.0019042-
Pyruvicacid-3.3105016Pyruvic acidME6517041060C000223.3105016-
RibothymidineRibothymidineME651705445408-1.5531889-
SedoheptuloseGlucoheptuloseME651706102926C020762.0357099-
Sedoheptulose-2.968789GlucoheptuloseME651707102926C020762.968789-
SerLysMetSer-Lys-MetME651708--5.6376185-
StearicacidStearic acidME6517095281C015301.0380771-
Stearicacid-1.975433Stearic acidME6517105281C015301.975433-
SuccinicanhydrideSuccinic anhydrideME6517117922C195242.0559673-
Succinicanhydride-1.1389956Succinic anhydrideME6517127922C195241.1389956-
Succinicanhydride-1.6393243Succinic anhydrideME6517137922C195241.6393243-
Succinicanhydride-3.020823Succinic anhydrideME6517147922C195243.020823-
SULBACTAMSulbactamME651715130313C077701.9464644-
Sulfadoxinesuflate-ME651716--1.4084955-
SulfaphenazoleSulfaphenazoleME6517175335D019541.0310104-
TaurineTaurineME6517181123C002455.2988653-
TerephthalicacidTerephthalic acidME6517197489C063371.0188391-
TestosteronesulfateTestosterone sulfateME6517206013C005350.72229254-
TetracaineTetracaineME65172115939509C075261.9766109-
ThioguanineThioguanineME6517222723601C076481.0803622-
threo-Isocitricacid-ME651723--2.0258613-
ThrGlyThr-GlyME651724--1.1795585-
TriprolidineTriprolidineME6517255702129-1.0831817-
TrpTyrGluTrp-Tyr-GluME651726--1.4084401-
TryptophanTryptophanME6517276305C000785.5356474-
TUBAICACID-ME651728--1.9608763-
UricacidUric acidME6517291175C003663.5228999-
Uricacid-2.925639Uric acidME6517301175C003662.925639-
UridineUridineME6517316029C002991.6271311-
ValineValineME6517326287C001836.013578-
Veratricacid3,4-Dimethoxybenzoic acidME6517337121-1.1782635-
Veratricacid-3.09314853,4-Dimethoxybenzoic acidME6517347121-3.0931485-
XanthineXanthineME6517351188C003851.9611603-
XanthosineXanthosineME65173664959C017621.9819899-
Zalcitabinemonophosphate-ME651737--2.9366553-
ZearalenoneZearalenoneME6517385281576C099810.7603586-


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