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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
10,12,15-octadecatrienoicacid10,12,15-Octadecatrienoic acidME0455285282824-1.0556668-
(10E)-19-fluorovitaminD3/(10E)-19-fluorocholecalci...(10E)-19-Fluorovitamin D3ME0458589547410-1.1113684-
10-hydroxy-2E,8E-Decadiene-4,6-diynoicacid10-Hydroxy-2E,8E-decadiene-4,6-diynoic acidME045282--1.1528398-
10-hydroxy-2E,8E-Decadiene-4,6-diynoicacid+1.20595...10-Hydroxy-2E,8E-decadiene-4,6-diynoic acidME045281--1.2059581-
1-(11E-octadecenoyl)-rac-glycerolMG 18:1ME0457285319879-1.1173187-
11-deoxy-PGE211-Deoxy-PGE2ME04569453394165-1.1569245-
12-amino-dodecanoicacid12-Amino-dodecanoic acidME0453846102805-1.2085509-
12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acidME045800154474-0.8925333-
12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid+1.006...12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acidME045802154474-1.0063637-
12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid+1.175...12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acidME045801154474-1.175578-
1,2-Didecanoyl-glycerol(10:0)-ME045816--1.0704348-
12-Ketodeoxycholicacid12-Ketolithocholic acidME0458553080612-1.0903387-
12-oxo-9-octadecynoicacid12-Oxo-9-octadecynoic acidME045574349300-1.066978-
1-(2-Pyrimidyl)piperazine1-(2-Pyrimidyl)piperazineME045234--4.815694-
1-(2-Pyrimidyl)piperazine+5.27601431-(2-Pyrimidyl)piperazineME045233--5.2760143-
12Z,15Z-octadecadienoicacid12Z,15Z-Octadecadienoic acidME0455335312453-1.0553014-
1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE[DPCPX]-ME045617--5.410817-
13S-hydroxy-9E,11Z-octadecadienoicacid-ME045581--1.0632938-
(+/-)14,15-EpETrE14,15-EpETrEME0456655283205C147711.1014147-
14-hydroxy-12-tetradecenoicacid14-Hydroxy-12-tetradecenoic acidME04544071334318-1.0735054-
14-methyl-1-hexadecanol14-Methyl-1-hexadecanolME0454745283264-6.6018653-
1,4-MethylimidazoleaceticacidMethylimidazoleacetic acidME04514775810C058287.3354774-
16-hydroperoxy-9Z,12,14E-octadecatrienoicacid16-HpOTrEME0456335282867-1.1254731-
1-(9Z,12Z-heptadecadienoyl)-2-(5Z,8Z,11Z,14Z,17Z-e...-ME0462979543777-1.0735849-
1-(9Z,12Z-octadecadienoyl)-rac-glycerolMG 18:2ME0457235283469-1.0918388-
1-(9Z-hexadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn...DG 16:1_17:2ME0461919543687-1.0555121-
1alpha,18-dihydroxyvitaminD_3/1alpha,18-dihydroxyc...1alpha,18-Dihydroxyvitamin D3 / 1alpha,18-DihydroxycholecalciferolME0458465283733-1.0927311-
1alpha,25-dihydroxy-11beta-phenylvitaminD3/1alpha,...-ME0460029547633-1.1471081-
1alpha,25-dihydroxy-22-oxavitaminD33-hemiglutarate...-ME0461029547596-6.1873183-
1alpha,25-dihydroxy-24-oxovitaminD_3/1alpha,25-dih...-ME0458725283703-1.1451617-
1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy)vitami...-ME0460629547631-1.0716765-
1alpha,25-dihydroxy-3-deoxy-3-thiavitaminD3/1alpha...-ME0458509547300-1.1358331-
1alpha-hydroxy-18-[m-(1-hydroxy-1-ethylpropyl)-ben...-ME0461259547685-1.1388863-
1beta,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin...-ME0459989547582-1.0867635-
1-hexadecanoyl-sn-glycerolMG 16:0/0:0/0:0ME0456843084463-1.0808929-
1-Hexadecyl-2-arachidonoyl-glycerolPC O-16:0/20:4ME04625916759358-4.4339747-
1-Hexadecylamine1-HexadecylamineME0454368926-2.645276-
1-Hexadecylamine+3.65421411-HexadecylamineME0454358926-3.6542141-
1-HydroxyvitaminD33-D-glucopyranoside1-Hydroxyvitamin D3 3-D-glucopyranosideME04619024779645-6.404495-
1-Methyladenosine1-MethyladenosineME04553527476C024946.059154-
1-Methylguanine1-MethylguanineME04523570315C041523.7436695-
1-Methylguanosine1-MethylguanosineME04558296373C045453.0870566-
1-Methylinosine1-MethylinosineME04553665095-2.4217954-
1-Methylpiperazine1-MethylpiperazineME04502611170923-3.4210293-
1-Methyluricacid1-Methyluric acidME04528769726C163592.2867913-
1-octadecanoyl-rac-glycerol-ME045735--1.0704623-
1-Phenyl-2-(diethylamino)-1-propanol-ME045364--1.1024413-
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoicacid(1S,2S)-3-Oxo-2-pentyl-cyclopentanebutanoic acidME045432--1.0772803-
20-oxo-heneicosanoicacid20-Oxoheneicosanoic acidME0457015312924-1.0688146-
(20R)-1alpha,25-dihydroxy-20-phenyl-16,17-didehydr...-ME0459659547680-1.1244284-
(22E,24E)-1alpha,25-dihydroxy-26,27-diethyl-22,23,...-ME0460319547617-1.1324631-
(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24...-ME0459559547559-1.147525-
(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24...-ME0459569547559-1.1406572-
(23R)-1alpha,23,25-trihydroxy-24-oxovitaminD3/(23R...-ME0459039547405-1.1769531-
(23R,25R)-1alpha,25-dihydroxyvitaminD326,23-lacton...-ME0458959547368-5.698626-
2,4-octadienal(E,E)-2,4-OctadienalME0450935283329-1.063317-
(24S)-1alpha,24-dihydroxy-22-oxa-20-epivitaminD3/(...-ME0458519547314-1.0748647-
(24S)-1alpha,24-dihydroxy-22-oxavitaminD3/(24S)-1a...-ME045852--0.92606527-
2,5-decadienoicacid2,5-Decadienoic acidME0452485312353-1.0819322-
25-hydroxy-26,27-dimethylvitaminD3/25-hydroxy-26,2...-ME0458679547523-1.0220449-
25-Hydroxy[26,27-methyl]vitaminD33beta-(1,2-epoxyp...25-Hydroxy[26,27-methyl]vitamin D3 3beta-(1,2-epoxypropyl)etherME04589324779631-1.0998793-
2-Amino-2-methyl-1-propanol-ME044994--1.5630761-
2-Amino-2-methyl-1-propanol+4.6926875-ME044998--4.6926875-
2-Amino-2-methyl-1-propanol+5.1998544-ME044996--5.1998544-
2-Amino-2-methyl-1-propanol+5.3564744-ME044997--5.3564744-
2-Amino-2-methyl-1-propanol+5.645574-ME044995--5.645574-
2-Amino-3-methyl-1-butanol-ME045039--5.751033-
2-Amino-3-methyl-1-butanol+6.472044-ME045038--6.472044-
2-Aminopropanol2-AminopropanolME044947--1.7960457-
2-Aminopropanol+6.32861472-AminopropanolME044948--6.3286147-
2-decylenicacid2-Decenoic acidME0452515282724-1.0459135-
2-docosanamidoethanesulfonicacid-ME045906--5.293774-
2-Ethylisonicotinicacid2-EthylisonicotinicacidME04519210125075-0.7490423-
2-Hydroxyadipicacid2-Hydroxyadipic acidME045227193530C023602.5044005-
2-Hydroxyadipicacid+2.03585962-Hydroxyadipic acidME045225193530C023602.0358596-
2-Hydroxyadipicacid+2.744192-Hydroxyadipic acidME045226193530C023602.74419-
2-Hydroxyiminodibenzyl2-HydroxyiminodibenzylME0453786427991-2.4213085-
2-Methyl-5-isopropylhexa-2Z,5-dienal2-Methyl-5-isopropylhexa-2Z,5-dienalME0451955280680C044351.0550998-
2-Methylbutyrylglycine2-MethylbutyrylglycineME045213193872-1.8581738-
2-Methylbutyrylglycine+2.07748222-MethylbutyrylglycineME045212193872-2.0774822-
2-Methylbutyrylglycine+3.19586132-MethylbutyrylglycineME045214193872-3.1958613-
2-Methylbutyrylglycine+6.55587772-MethylbutyrylglycineME045215193872-6.5558777-
2-Octenedioicacid2-Octenedioic acidME045257225490-6.7032104-
2-Oxo-4E-hexenoicacid2-Oxo-4E-hexenoic acidME0451025280996C067612.0363421-
2-Pyrrolidinone2-PyrrolidinoneME04497012025C111181.5879394-
2-Pyrrolidinone+2.06972862-PyrrolidinoneME04496612025C111182.0697286-
2-Pyrrolidinone+2.83197862-PyrrolidinoneME04496712025C111182.8319786-
2-Pyrrolidinone+3.29703282-PyrrolidinoneME04496812025C111183.2970328-
2-Pyrrolidinone+3.7865962-PyrrolidinoneME04496912025C111183.786596-
2R-aminoheptanoicacid2R-Aminoheptanoic acidME045182--7.193232-
2R-aminoheptanoicacid+6.3524422R-Aminoheptanoic acidME045181--6.352442-
2-tridecene-4,7-diynal2-Tridecene-4,7-diynalME0453735283365-2.1115332-
3,3,45-Tetrahydroxystilbene-ME045448--1.6182361-
3,3,45-Tetrahydroxystilbene+3.5932326-ME045447--3.5932326-
3-(3-Indolyl)-2-oxopropanoicacidIndolepyruvateME045352803C003315.8040547-
3,4,5-Trimethoxycinnamicacid3,4,5-Trimethoxycinnamic acidME045423735755-1.5375124-
3,4-Dihydrospirilloxanthin3,4-DihydrospirilloxanthinME04625216061284-1.0482203-
3,6,8-dodecatrien-1-ol3,6,8-Dodecatrien-1-olME0452835283307-1.040966-
3,6-octadecadiynoicacid3,6-Octadecadiynoic acidME0455235312645-1.0777537-
3alpha,12alpha,25-trihydroxy-5beta-cholestan-7-one3alpha,12alpha,25-Trihydroxy-5beta-cholestan-7-oneME0459625284204-1.073195-
3-Amino-2-piperidone3-Amino-2-piperidoneME0450675200225-5.827565-
3-Aminoquinoline3-AminoquinolineME04524011375-1.6264418-
3-DeoxyvitaminD33-Deoxyvitamin D3ME04575124779628-0.9180716-
3-dodecynoicacid3-Dodecynoic acidME0453285312606-1.0525545-
3E,13Z-octadecadien-1-ol3E,13Z-Octadecadien-1-olME0455015283297-1.070258-
3E,5E-tridecadienoicacid3E,5E-Tridecadienoic acidME0453775312396-1.1855154-
3-IndoleaceticAcidIndoleacetic acidME045264802C009541.1343659-
3-Indolepropionicacid3-Indolepropionic acidME0453123744-1.1146102-
(3-Methoxy-4-hydroxyphenyl)ethyleneglycolsulfate3-Methoxy-4-hydroxyphenylethyleneglycol sulfateME045494--5.5069423-
3'-Methoxy-E,E-dienoestrol-ME045660--2.1195443-
3-NitrotyrosineNitrotyrosineME045406235719-2.153043-
3-oxo-4-pentenoicacid3-Oxo-4-pentenoic acidME045066--2.561609-
3R-hydroxy-5Z-dodecenoicacid3R-Hydroxy-5Z-dodecenoic acidME0453825312807-1.0842729-
3-tert-butyl-3-butenoicacid3-tert-Butyl-3-butenoic acidME0451555282665-1.0832257-
4,6-dioxoheptanoicacidSuccinylacetoneME0452095312-6.9250965-
4,7,10,13,16-docosapentaenoicacid4,7,10,13,16-Docosapentaenoic acidME045683--0.8921706-
4,7,10,13-hexadecatetraenoicacid4,7,10,13-Hexadecatetraenoic acidME0454589543611-1.1237208-
4,8,12,15,19,21-tetracosahexaenoicacid4,8,12,15,19,21-Tetracosahexaenoic acidME0457275282851-1.1945221-
4-Aminobutyraldehyde4-AminobutyraldehydeME044985118C005554.714699-
4-Aminobutyraldehyde+5.17938144-AminobutyraldehydeME044982118C005555.1793814-
4-Aminobutyraldehyde+5.2718774-AminobutyraldehydeME044980118C005555.271877-
4-Aminobutyraldehyde+5.3828664-AminobutyraldehydeME044981118C005555.382866-
4-Aminobutyraldehyde+5.6176054-AminobutyraldehydeME044983118C005555.617605-
4-Aminobutyraldehyde+6.5100294-AminobutyraldehydeME044984118C005556.510029-
4-(diaminomethylideneamino)butanoicacid4-Guanidinobutanoic acidME045180500C010356.092447-
4-dodecynoicacid4-Dodecynoic acidME0453275312607-1.1956495-
4-Hydroxybenzylcyanide4-HydroxybenzeneacetonitrileME045125--0.7902259-
4-Hydroxybenzylcyanide+6.599524-HydroxybenzeneacetonitrileME045201--6.59952-
4-Hydroxybenzylcyanide+6.6094664-HydroxybenzeneacetonitrileME045202--6.609466-
4-Hydroxypyridine4-PyridoneME045009--0.8238916-
4-Hydroxypyridine+1.3056174-PyridoneME045010--1.305617-
4-Hydroxypyridine+3.0569154-PyridoneME045011--3.056915-
4-Pyridoxicacid4-Pyridoxic acidME0452926723C008472.7232323-
4-Pyridoxicacid+2.81160024-Pyridoxic acidME0452936723C008472.8116002-
4-undecynoicacid4-Undecynoic acidME0452895312731-1.2068238-
5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylh...5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylhydantoinME045626152954-5.1698422-
5-Acetyl-4-methylthiazole5-Acetyl-4-methylthiazoleME045149162292-1.5092238-
5-Ethyl-5-(1-methyl-3-carboxypropyl)barbituricacid-ME045473--3.0417173-
5-(hydroxymethyl)-2-FurancarboxylicacidSumiki's acidME04515280642-5.270854-
5-(hydroxymethyl)-2-Furancarboxylicacid+5.6119556Sumiki's acidME04515380642-5.6119556-
5-(hydroxymethyl)-2-Furancarboxylicacid+5.7976537Sumiki's acidME04515180642-5.7976537-
5-Methylthioribose5-MethylthioriboseME045277439904C030892.807837-
5-NITRO-2-PHENYLPROPYLAMINOBENZOICACID[NPPB]NPPBME0455994549C137051.1544144-
5-NITRO-2-PHENYLPROPYLAMINOBENZOICACID[NPPB]+1.813...NPPBME0456004549C137051.8134243-
5-NITRO-2-PHENYLPROPYLAMINOBENZOICACID[NPPB]+2.088...NPPBME0455984549C137052.088407-
5-oxo-7-octenoicacid5-Oxo-7-octenoic acidME0452045312943-1.2262174-
5Z,8Z-tetradecadienoicacid5,8-Tetradecadienoic acidME0453995312409-1.0644196-
6-[3]-ladderane-1-hexanol6-[3]-Ladderane-1-hexanolME04549210244470-1.0599346-
6,8,10,12-pentadecatetraenal6,8,10,12-PentadecatetraenalME0454315283373-8.132538-
6,9,12-hexadecatrienoicacid6,9,12-hexadecatrienoic acidME0454635282811-1.0639892-
6alpha-Hydroxycastasterone6alpha-HydroxycastasteroneME04594915542699-1.0590609-
6alpha-Hydroxycastasterone+1.09183736alpha-HydroxycastasteroneME04594815542699-1.0918373-
6-Formylindolo[3,2-B]carbazole6-Formylindolo[3,2-B]carbazoleME0455451863-5.4170127-
6-methyltetrahydropterin6-MethyltetrahydropterinME0452863124-2.0724773-
7,12-Dioxo-5beta-cholan-24-oicAcid7,12-Dioxo-5beta-cholan-24-oic acidME0457955283916-1.0698233-
7,8-dihydroxystearicacid7,8-Dihydroxy stearic acidME0456575282928-1.0591278-
7-Aminoclonazepam7-AminoclonazepamME045549188298-2.0522072-
8-Amino-7-oxononanoate8-Amino-7-oxononanoic acidME04531025244029C010921.4514564-
8-Amino-7-oxononanoate+7.2947028-Amino-7-oxononanoic acidME04530925244029C010927.294702-
8-Hydroxypromazine-ME045601--3.0157893-
8-methoxy-13-hydroxy-9,11-octadecadienoicacid8-Methoxy-13-hydroxy-9,11-octadecadienoic acidME0456715283022-1.1081955-
8R-hydroxy-9Z-octadecenoicacid-ME045589--1.1003395-
9-amino-nonanoicacid9-Amino-nonanoic acidME045259136877-4.4826794-
9-chloro-10-hydroxy-hexadecanoicacid9-Chloro-10-hydroxy-hexadecanoic acidME045623656826C139491.2078001-
9-chloro-10-hydroxy-hexadecanoicacid+1.40757569-Chloro-10-hydroxy-hexadecanoic acidME045622656826C139491.4075756-
9-hydroxy-12-oxo-10-octadecenoicacid9-Hydroxy-12-oxo-10-octadecenoic acidME0456405282968-1.1443454-
9-lauroleicacid9-Dodecenoic acidME0453345282733-1.0400001-
9R-hydroxy-10E-octadecenoicacid9R-HOME(10E)ME0455905312845-1.05346-
ACECLIDINEAceclidineME0452501979D027501.437087-
AcetamideAcetamideME044929178C062440.89029264-
Acetamide+1.3928151AcetamideME044928178C062441.3928151-
Acetamide+2.071302AcetamideME044930178C062442.071302-
AcetoaceticacidAcetoacetic acidME04502996C001647.5117803-
AcetoinAcetoinME044987179C008101.0984722-
Acetoin+1.2081687AcetoinME044989179C008101.2081687-
Acetoin+1.6314733AcetoinME044988179C008101.6314733-
AcipimoxAcipimoxME04519739880-2.1532722-
AdenineAdenineME045134190C001473.5056396-
AGELASINE-ME045854--5.416588-
AlaLeuAla-LeuME045349259583-7.0862947-
AlaSerTrpAla-Ser-TrpME045778--2.7178218-
alpha-Hydroxymetoprololalpha-HydroxymetoprololME045543114962-6.351831-
AmilorideAmilorideME04541524906311C068211.511171-
Anandamide(20:2,n-6)Eicosadienoyl-EAME0457185283444-1.1215-
ANCITABINEAncitabineME04540025051-3.376438-
AnilineAnilineME0450056115C002925.5220013-
Aniline+5.6175404AnilineME0450066115C002925.6175404-
ANISOMYCINAnisomycinME045497253602C112816.507025-
ARECOLINEArecolineME0452032230C101291.4790455-
ArginineArginineME0452616322C000628.3382635-
AsnAlaAsnAsn-Ala-AsnME045658--1.1902683-
AsnProLysAsn-Pro-LysME045729--5.9758644-
AsymmetricdimethylarginineDimethylarginineME045350123831C036268.575597-
AzatadineAzatadineME04556619861C077741.1289248-
BenserazideBenserazideME0454752327-3.4307697-
beta-Alaninebeta-AlanineME044992239C000996.404423-
beta-Alanine+6.93935beta-AlanineME044993239C000996.93935-
beta-vinylacrylicacidbeta-Vinyl acrylic acidME045016642034-2.6169531-
BilirubinBilirubinME0462195280352C004861.1329374-
Bilirubin+3.949239BilirubinME0462205280352C004863.949239-
BiliverdinIXBiliverdinME0462105280353C005001.1864623-
BiliverdinIX+1.4045436BiliverdinME0462095280353C005001.4045436-
BiliverdinIX+1.4682751BiliverdinME0462125280353C005001.4682751-
BiliverdinIX+1.6236403BiliverdinME0462115280353C005001.6236403-
BiliverdinIX+2.0339859BiliverdinME0462075280353C005002.0339859-
BiliverdinIX+3.9496963BiliverdinME0462085280353C005003.9496963-
Bis(2-hydroxypropyl)amine-ME045128--4.8587575-
Bis(2-hydroxypropyl)amine+5.481559-ME045126--5.481559-
Bis(2-hydroxypropyl)amine+5.6003766-ME045127--5.6003766-
BuprenorphineBuprenorphineME045952644073C080076.5938244-
Buprenorphine+6.5073805BuprenorphineME045951644073C080076.5073805-
B-ureidoisobutyricacid-ME045183--2.8427072-
C17SphinganineC17 SphinganineME0455623247037-4.0602555-
CaffeineCaffeineME0453222519C074811.2804737-
campesta-5,22E-dien-3beta-ol24-epi-BrassicasterolME0458535283660C088131.0656513-
CapryloylglycineCapryloylglycineME04534184290-2.2937582-
CarbarylCarbarylME0453396129C074911.3630971-
carisoprodolCarisoprodolME0454882576C079279.393912-
CARYLOPHYLLENEOXIDE-ME045362--1.0647498-
cefamandolenafate-ME045935--2.0391972-
ChlorambucilChlorambucilME0456132708C069002.0512083-
Chloramphenicolalcohol-ME045506--2.8678248-
Chloramphenicolalcohol+3.2187703-ME045507--3.2187703-
ciclopiroxCiclopiroxME0453632749-1.5472832-
cis-11-HexadecenalCis-11-HexadecenalME04542562073-1.0808717-
CreatineCreatineME045116586C003006.9389777-
CreatinineCreatinineME045060588C007912.4072523-
Creatinine+4.034313CreatinineME045061588C007914.034313-
cyclandelateCyclandelateME0455222893-10.888737-
cyclohexylammoniumCyclohexylamineME045022--4.802736-
cyclohexylammonium+2.7358363CyclohexylamineME045021--2.7358363-
cyclohexylammonium+5.197659CyclohexylamineME045023--5.197659-
CysAsnThrCys-Asn-ThrME045692--5.427595-
CysIleHisCys-Ile-HisME045757--2.0444787-
CytosineCytosineME045056597C003802.1584818-
Cytosine+3.4283657CytosineME045057597C003803.4283657-
Cytosine+3.9679208CytosineME045058597C003803.9679208-
D-1-Piperideine-2-carboxylicacidD-1-Piperideine-2-carboxylic acidME0451001194C012585.7138333-
D-BiotinBiotinME045449171548C001203.3401358-
deschlorobenzoylIndomethacin-ME045356--2.6107166-
D-GlucoseGlucoseME0453465793C000312.7702193-
D-Glucose+2.9642036GlucoseME0452785793C000312.9642036-
D-Homogesterone-ME045662--6.4283266-
DiacetylDiacetylME044977650C007417.193367-
Diacetyl+2.5974343DiacetylME044979650C007412.5974343-
Diacetyl+2.7385557DiacetylME044978650C007412.7385557-
DiethanolamineDiethanolamineME0450438113C067725.2370005-
Diethanolamine+5.527126DiethanolamineME0450448113C067725.527126-
Diethanolamine+5.649868DiethanolamineME0450468113C067725.649868-
Diethanolamine+5.8253593DiethanolamineME0450478113C067725.8253593-
Diethanolamine+6.332912DiethanolamineME0450458113C067726.332912-
Diethanolamine+6.525427DiethanolamineME0450428113C067726.525427-
Diethanolamine+6.6559505DiethanolamineME0450418113C067726.6559505-
DIHYDROFISSINOLIDE-ME046055--5.423968-
DIHYDRO-OBLIQUIN-ME045452--1.7541665-
Dihydroxylycopene/OH-RhodopinDihydroxylycopeneME04618414502754-0.97793657-
DimethylglycineDimethylglycineME045034673C010261.7846118-
Dimethylglycine+2.050125DimethylglycineME045031673C010262.050125-
Dimethylglycine+2.8044205DimethylglycineME045033673C010262.8044205-
Dimethylglycine+4.069634DimethylglycineME045036673C010264.069634-
Dimethylglycine+6.2130203DimethylglycineME045035673C010266.2130203-
Dimethylglycine+6.4713974DimethylglycineME045032673C010266.4713974-
dimethylsulfoxideDimethyl sulfoxideME044949679C111431.8462195-
DL-2-Aminooctanoicacid2-Aminooctanoic acidME04521869522-6.686406-
DL-2-Aminooctanoicacid+6.143022-Aminooctanoic acidME04521669522-6.14302-
DL-2-Aminooctanoicacid+6.8929782-Aminooctanoic acidME04521769522-6.892978-
D-LeucicacidD-Leucic acidME045124439960C032641.6320212-
D-Leucicacid+1.7741078D-Leucic acidME045123439960C032641.7741078-
(E)-2-Methylglutaconicacid2-Methylglutaconic acidME045174--2.541954-
(E)-2-Methylglutaconicacid+2.72886782-Methylglutaconic acidME045172--2.7288678-
(E)-2-Methylglutaconicacid+7.18608672-Methylglutaconic acidME045173--7.1860867-
EcgonineEcgonineME045303443003C108586.5745387-
Ecgonine-methylester-ME045335--6.3121686-
EctoineEctoineME045154690C062317.267914-
epsilon-CaprolactamEpsilon-caprolactamME0450647768C065931.40922-
epsilon-Caprolactam+6.1013503Epsilon-caprolactamME0450637768C065936.1013503-
epsilon-Caprolactam+6.236251Epsilon-caprolactamME0450657768C065936.236251-
Ergoline-8-methanol,10-methoxy-1,6-dimethyl--ME045666--5.172648-
EstradiolvalerateEstradiol valerateME04572613791C128595.079062-
EstronesulfateEstrone 3-sulfateME0457143001028C025382.0164473-
EthosuximideEthosuximideME0451503291C075054.786851-
EthosuximideM7-ME045205--2.8850381-
FexofenadineFexofenadineME04601816417045C069995.351806-
FormestaneFormestaneME04561111273-6.5882998-
GabapentinGabapentinME0452543446C070187.0416536-
GlucoheptonicacidGlucoheptonic acidME04540725588-5.489075-
GlucosamineGlucosamineME045274441477C003292.558658-
Glucosamine+2.7338603GlucosamineME045273441477C003292.7338603-
GluGluGlu-GluME045520--5.533334-
Glutaral(Glutaraldehyde)GlutaralME0450243485C125181.1461207-
Glutaral(Glutaraldehyde)+6.687109GlutaralME0450253485C125186.687109-
GlycoursodeoxycholicacidGlycoursodeoxycholic acidME04591012310288-4.769728-
GuanidinosuccinicAcidGuanidinosuccinic acidME045263439918C031395.7202754-
GuanidinosuccinicAcid+5.802178Guanidinosuccinic acidME045262439918C031395.802178-
HARMINEHarmineME0453795280953C065381.7638779-
HECOGENINACETATE-ME045960--1.017476-
HippuricacidHippuric acidME045272464C015863.0041544-
HomoserineHomoserineME04508312647C002633.6562924-
Hydroxyhydroquinone1,2,4-TrihydroxybenzeneME04509710787C028142.5737567-
Hydroxyhydroquinone+2.7379341,2,4-TrihydroxybenzeneME04509810787C028142.737934-
HypoxanthineHypoxanthineME045137790C002622.6440878-
Hypoxanthine+2.7105587HypoxanthineME045136790C002622.7105587-
IleSerLysIle-Ser-LysME045712--0.98745143-
INDOLE-3-CARBINOLIndole-3-carbinolME0451843712-0.78765756-
Indole-3-ethanolTryptophanolME04529510685C009555.038-
Indole-3-ethanol+5.1084623TryptophanolME04529610685C009555.1084623-
Indole-3-ethanol+6.418022TryptophanolME04529410685C009556.418022-
IndoleacetaldehydeIndoleacetaldehydeME045211800C006374.597-
IndoleacrylicacidIndoleacrylic acidME04530815030923C003315.433206-
Indoleacrylicacid+5.4790144Indoleacrylic acidME04536915030923C003315.4790144-
Indoleacrylicacid+5.505976Indoleacrylic acidME04530715030923C003315.505976-
Indoleacrylicacid+5.610031Indoleacrylic acidME04530615030923C003315.610031-
isoamylnitrite-ME045076--1.4070989-
isoamylnitrite+1.8073217-ME045077--1.8073217-
IsoleucineIsoleucineME0451206306C004075.802-
IsoniazidIsoniazidME0451413767C070541.2840452-
IsopentenyladenineN6-(delta2-Isopentenyl)-adenineME04535392180C040837.1859117-
IsoquinolineIsoquinolineME04511157417613C063231.1286854-
IsoquinolineN-oxide-ME045176--1.1665803-
ISOSAFROLEIsosafroleME045228637796C104721.0673951-
ISOSAFROLE+1.0978807IsosafroleME045229637796C104721.0978807-
Ketaminemetabolite(Cyclohexanone,2-(2-chlorophenyl...-ME045516--2.6625488-
KOBUSONEKobusoneME0453963440569-1.0685999-
L-2-AminoadipicacidAminoadipic acidME045222469C009563.288732-
L-2-Aminoadipicacid+2.5918813Aminoadipic acidME045223469C009562.5918813-
L-4-Hydroxy-3-methoxy-a-methylphenylalanine-ME045401--2.0420208-
LacticacidLactic acidME044999107689C001862.658787-
LeucineLeucineME0451176106C001231.5686128-
Leucine+4.3551145LeucineME0451186106C001234.3551145-
Leucine+5.7213707LeucineME0451216106C001235.7213707-
Leucine+6.7406497LeucineME0451196106C001236.7406497-
LeupeptinLeupeptinME045863189069-1.1844426-
LeuProLeu-ProME045412--7.8548894-
LeuPro+8.030013Leu-ProME045413--8.030013-
LeuProProLeu-Pro-ProME045668--5.6400676-
LEVULINICACID,3-BENZYLIDENYL--ME045354--1.0318167-
L-gamma-Cyano-gamma-aminobutyricacid-ME045103--7.233923-
L-gamma-Cyano-gamma-aminobutyricacid+1.2438003-ME045104--1.2438003-
L-Glutamicaciddibutylester-ME045481--6.3726034-
Lorazepamglucuronide-ME046011--5.6070933-
L-UrobilinL-UrobilinME0462425280818C057931.4634181-
LysGlnIleLys-Gln-IleME045791--3.5092492-
LysHisMetLys-His-MetME045840--1.0981611-
MazindolMazindolME0455444020-2.0525434-
MefloquineMefloquineME04576640692C076335.7998233-
MethionineMethionineME0451876137C000733.297522-
MethylglyoxalPyruvaldehydeME044944880C005462.5891871-
Methylglyoxal+2.6626153PyruvaldehydeME044943880C005462.6626153-
MetTrpGlnMet-Trp-GlnME045939--5.030081-
MYCOPHENOLICACIDMycophenolic acidME04566349849463-5.552565-
myo-InositolMyo-inositolME045345892C001372.8289764-
N1-AcetylspermidineN1-AcetylspermidineME045311496C006128.636954-
N1,N4-Diacetylsulfanilamide-ME045471--1.0877879-
N-(2-hydroxyethyl)palmitamidePalmitoyl-EAME0455944671C165121.1796081-
N-(2-hydroxyethyl)stearamideStearoyl-EAME04567427902-1.1668111-
N2,N2-DimethylguanosineN2,N2-DimethylguanosineME04563692919-3.3803513-
N'-5Z,8Z,11Z,14Z-eicosatetraenoyl-N''-diethyl-ethy...-ME0458595283407-1.0965627-
N-AcetylarylamineN-AcetylarylamineME045135904C025585.805092-
N-AcetylcadaverineN-AcetylcadaverineME045175189087-6.259892-
NadololNadololME04562939147C072496.140817-
NalorphineNalorphineME0456375284595C117871.0984021-
NaphazolineNaphazolineME04537411079-4.134547-
N-arachidonoylD-serineN-Arachidonoyl D-serineME04580310548500-5.6135354-
NetilmicinNetilmicinME045964441306C076574.1313305-
NevirapineNevirapineME0454994463C072631.500935-
N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine-ME045496--5.1699085-
n-HexanoicAcidCaproic acidME0450738892C015851.230315-
N-HISTIDYL-2-AMINONAPHTHALENE(betaNA)-ME045532--1.1021628-
NiacinamideNiacinamideME045090936C001531.6075301-
N-Methyl-2-pyridone-5-carboxamide(Nudifloramide)-ME045194--1.9183118-
N-methyl-Gabapentin-ME045304--1.205244-
n-methylnicotinamideN-MethylnicotinamideME04513864950-1.3033913-
n-methylnicotinamide+6.0330334N-MethylnicotinamideME04513964950-6.0330334-
N,N-dimethylhistidineN,N-DimethylhistidineME045298440274C042594.697116-
N,O-Didesmethylvenlafaxine-ME045459--1.1850916-
NorcodeineNorcodeineME0455525359402-1.1208724-
NormeperidinicacidNormeperidinicacidME0453587057944-6.1153264-
N(pai)-Methyl-L-histidine3-MethylhistidineME04524964969C011523.6464064-
N-propyl-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetrae...-ME0458575283428-1.1980872-
o-Hydroxyaniline2-AminophenolME0450555801C019876.0257587-
OLEANANOICACIDACETATE-ME046017--1.0735099-
OphiobolinAOphiobolin AME0458155281387C091455.376852-
o-Toluenesulfamide-ME045253--5.8102994-
p-AminobenzoicacidP-Aminobenzoic acidME045140978C005686.6832967-
PantothenicAcidPantothenic acidME045392988C008642.489793-
Parasiloxanthin/7,8-Dihydrozeaxanthin7,8-DihydrozeaxanthinME04618116061229-1.0547636-
p-Coumaricacid4-Hydroxycinnamic acidME045232637542C008115.805054-
pentanamidePentanamideME04502853630576C018427.511506-
PergolidePergolideME04565047811C074251.0905815-
PGF2alphaisopropylesterPGF2alpha isopropyl esterME0458085283077-1.1288795-
PhenacetinePhenacetinME0452754754C075915.9942465-
Phenylethylmalonamide(PEMA)PhenylethylmalonamideME04536023611C074992.8969805-
PhenylmethylmethylketonePhenylacetoneME0451297678C155121.1021867-
PhthalicacidMono-2-ethylhexylEsterMonoethylhexyl phthalic acidME04552720393C033431.0278387-
p-Hydroxyaniline4-AminophenolME045054403C023720.84499973-
p-HYDROXYCINNAMALDEHYDE(E)-3-(4-Hydroxyphenyl)-2-propenalME045186641301C056085.610446-
PinacidilPindacME04545055329C137291.3926458-
Pinacidil+6.5333734PindacME045451--6.5333734-
Pinacidil-N-Oxide-ME045490--7.3511677-
ProArgAspPro-Arg-AspME045789--1.1219872-
ProHisPro-HisME045466--5.8276343-
ProlineProlineME045070145742C001486.302441-
Proline+1.2899779ProlineME045069145742C001481.2899779-
Propionylglycinemethylester-ME045177--2.063841-
Propionylglycinemethylester+3.163646-ME045178--3.163646-
Propionylglycinemethylester+6.2598743-ME045179--6.2598743-
PropofolPropofolME0452714943C075231.0510482-
PROPOXURPropoxurME0453704944C143341.3579435-
ProTyrPro-TyrME045526--1.2286-
PurinePurineME0450841044C004650.93584925-
Purine+0.8148545PurineME0450861044C004650.8148545-
Purine+1.0468682PurineME0450851044C004651.0468682-
Pyrazinoicacid-ME04509257429767-2.1526847-
PyridinePyridineME04495012196969C007471.2703334-
PyridoxaminePyridoxamineME0452471052C005341.5771261-
PyroglutamicacidPyroglutamic acidME0451077405C018795.1699767-
Pyroglutamicacid+5.8255005Pyroglutamic acidME0451087405C018795.8255005-
Pyroglutamicacid+6.828353Pyroglutamic acidME0451097405C018796.828353-
QUERCETINTETRAMETHYL(5,7,3',4')ETHER-ME045734--2.0315366-
QuinoneQuinoneME0450504650C004722.6441548-
Rimiterol-ME04539770685132-2.2859547-
SalicyluricacidSalicyluric acidME04532410253C075882.1221669-
S-MethylpenicillamineS-MethylpenicillamineME0452313082390-3.968599-
sn-1,2-DioctanoylglycerolDG 8:0_8:0ME045709148879-1.1093875-
stigmasta-7,22E,25-trien-3beta-olStigmasta-7,22E,25-trien-3beta-olME0458795283656-1.0525439-
SulfaquinoxalineSulfaquinoxalineME0455955338-2.791187-
TaurineTaurineME0450941123C002455.2419195-
TEGASERODTegaserodME045606--7.09571-
TEGASEROD+6.4934783TegaserodME045607--6.4934783-
TerephthalicacidTerephthalic acidME0452397489C063371.0161121-
TetrahydrofuranTetrahydrofuranME0449458028-1.2101412-
TheobromineTheobromineME0452795429C074801.3522629-
Theobromine+1.4370109TheobromineME0452805429C074801.4370109-
TiamulinTiamulinME046005656958C120656.4403963-
Tiamulin+6.5371113TiamulinME046006656958C120656.5371113-
TranexamicacidTranexamic acidME045208-C125354.7986984-
Tranexamicacid+1.6364517Tranexamic acidME045207-C125351.6364517-
Tranexamicacid+6.7028675Tranexamic acidME045206-C125356.7028675-
TraumaticacidTraumatic acidME0454115283028C163081.0818081-
TrihydroxycoprostanoicacidTrihydroxycoprostanoic acidME045945122166-1.1373332-
TrimethylamineTrimethylamineME0449311146C005655.747294-
TriparanolTriparanolME045169--1.6634947-
Triparanol+6.444099TriparanolME045170--6.444099-
Triparanol+6.739891TriparanolME045171--6.739891-
Triparanol+7.1791935TriparanolME045168--7.1791935-
TROMETHAMINE-ME045160--5.0170226-
TROMETHAMINE+5.1856112-ME045158--5.1856112-
TROMETHAMINE+5.4366517-ME045161--5.4366517-
TROMETHAMINE+5.5924644-ME045162--5.5924644-
TROMETHAMINE+5.7465215-ME045165--5.7465215-
TROMETHAMINE+5.827722-ME045166--5.827722-
TROMETHAMINE+5.9955096-ME045163--5.9955096-
TROMETHAMINE+6.2190123-ME045159--6.2190123-
TROMETHAMINE+6.6530137-ME045164--6.6530137-
TrpAlaIleTrp-Ala-IleME045793--1.2448509-
TrpArgGlyTrp-Arg-GlyME045847--1.198362-
TrpTyrTyrTrp-Tyr-TyrME046094--3.300751-
UbiquinoneUbiquinone-1ME0454604462C003991.3740152-
Ubiquinone+1.1367501Ubiquinone-2ME0454614462C003991.1367501-
UracilUracilME0450591174C001061.6182606-
UreaUreaME0449321176C000862.0711994-
Urea+5.482235UreaME0449531176C000865.482235-
UricacidUric acidME0452451175C003663.4792967-
UridineUridineME0454466029C002992.1524785-
UrocanicacidUrocanic acidME045142736715C007851.672989-
Urocanicacid+2.856702Urocanic acidME045143736715C007852.856702-
URSINICACID-ME045521--5.5716996-
VALERYLSALYCILATE-ME045394--1.1502308-
ValHisAsnVal-His-AsnME045749--1.0690416-
ValineValineME0450756287C001835.996155-
Valine+6.60313ValineME0450786287C001836.60313-
ValSerLysVal-Ser-LysME045244--1.070081-
ValSerLys+1.0849711Val-Ser-LysME045688--1.0849711-
VigabatrinVigabatrinME0451125665C075005.8849573-
Vigabatrin+6.2900124VigabatrinME0451135665C075006.2900124-
(Z)-N-(2-hydroxyethyl)hexadec-7-enamide-ME045583--1.042607-


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
10,12,15-octadecatrienoicacid10,12,15-Octadecatrienoic acidME0455285282824-1.0556668-
(10E)-19-fluorovitaminD3/(10E)-19-fluorocholecalci...(10E)-19-Fluorovitamin D3ME0458589547410-1.1113684-
10-hydroxy-2E,8E-Decadiene-4,6-diynoicacid10-Hydroxy-2E,8E-decadiene-4,6-diynoic acidME045282--1.1528398-
10-hydroxy-2E,8E-Decadiene-4,6-diynoicacid+1.20595...10-Hydroxy-2E,8E-decadiene-4,6-diynoic acidME045281--1.2059581-
1-(11E-octadecenoyl)-rac-glycerolMG 18:1ME0457285319879-1.1173187-
11-deoxy-PGE211-Deoxy-PGE2ME04569453394165-1.1569245-
12-amino-dodecanoicacid12-Amino-dodecanoic acidME0453846102805-1.2085509-
12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acidME045800154474-0.8925333-
12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid+1.006...12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acidME045802154474-1.0063637-
12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid+1.175...12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acidME045801154474-1.175578-
1,2-di-(9Z-hexadecenoyl)-3-(9Z,12Z-heptadecadienoy...TG 17:2_18:1_18:1ME0464649544003-5.918354-
1,2-Didecanoyl-glycerol(10:0)-ME045816--1.0704348-
12-Ketodeoxycholicacid12-Ketolithocholic acidME0458553080612-1.0903387-
12-oxo-9-octadecynoicacid12-Oxo-9-octadecynoic acidME045574349300-1.066978-
1-(2-Pyrimidyl)piperazine1-(2-Pyrimidyl)piperazineME045234--4.815694-
1-(2-Pyrimidyl)piperazine+5.27601431-(2-Pyrimidyl)piperazineME045233--5.2760143-
12Z,15Z-octadecadienoicacid12Z,15Z-Octadecadienoic acidME0455335312453-1.0553014-
1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE[DPCPX]-ME045617--5.410817-
13S-hydroxy-9E,11Z-octadecadienoicacid-ME045581--1.0632938-
(+/-)14,15-EpETrE14,15-EpETrEME0456655283205C147711.1014147-
14-hydroxy-12-tetradecenoicacid14-Hydroxy-12-tetradecenoic acidME04544071334318-1.0735054-
14-methyl-1-hexadecanol14-Methyl-1-hexadecanolME0454745283264-6.6018653-
1,4-MethylimidazoleaceticacidMethylimidazoleacetic acidME04514775810C058287.3354774-
16-hydroperoxy-9Z,12,14E-octadecatrienoicacid16-HpOTrEME0456335282867-1.1254731-
1-(8-[3]-ladderane-octanoyl)-2-(8-[3]-ladderane-oc...-ME04645924779540-4.3624473-
1-(9Z,12Z-heptadecadienoyl)-2-(5Z,8Z,11Z,14Z,17Z-e...-ME0462979543777-1.0735849-
1-(9Z,12Z-octadecadienoyl)-rac-glycerolMG 18:2ME0457235283469-1.0918388-
1-(9Z-hexadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn...DG 16:1_17:2ME0461919543687-1.0555121-
1alpha,18-dihydroxyvitaminD_3/1alpha,18-dihydroxyc...1alpha,18-Dihydroxyvitamin D3 / 1alpha,18-DihydroxycholecalciferolME0458465283733-1.0927311-
1alpha,25-dihydroxy-11beta-phenylvitaminD3/1alpha,...-ME0460029547633-1.1471081-
1alpha,25-dihydroxy-22-oxavitaminD33-hemiglutarate...-ME0461029547596-6.1873183-
1alpha,25-dihydroxy-24-oxovitaminD_3/1alpha,25-dih...-ME0458725283703-1.1451617-
1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy)vitami...-ME0460629547631-1.0716765-
1alpha,25-dihydroxy-3-deoxy-3-thiavitaminD3/1alpha...-ME0458509547300-1.1358331-
1alpha-hydroxy-18-[m-(1-hydroxy-1-ethylpropyl)-ben...-ME0461259547685-1.1388863-
1beta,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin...-ME0459989547582-1.0867635-
1-heneicosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahex...-ME0464655283494-5.0013165-
1-heptadecanoyl,2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)...-ME0464535283493-5.0849004-
1-hexadecanoyl-sn-glycerolMG 16:0/0:0/0:0ME0456843084463-1.0808929-
1-Hexadecyl-2-arachidonoyl-glycerolPC O-16:0/20:4ME04625916759358-4.4339747-
1-Hexadecylamine1-HexadecylamineME0454368926-2.645276-
1-Hexadecylamine+3.65421411-HexadecylamineME0454358926-3.6542141-
1-HydroxyvitaminD33-D-glucopyranoside1-Hydroxyvitamin D3 3-D-glucopyranosideME04619024779645-6.404495-
1-Methyladenosine1-MethyladenosineME04553527476C024946.059154-
1-Methylguanine1-MethylguanineME04523570315C041523.7436695-
1-Methylguanosine1-MethylguanosineME04558296373C045453.0870566-
1-Methylinosine1-MethylinosineME04553665095-2.4217954-
1-Methylpiperazine1-MethylpiperazineME04502611170923-3.4210293-
1-Methyluricacid1-Methyluric acidME04528769726C163592.2867913-
1-O-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-doco...-ME0464515283497-4.384012-
1-octadecanoyl-rac-glycerol-ME045735--1.0704623-
1-Phenyl-2-(diethylamino)-1-propanol-ME045364--1.1024413-
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoicacid(1S,2S)-3-Oxo-2-pentyl-cyclopentanebutanoic acidME045432--1.0772803-
20-oxo-heneicosanoicacid20-Oxoheneicosanoic acidME0457015312924-1.0688146-
(20R)-1alpha,25-dihydroxy-20-phenyl-16,17-didehydr...-ME0459659547680-1.1244284-
(22E,24E)-1alpha,25-dihydroxy-26,27-diethyl-22,23,...-ME0460319547617-1.1324631-
(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24...-ME0459559547559-1.147525-
(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24...-ME0459569547559-1.1406572-
(23R)-1alpha,23,25-trihydroxy-24-oxovitaminD3/(23R...-ME0459039547405-1.1769531-
(23R,25R)-1alpha,25-dihydroxyvitaminD326,23-lacton...-ME0458959547368-5.698626-
2,4-octadienal(E,E)-2,4-OctadienalME0450935283329-1.063317-
(24S)-1alpha,24-dihydroxy-22-oxa-20-epivitaminD3/(...-ME0458519547314-1.0748647-
(24S)-1alpha,24-dihydroxy-22-oxavitaminD3/(24S)-1a...-ME045852--0.92606527-
2,5-decadienoicacid2,5-Decadienoic acidME0452485312353-1.0819322-
25-hydroxy-26,27-dimethylvitaminD3/25-hydroxy-26,2...-ME0458679547523-1.0220449-
25-Hydroxy[26,27-methyl]vitaminD33beta-(1,2-epoxyp...25-Hydroxy[26,27-methyl]vitamin D3 3beta-(1,2-epoxypropyl)etherME04589324779631-1.0998793-
2-Amino-2-methyl-1-propanol-ME044994--1.5630761-
2-Amino-2-methyl-1-propanol+4.6926875-ME044998--4.6926875-
2-Amino-2-methyl-1-propanol+5.1998544-ME044996--5.1998544-
2-Amino-2-methyl-1-propanol+5.3564744-ME044997--5.3564744-
2-Amino-2-methyl-1-propanol+5.645574-ME044995--5.645574-
2-Amino-3-methyl-1-butanol-ME045039--5.751033-
2-Amino-3-methyl-1-butanol+6.472044-ME045038--6.472044-
2-Aminopropanol2-AminopropanolME044947--1.7960457-
2-Aminopropanol+6.32861472-AminopropanolME044948--6.3286147-
2-decylenicacid2-Decenoic acidME0452515282724-1.0459135-
2-docosanamidoethanesulfonicacid-ME045906--5.293774-
2-Ethylisonicotinicacid2-EthylisonicotinicacidME04519210125075-0.7490423-
2-Hydroxyadipicacid2-Hydroxyadipic acidME045227193530C023602.5044005-
2-Hydroxyadipicacid+2.03585962-Hydroxyadipic acidME045225193530C023602.0358596-
2-Hydroxyadipicacid+2.744192-Hydroxyadipic acidME045226193530C023602.74419-
2-Hydroxyiminodibenzyl2-HydroxyiminodibenzylME0453786427991-2.4213085-
2-Methyl-5-isopropylhexa-2Z,5-dienal2-Methyl-5-isopropylhexa-2Z,5-dienalME0451955280680C044351.0550998-
2-Methylbutyrylglycine2-MethylbutyrylglycineME045213193872-1.8581738-
2-Methylbutyrylglycine+2.07748222-MethylbutyrylglycineME045212193872-2.0774822-
2-Methylbutyrylglycine+3.19586132-MethylbutyrylglycineME045214193872-3.1958613-
2-Methylbutyrylglycine+6.55587772-MethylbutyrylglycineME045215193872-6.5558777-
2-Octenedioicacid2-Octenedioic acidME045257225490-6.7032104-
2-Oxo-4E-hexenoicacid2-Oxo-4E-hexenoic acidME0451025280996C067612.0363421-
2-Pyrrolidinone2-PyrrolidinoneME04497012025C111181.5879394-
2-Pyrrolidinone+2.06972862-PyrrolidinoneME04496612025C111182.0697286-
2-Pyrrolidinone+2.83197862-PyrrolidinoneME04496712025C111182.8319786-
2-Pyrrolidinone+3.29703282-PyrrolidinoneME04496812025C111183.2970328-
2-Pyrrolidinone+3.7865962-PyrrolidinoneME04496912025C111183.786596-
2R-aminoheptanoicacid2R-Aminoheptanoic acidME045182--7.193232-
2R-aminoheptanoicacid+6.3524422R-Aminoheptanoic acidME045181--6.352442-
2-tridecene-4,7-diynal2-Tridecene-4,7-diynalME0453735283365-2.1115332-
3,3,45-Tetrahydroxystilbene-ME045448--1.6182361-
3,3,45-Tetrahydroxystilbene+3.5932326-ME045447--3.5932326-
3-(3-Indolyl)-2-oxopropanoicacidIndolepyruvateME045352803C003315.8040547-
3,4,5-Trimethoxycinnamicacid3,4,5-Trimethoxycinnamic acidME045423735755-1.5375124-
3,4-Dihydrospirilloxanthin3,4-DihydrospirilloxanthinME04625216061284-1.0482203-
3,6,8-dodecatrien-1-ol3,6,8-Dodecatrien-1-olME0452835283307-1.040966-
3,6-octadecadiynoicacid3,6-Octadecadiynoic acidME0455235312645-1.0777537-
3alpha,12alpha,25-trihydroxy-5beta-cholestan-7-one3alpha,12alpha,25-Trihydroxy-5beta-cholestan-7-oneME0459625284204-1.073195-
3-Amino-2-piperidone3-Amino-2-piperidoneME0450675200225-5.827565-
3-Aminoquinoline3-AminoquinolineME04524011375-1.6264418-
3-DeoxyvitaminD33-Deoxyvitamin D3ME04575124779628-0.9180716-
3-dodecynoicacid3-Dodecynoic acidME0453285312606-1.0525545-
3E,13Z-octadecadien-1-ol3E,13Z-Octadecadien-1-olME0455015283297-1.070258-
3E,5E-tridecadienoicacid3E,5E-Tridecadienoic acidME0453775312396-1.1855154-
3-IndoleaceticAcidIndoleacetic acidME045264802C009541.1343659-
3-Indolepropionicacid3-Indolepropionic acidME0453123744-1.1146102-
(3-Methoxy-4-hydroxyphenyl)ethyleneglycolsulfate3-Methoxy-4-hydroxyphenylethyleneglycol sulfateME045494--5.5069423-
3'-Methoxy-E,E-dienoestrol-ME045660--2.1195443-
3-NitrotyrosineNitrotyrosineME045406235719-2.153043-
3-oxo-4-pentenoicacid3-Oxo-4-pentenoic acidME045066--2.561609-
3R-hydroxy-5Z-dodecenoicacid3R-Hydroxy-5Z-dodecenoic acidME0453825312807-1.0842729-
3-tert-butyl-3-butenoicacid3-tert-Butyl-3-butenoic acidME0451555282665-1.0832257-
4,6-dioxoheptanoicacidSuccinylacetoneME0452095312-6.9250965-
4,7,10,13,16-docosapentaenoicacid4,7,10,13,16-Docosapentaenoic acidME045683--0.8921706-
4,7,10,13-hexadecatetraenoicacid4,7,10,13-Hexadecatetraenoic acidME0454589543611-1.1237208-
4,8,12,15,19,21-tetracosahexaenoicacid4,8,12,15,19,21-Tetracosahexaenoic acidME0457275282851-1.1945221-
4-Aminobutyraldehyde4-AminobutyraldehydeME044985118C005554.714699-
4-Aminobutyraldehyde+5.17938144-AminobutyraldehydeME044982118C005555.1793814-
4-Aminobutyraldehyde+5.2718774-AminobutyraldehydeME044980118C005555.271877-
4-Aminobutyraldehyde+5.3828664-AminobutyraldehydeME044981118C005555.382866-
4-Aminobutyraldehyde+5.6176054-AminobutyraldehydeME044983118C005555.617605-
4-Aminobutyraldehyde+6.5100294-AminobutyraldehydeME044984118C005556.510029-
4-(diaminomethylideneamino)butanoicacid4-Guanidinobutanoic acidME045180500C010356.092447-
4-dodecynoicacid4-Dodecynoic acidME0453275312607-1.1956495-
4-Hydroxybenzylcyanide4-HydroxybenzeneacetonitrileME045125--0.7902259-
4-Hydroxybenzylcyanide+6.599524-HydroxybenzeneacetonitrileME045201--6.59952-
4-Hydroxybenzylcyanide+6.6094664-HydroxybenzeneacetonitrileME045202--6.609466-
4-Hydroxypyridine4-PyridoneME045009--0.8238916-
4-Hydroxypyridine+1.3056174-PyridoneME045010--1.305617-
4-Hydroxypyridine+3.0569154-PyridoneME045011--3.056915-
4-Pyridoxicacid4-Pyridoxic acidME0452926723C008472.7232323-
4-Pyridoxicacid+2.81160024-Pyridoxic acidME0452936723C008472.8116002-
4-undecynoicacid4-Undecynoic acidME0452895312731-1.2068238-
5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylh...5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylhydantoinME045626152954-5.1698422-
5-Acetyl-4-methylthiazole5-Acetyl-4-methylthiazoleME045149162292-1.5092238-
5-Ethyl-5-(1-methyl-3-carboxypropyl)barbituricacid-ME045473--3.0417173-
5-(hydroxymethyl)-2-FurancarboxylicacidSumiki's acidME04515280642-5.270854-
5-(hydroxymethyl)-2-Furancarboxylicacid+5.6119556Sumiki's acidME04515380642-5.6119556-
5-(hydroxymethyl)-2-Furancarboxylicacid+5.7976537Sumiki's acidME04515180642-5.7976537-
5-Methylthioribose5-MethylthioriboseME045277439904C030892.807837-
5-NITRO-2-PHENYLPROPYLAMINOBENZOICACID[NPPB]NPPBME0455994549C137051.1544144-
5-NITRO-2-PHENYLPROPYLAMINOBENZOICACID[NPPB]+1.813...NPPBME0456004549C137051.8134243-
5-NITRO-2-PHENYLPROPYLAMINOBENZOICACID[NPPB]+2.088...NPPBME0455984549C137052.088407-
5-oxo-7-octenoicacid5-Oxo-7-octenoic acidME0452045312943-1.2262174-
5Z,8Z-tetradecadienoicacid5,8-Tetradecadienoic acidME0453995312409-1.0644196-
6-[3]-ladderane-1-hexanol6-[3]-Ladderane-1-hexanolME04549210244470-1.0599346-
6,8,10,12-pentadecatetraenal6,8,10,12-PentadecatetraenalME0454315283373-8.132538-
6,9,12-hexadecatrienoicacid6,9,12-hexadecatrienoic acidME0454635282811-1.0639892-
6alpha-Hydroxycastasterone6alpha-HydroxycastasteroneME04594915542699-1.0590609-
6alpha-Hydroxycastasterone+1.09183736alpha-HydroxycastasteroneME04594815542699-1.0918373-
6-Formylindolo[3,2-B]carbazole6-Formylindolo[3,2-B]carbazoleME0455451863-5.4170127-
6-methyltetrahydropterin6-MethyltetrahydropterinME0452863124-2.0724773-
7,12-Dioxo-5beta-cholan-24-oicAcid7,12-Dioxo-5beta-cholan-24-oic acidME0457955283916-1.0698233-
7,8-dihydroxystearicacid7,8-Dihydroxy stearic acidME0456575282928-1.0591278-
7-Aminoclonazepam7-AminoclonazepamME045549188298-2.0522072-
8-Amino-7-oxononanoate8-Amino-7-oxononanoic acidME04531025244029C010921.4514564-
8-Amino-7-oxononanoate+7.2947028-Amino-7-oxononanoic acidME04530925244029C010927.294702-
8-Hydroxypromazine-ME045601--3.0157893-
8-methoxy-13-hydroxy-9,11-octadecadienoicacid8-Methoxy-13-hydroxy-9,11-octadecadienoic acidME0456715283022-1.1081955-
8R-hydroxy-9Z-octadecenoicacid-ME045589--1.1003395-
9-amino-nonanoicacid9-Amino-nonanoic acidME045259136877-4.4826794-
9-chloro-10-hydroxy-hexadecanoicacid9-Chloro-10-hydroxy-hexadecanoic acidME045623656826C139491.2078001-
9-chloro-10-hydroxy-hexadecanoicacid+1.40757569-Chloro-10-hydroxy-hexadecanoic acidME045622656826C139491.4075756-
9-hydroxy-12-oxo-10-octadecenoicacid9-Hydroxy-12-oxo-10-octadecenoic acidME0456405282968-1.1443454-
9-lauroleicacid9-Dodecenoic acidME0453345282733-1.0400001-
9R-hydroxy-10E-octadecenoicacid9R-HOME(10E)ME0455905312845-1.05346-
ACECLIDINEAceclidineME0452501979D027501.437087-
AcetamideAcetamideME044929178C062440.89029264-
Acetamide+1.3928151AcetamideME044928178C062441.3928151-
Acetamide+2.071302AcetamideME044930178C062442.071302-
AcetoaceticacidAcetoacetic acidME04502996C001647.5117803-
AcetoinAcetoinME044987179C008101.0984722-
Acetoin+1.2081687AcetoinME044989179C008101.2081687-
Acetoin+1.6314733AcetoinME044988179C008101.6314733-
AcipimoxAcipimoxME04519739880-2.1532722-
AdenineAdenineME045134190C001473.5056396-
AGELASINE-ME045854--5.416588-
AlaLeuAla-LeuME045349259583-7.0862947-
AlaSerTrpAla-Ser-TrpME045778--2.7178218-
alpha-Hydroxymetoprololalpha-HydroxymetoprololME045543114962-6.351831-
AmilorideAmilorideME04541524906311C068211.511171-
Anandamide(20:2,n-6)Eicosadienoyl-EAME0457185283444-1.1215-
ANCITABINEAncitabineME04540025051-3.376438-
AnilineAnilineME0450056115C002925.5220013-
Aniline+5.6175404AnilineME0450066115C002925.6175404-
ANISOMYCINAnisomycinME045497253602C112816.507025-
ARECOLINEArecolineME0452032230C101291.4790455-
ArginineArginineME0452616322C000628.3382635-
AsnAlaAsnAsn-Ala-AsnME045658--1.1902683-
AsnProLysAsn-Pro-LysME045729--5.9758644-
AsymmetricdimethylarginineDimethylarginineME045350123831C036268.575597-
AzatadineAzatadineME04556619861C077741.1289248-
BenserazideBenserazideME0454752327-3.4307697-
beta-Alaninebeta-AlanineME044992239C000996.404423-
beta-Alanine+6.93935beta-AlanineME044993239C000996.93935-
beta-vinylacrylicacidbeta-Vinyl acrylic acidME045016642034-2.6169531-
BilirubinBilirubinME0462195280352C004861.1329374-
Bilirubin+3.949239BilirubinME0462205280352C004863.949239-
BiliverdinIXBiliverdinME0462105280353C005001.1864623-
BiliverdinIX+1.4045436BiliverdinME0462095280353C005001.4045436-
BiliverdinIX+1.4682751BiliverdinME0462125280353C005001.4682751-
BiliverdinIX+1.6236403BiliverdinME0462115280353C005001.6236403-
BiliverdinIX+2.0339859BiliverdinME0462075280353C005002.0339859-
BiliverdinIX+3.9496963BiliverdinME0462085280353C005003.9496963-
Bis(2-hydroxypropyl)amine-ME045128--4.8587575-
Bis(2-hydroxypropyl)amine+5.481559-ME045126--5.481559-
Bis(2-hydroxypropyl)amine+5.6003766-ME045127--5.6003766-
BuprenorphineBuprenorphineME045952644073C080076.5938244-
Buprenorphine+6.5073805BuprenorphineME045951644073C080076.5073805-
B-ureidoisobutyricacid-ME045183--2.8427072-
C17SphinganineC17 SphinganineME0455623247037-4.0602555-
C20-OHSulfatide-ME046467--5.0791574-
CaffeineCaffeineME0453222519C074811.2804737-
campesta-5,22E-dien-3beta-ol24-epi-BrassicasterolME0458535283660C088131.0656513-
CapryloylglycineCapryloylglycineME04534184290-2.2937582-
CarbarylCarbarylME0453396129C074911.3630971-
carisoprodolCarisoprodolME0454882576C079279.393912-
CARYLOPHYLLENEOXIDE-ME045362--1.0647498-
cefamandolenafate-ME045935--2.0391972-
ChlorambucilChlorambucilME0456132708C069002.0512083-
Chloramphenicolalcohol-ME045506--2.8678248-
Chloramphenicolalcohol+3.2187703-ME045507--3.2187703-
ciclopiroxCiclopiroxME0453632749-1.5472832-
cis-11-HexadecenalCis-11-HexadecenalME04542562073-1.0808717-
CreatineCreatineME045116586C003006.9389777-
CreatinineCreatinineME045060588C007912.4072523-
Creatinine+4.034313CreatinineME045061588C007914.034313-
cyclandelateCyclandelateME0455222893-10.888737-
cyclohexylammoniumCyclohexylamineME045022--4.802736-
cyclohexylammonium+2.7358363CyclohexylamineME045021--2.7358363-
cyclohexylammonium+5.197659CyclohexylamineME045023--5.197659-
CysAsnThrCys-Asn-ThrME045692--5.427595-
CysIleHisCys-Ile-HisME045757--2.0444787-
CytosineCytosineME045056597C003802.1584818-
Cytosine+3.4283657CytosineME045057597C003803.4283657-
Cytosine+3.9679208CytosineME045058597C003803.9679208-
D-1-Piperideine-2-carboxylicacidD-1-Piperideine-2-carboxylic acidME0451001194C012585.7138333-
D-BiotinBiotinME045449171548C001203.3401358-
deschlorobenzoylIndomethacin-ME045356--2.6107166-
D-GlucoseGlucoseME0453465793C000312.7702193-
D-Glucose+2.9642036GlucoseME0452785793C000312.9642036-
D-Homogesterone-ME045662--6.4283266-
DiacetylDiacetylME044977650C007417.193367-
Diacetyl+2.5974343DiacetylME044979650C007412.5974343-
Diacetyl+2.7385557DiacetylME044978650C007412.7385557-
DiethanolamineDiethanolamineME0450438113C067725.2370005-
Diethanolamine+5.527126DiethanolamineME0450448113C067725.527126-
Diethanolamine+5.649868DiethanolamineME0450468113C067725.649868-
Diethanolamine+5.8253593DiethanolamineME0450478113C067725.8253593-
Diethanolamine+6.332912DiethanolamineME0450458113C067726.332912-
Diethanolamine+6.525427DiethanolamineME0450428113C067726.525427-
Diethanolamine+6.6559505DiethanolamineME0450418113C067726.6559505-
DIHYDROFISSINOLIDE-ME046055--5.423968-
DIHYDRO-OBLIQUIN-ME045452--1.7541665-
Dihydroxylycopene/OH-RhodopinDihydroxylycopeneME04618414502754-0.97793657-
DimethylglycineDimethylglycineME045034673C010261.7846118-
Dimethylglycine+2.050125DimethylglycineME045031673C010262.050125-
Dimethylglycine+2.8044205DimethylglycineME045033673C010262.8044205-
Dimethylglycine+4.069634DimethylglycineME045036673C010264.069634-
Dimethylglycine+6.2130203DimethylglycineME045035673C010266.2130203-
Dimethylglycine+6.4713974DimethylglycineME045032673C010266.4713974-
dimethylsulfoxideDimethyl sulfoxideME044949679C111431.8462195-
DL-2-Aminooctanoicacid2-Aminooctanoic acidME04521869522-6.686406-
DL-2-Aminooctanoicacid+6.143022-Aminooctanoic acidME04521669522-6.14302-
DL-2-Aminooctanoicacid+6.8929782-Aminooctanoic acidME04521769522-6.892978-
D-LeucicacidD-Leucic acidME045124439960C032641.6320212-
D-Leucicacid+1.7741078D-Leucic acidME045123439960C032641.7741078-
(E)-2-Methylglutaconicacid2-Methylglutaconic acidME045174--2.541954-
(E)-2-Methylglutaconicacid+2.72886782-Methylglutaconic acidME045172--2.7288678-
(E)-2-Methylglutaconicacid+7.18608672-Methylglutaconic acidME045173--7.1860867-
EcgonineEcgonineME045303443003C108586.5745387-
Ecgonine-methylester-ME045335--6.3121686-
EctoineEctoineME045154690C062317.267914-
epsilon-CaprolactamEpsilon-caprolactamME0450647768C065931.40922-
epsilon-Caprolactam+6.1013503Epsilon-caprolactamME0450637768C065936.1013503-
epsilon-Caprolactam+6.236251Epsilon-caprolactamME0450657768C065936.236251-
Ergoline-8-methanol,10-methoxy-1,6-dimethyl--ME045666--5.172648-
ErythromycinErythromycinME0464628233C080316.4870644-
EstradiolvalerateEstradiol valerateME04572613791C128595.079062-
EstronesulfateEstrone 3-sulfateME0457143001028C025382.0164473-
EthosuximideEthosuximideME0451503291C075054.786851-
EthosuximideM7-ME045205--2.8850381-
FexofenadineFexofenadineME04601816417045C069995.351806-
FormestaneFormestaneME04561111273-6.5882998-
GabapentinGabapentinME0452543446C070187.0416536-
GlcAbeta-Cer(d18:1/18:0)GlcAbeta-Cer 18:1;O2/18:0ME0464435771776-5.0597196-
Glc-GP(18:0/20:4(5Z,8Z,11Z,14Z))-ME0464689776846-4.3539104-
GlucoheptonicacidGlucoheptonic acidME04540725588-5.489075-
GlucosamineGlucosamineME045274441477C003292.558658-
Glucosamine+2.7338603GlucosamineME045273441477C003292.7338603-
GluGluGlu-GluME045520--5.533334-
Glutaral(Glutaraldehyde)GlutaralME0450243485C125181.1461207-
Glutaral(Glutaraldehyde)+6.687109GlutaralME0450253485C125186.687109-
GlycoursodeoxycholicacidGlycoursodeoxycholic acidME04591012310288-4.769728-
GPA(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PA 21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)ME046463--5.0646663-
GPEtn(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PE 16:0_22:6(4Z,7Z,10Z,13Z,16Z,19Z)ME046454--4.4431777-
GPEtn(18:0/18:3(9Z,12Z,15Z))[U]PE 18:0_18:3(9Z,12Z,15Z)ME046442--4.496215-
GPEtn(18:0/20:4(5Z,8Z,11Z,14Z))[U]PE 18:0_20:4(5Z,8Z,11Z,14Z)ME046458--4.4355593-
GPEtn(18:1(11Z)/18:1(9Z))[U]PE 18:1(11Z)_18:1(9Z)ME046456--1.801143-
GPEtn(18:1(11Z)/18:1(9Z))[U]+2.416716PE 18:1(11Z)_18:1(9Z)ME046457--2.416716-
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)ME046461--5.3167524-
GPEtnNMe(18:2(9Z,12Z)/18:2(9Z,12Z))[U]-ME046452--5.1480885-
GPSer(16:0/18:1(11Z))PS 16:0_18:1ME046460--5.38183-
GuanidinosuccinicAcidGuanidinosuccinic acidME045263439918C031395.7202754-
GuanidinosuccinicAcid+5.802178Guanidinosuccinic acidME045262439918C031395.802178-
HARMINEHarmineME0453795280953C065381.7638779-
HECOGENINACETATE-ME045960--1.017476-
HippuricacidHippuric acidME045272464C015863.0041544-
HomoserineHomoserineME04508312647C002633.6562924-
Hydroxyhydroquinone1,2,4-TrihydroxybenzeneME04509710787C028142.5737567-
Hydroxyhydroquinone+2.7379341,2,4-TrihydroxybenzeneME04509810787C028142.737934-
HypoxanthineHypoxanthineME045137790C002622.6440878-
Hypoxanthine+2.7105587HypoxanthineME045136790C002622.7105587-
IleSerLysIle-Ser-LysME045712--0.98745143-
INDOLE-3-CARBINOLIndole-3-carbinolME0451843712-0.78765756-
Indole-3-ethanolTryptophanolME04529510685C009555.038-
Indole-3-ethanol+5.1084623TryptophanolME04529610685C009555.1084623-
Indole-3-ethanol+6.418022TryptophanolME04529410685C009556.418022-
IndoleacetaldehydeIndoleacetaldehydeME045211800C006374.597-
IndoleacrylicacidIndoleacrylic acidME04530815030923C003315.433206-
Indoleacrylicacid+5.4790144Indoleacrylic acidME04536915030923C003315.4790144-
Indoleacrylicacid+5.505976Indoleacrylic acidME04530715030923C003315.505976-
Indoleacrylicacid+5.610031Indoleacrylic acidME04530615030923C003315.610031-
Ins-1-P-Cer(d18:1/22:0)PI-Cer 18:1;O2/22:0ME0464669547204-5.0241036-
isoamylnitrite-ME045076--1.4070989-
isoamylnitrite+1.8073217-ME045077--1.8073217-
IsoleucineIsoleucineME0451206306C004075.802-
IsoniazidIsoniazidME0451413767C070541.2840452-
IsopentenyladenineN6-(delta2-Isopentenyl)-adenineME04535392180C040837.1859117-
IsoquinolineIsoquinolineME04511157417613C063231.1286854-
IsoquinolineN-oxide-ME045176--1.1665803-
ISOSAFROLEIsosafroleME045228637796C104721.0673951-
ISOSAFROLE+1.0978807IsosafroleME045229637796C104721.0978807-
Ketaminemetabolite(Cyclohexanone,2-(2-chlorophenyl...-ME045516--2.6625488-
KOBUSONEKobusoneME0453963440569-1.0685999-
L-2-AminoadipicacidAminoadipic acidME045222469C009563.288732-
L-2-Aminoadipicacid+2.5918813Aminoadipic acidME045223469C009562.5918813-
L-4-Hydroxy-3-methoxy-a-methylphenylalanine-ME045401--2.0420208-
LacticacidLactic acidME044999107689C001862.658787-
LeucineLeucineME0451176106C001231.5686128-
Leucine+4.3551145LeucineME0451186106C001234.3551145-
Leucine+5.7213707LeucineME0451216106C001235.7213707-
Leucine+6.7406497LeucineME0451196106C001236.7406497-
LeupeptinLeupeptinME045863189069-1.1844426-
LeuProLeu-ProME045412--7.8548894-
LeuPro+8.030013Leu-ProME045413--8.030013-
LeuProProLeu-Pro-ProME045668--5.6400676-
LEVULINICACID,3-BENZYLIDENYL--ME045354--1.0318167-
L-gamma-Cyano-gamma-aminobutyricacid-ME045103--7.233923-
L-gamma-Cyano-gamma-aminobutyricacid+1.2438003-ME045104--1.2438003-
L-Glutamicaciddibutylester-ME045481--6.3726034-
Lorazepamglucuronide-ME046011--5.6070933-
Loroxanthinester/LoroxanthindodecenoateLoroxanthin dodecenoateME04645516061272-5.119093-
L-UrobilinL-UrobilinME0462425280818C057931.4634181-
LysGlnIleLys-Gln-IleME045791--3.5092492-
LysHisMetLys-His-MetME045840--1.0981611-
MazindolMazindolME0455444020-2.0525434-
MefloquineMefloquineME04576640692C076335.7998233-
MethionineMethionineME0451876137C000733.297522-
MethylglyoxalPyruvaldehydeME044944880C005462.5891871-
Methylglyoxal+2.6626153PyruvaldehydeME044943880C005462.6626153-
MetTrpGlnMet-Trp-GlnME045939--5.030081-
MYCOPHENOLICACIDMycophenolic acidME04566349849463-5.552565-
myo-InositolMyo-inositolME045345892C001372.8289764-
N1-AcetylspermidineN1-AcetylspermidineME045311496C006128.636954-
N1,N4-Diacetylsulfanilamide-ME045471--1.0877879-
N-(2-hydroxyethyl)palmitamidePalmitoyl-EAME0455944671C165121.1796081-
N-(2-hydroxyethyl)stearamideStearoyl-EAME04567427902-1.1668111-
N2,N2-DimethylguanosineN2,N2-DimethylguanosineME04563692919-3.3803513-
N'-5Z,8Z,11Z,14Z-eicosatetraenoyl-N''-diethyl-ethy...-ME0458595283407-1.0965627-
N-AcetylarylamineN-AcetylarylamineME045135904C025585.805092-
N-AcetylcadaverineN-AcetylcadaverineME045175189087-6.259892-
NadololNadololME04562939147C072496.140817-
NalorphineNalorphineME0456375284595C117871.0984021-
NaphazolineNaphazolineME04537411079-4.134547-
N-arachidonoylD-serineN-Arachidonoyl D-serineME04580310548500-5.6135354-
NetilmicinNetilmicinME045964441306C076574.1313305-
NevirapineNevirapineME0454994463C072631.500935-
N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine-ME045496--5.1699085-
n-HexanoicAcidCaproic acidME0450738892C015851.230315-
N-HISTIDYL-2-AMINONAPHTHALENE(betaNA)-ME045532--1.1021628-
NiacinamideNiacinamideME045090936C001531.6075301-
N-Methyl-2-pyridone-5-carboxamide(Nudifloramide)-ME045194--1.9183118-
N-methyl-Gabapentin-ME045304--1.205244-
n-methylnicotinamideN-MethylnicotinamideME04513864950-1.3033913-
n-methylnicotinamide+6.0330334N-MethylnicotinamideME04513964950-6.0330334-
N,N-dimethylhistidineN,N-DimethylhistidineME045298440274C042594.697116-
N,O-Didesmethylvenlafaxine-ME045459--1.1850916-
NorcodeineNorcodeineME0455525359402-1.1208724-
NormeperidinicacidNormeperidinicacidME0453587057944-6.1153264-
N(pai)-Methyl-L-histidine3-MethylhistidineME04524964969C011523.6464064-
N-propyl-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetrae...-ME0458575283428-1.1980872-
o-Hydroxyaniline2-AminophenolME0450555801C019876.0257587-
OLEANANOICACIDACETATE-ME046017--1.0735099-
OphiobolinAOphiobolin AME0458155281387C091455.376852-
o-Toluenesulfamide-ME045253--5.8102994-
p-AminobenzoicacidP-Aminobenzoic acidME045140978C005686.6832967-
PantothenicAcidPantothenic acidME045392988C008642.489793-
Parasiloxanthin/7,8-Dihydrozeaxanthin7,8-DihydrozeaxanthinME04618116061229-1.0547636-
p-Coumaricacid4-Hydroxycinnamic acidME045232637542C008115.805054-
pentanamidePentanamideME04502853630576C018427.511506-
PergolidePergolideME04565047811C074251.0905815-
PGF2alphaisopropylesterPGF2alpha isopropyl esterME0458085283077-1.1288795-
PhenacetinePhenacetinME0452754754C075915.9942465-
Phenylethylmalonamide(PEMA)PhenylethylmalonamideME04536023611C074992.8969805-
PhenylmethylmethylketonePhenylacetoneME0451297678C155121.1021867-
PhthalicacidMono-2-ethylhexylEsterMonoethylhexyl phthalic acidME04552720393C033431.0278387-
p-Hydroxyaniline4-AminophenolME045054403C023720.84499973-
p-HYDROXYCINNAMALDEHYDE(E)-3-(4-Hydroxyphenyl)-2-propenalME045186641301C056085.610446-
PinacidilPindacME04545055329C137291.3926458-
Pinacidil+6.5333734PindacME045451--6.5333734-
Pinacidil-N-Oxide-ME045490--7.3511677-
ProArgAspPro-Arg-AspME045789--1.1219872-
ProHisPro-HisME045466--5.8276343-
ProlineProlineME045070145742C001486.302441-
Proline+1.2899779ProlineME045069145742C001481.2899779-
Propionylglycinemethylester-ME045177--2.063841-
Propionylglycinemethylester+3.163646-ME045178--3.163646-
Propionylglycinemethylester+6.2598743-ME045179--6.2598743-
PropofolPropofolME0452714943C075231.0510482-
PROPOXURPropoxurME0453704944C143341.3579435-
ProTyrPro-TyrME045526--1.2286-
PurinePurineME0450841044C004650.93584925-
Purine+0.8148545PurineME0450861044C004650.8148545-
Purine+1.0468682PurineME0450851044C004651.0468682-
Pyrazinoicacid-ME04509257429767-2.1526847-
PyridinePyridineME04495012196969C007471.2703334-
PyridoxaminePyridoxamineME0452471052C005341.5771261-
PyroglutamicacidPyroglutamic acidME0451077405C018795.1699767-
Pyroglutamicacid+5.8255005Pyroglutamic acidME0451087405C018795.8255005-
Pyroglutamicacid+6.828353Pyroglutamic acidME0451097405C018796.828353-
QUERCETINTETRAMETHYL(5,7,3',4')ETHER-ME045734--2.0315366-
QuinoneQuinoneME0450504650C004722.6441548-
Rimiterol-ME04539770685132-2.2859547-
SalicyluricacidSalicyluric acidME04532410253C075882.1221669-
S-MethylpenicillamineS-MethylpenicillamineME0452313082390-3.968599-
sn-1,2-DioctanoylglycerolDG 8:0_8:0ME045709148879-1.1093875-
stigmasta-7,22E,25-trien-3beta-olStigmasta-7,22E,25-trien-3beta-olME0458795283656-1.0525439-
SulfaquinoxalineSulfaquinoxalineME0455955338-2.791187-
TaurineTaurineME0450941123C002455.2419195-
TEGASERODTegaserodME045606--7.09571-
TEGASEROD+6.4934783TegaserodME045607--6.4934783-
TerephthalicacidTerephthalic acidME0452397489C063371.0161121-
TetrahydrofuranTetrahydrofuranME0449458028-1.2101412-
TheobromineTheobromineME0452795429C074801.3522629-
Theobromine+1.4370109TheobromineME0452805429C074801.4370109-
TiamulinTiamulinME046005656958C120656.4403963-
Tiamulin+6.5371113TiamulinME046006656958C120656.5371113-
TranexamicacidTranexamic acidME045208-C125354.7986984-
Tranexamicacid+1.6364517Tranexamic acidME045207-C125351.6364517-
Tranexamicacid+6.7028675Tranexamic acidME045206-C125356.7028675-
TraumaticacidTraumatic acidME0454115283028C163081.0818081-
TrihydroxycoprostanoicacidTrihydroxycoprostanoic acidME045945122166-1.1373332-
TrimethylamineTrimethylamineME0449311146C005655.747294-
TriparanolTriparanolME045169--1.6634947-
Triparanol+6.444099TriparanolME045170--6.444099-
Triparanol+6.739891TriparanolME045171--6.739891-
Triparanol+7.1791935TriparanolME045168--7.1791935-
TROMETHAMINE-ME045160--5.0170226-
TROMETHAMINE+5.1856112-ME045158--5.1856112-
TROMETHAMINE+5.4366517-ME045161--5.4366517-
TROMETHAMINE+5.5924644-ME045162--5.5924644-
TROMETHAMINE+5.7465215-ME045165--5.7465215-
TROMETHAMINE+5.827722-ME045166--5.827722-
TROMETHAMINE+5.9955096-ME045163--5.9955096-
TROMETHAMINE+6.2190123-ME045159--6.2190123-
TROMETHAMINE+6.6530137-ME045164--6.6530137-
TrpAlaIleTrp-Ala-IleME045793--1.2448509-
TrpArgGlyTrp-Arg-GlyME045847--1.198362-
TrpTyrTyrTrp-Tyr-TyrME046094--3.300751-
UbiquinoneUbiquinone-1ME0454604462C003991.3740152-
Ubiquinone+1.1367501Ubiquinone-2ME0454614462C003991.1367501-
UracilUracilME0450591174C001061.6182606-
UreaUreaME0449321176C000862.0711994-
Urea+5.482235UreaME0449531176C000865.482235-
UricacidUric acidME0452451175C003663.4792967-
UridineUridineME0454466029C002992.1524785-
UrocanicacidUrocanic acidME045142736715C007851.672989-
Urocanicacid+2.856702Urocanic acidME045143736715C007852.856702-
URSINICACID-ME045521--5.5716996-
VALERYLSALYCILATE-ME045394--1.1502308-
ValHisAsnVal-His-AsnME045749--1.0690416-
ValineValineME0450756287C001835.996155-
Valine+6.60313ValineME0450786287C001836.60313-
ValSerLysVal-Ser-LysME045244--1.070081-
ValSerLys+1.0849711Val-Ser-LysME045688--1.0849711-
VigabatrinVigabatrinME0451125665C075005.8849573-
Vigabatrin+6.2900124VigabatrinME0451135665C075006.2900124-
(Z)-N-(2-hydroxyethyl)hexadec-7-enamide-ME045583--1.042607-


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
10-hydroxycapricacid10-Hydroxydecanoic acidME04668774300C027748.300647-
10-hydroxycapricacid-8.73935610-Hydroxydecanoic acidME04668674300C027748.739356-
10-methyl-hexadecanoicacid10-Methyl-hexadecanoic acidME0468705312292-14.658238-
10-oxo-decanoicacid10-Oxodecanoic acidME04667079686C022178.061893-
1-(13Z-docosenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapen...DG 22:1_22:5ME0474569543958-14.65026-
1,2-di-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerolDG 20:3_20:3ME0474329543851-13.598188-
1,3-Dimethyluricacid1,3-Dimethyluric acidME04670870346-3.5135827-
13E,17-octadecadienoicacid13E,17-Octadecadienoic acidME0468895312454-13.462869-
17-alpha,21-dihydroxy-11,20-dioxo-5-beta-pregnan-3...-ME047337--5.9987707-
19-hydroxy-17-oxoandrost-5-en-3-beta-ylsulfate-ME047145--5.91377-
1alpha,25-dihydroxy-11alpha-phenylvitaminD3/1alpha...-ME0472939547632-14.122296-
1alpha,25-dihydroxy-11alpha-phenylvitaminD3/1alpha...-ME047294--14.324497-
1alpha,25-dihydroxy-26,27-dimethyl-22-oxavitaminD3...-ME0472359547495-13.637601-
1alpha,25-dihydroxy-26,27-dimethyl-22-oxavitaminD3...-ME047234--13.7853775-
1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy)vitami...-ME0473239547631-12.620916-
1-Hydroxy-2-naphthoicacid1-Hydroxy-2-naphthoateME0466816844C032031.3824449-
1-Hydroxy-2-naphthoicacid-1.43693441-Hydroxy-2-naphthoateME0466806844C032031.4369344-
1-Hydroxy-2-naphthoicacid-2.74670461-Hydroxy-2-naphthoateME0466776844C032032.7467046-
1-Hydroxy-2-naphthoicacid-3.097681-Hydroxy-2-naphthoateME0466796844C032033.09768-
1-Hydroxy-2-naphthoicacid-3.64124731-Hydroxy-2-naphthoateME0466786844C032033.6412473-
1-Hydroxy-2-naphthoicacid-4.33628131-Hydroxy-2-naphthoateME0466766844C032034.3362813-
1-Methyluricacid1-Methyluric acidME04666369726C163592.9024189-
1-METHYLXANTHINE1-MethylxanthineME04662480220C163583.0595253-
1-METHYLXANTHINE-3.00024941-MethylxanthineME04662580220C163583.0002494-
1-Naphthoicacidglucuronide-ME047057--1.1056205-
1-Naphthylbeta-D-glucuronide-ME046990--0.9271307-
2,2-Dimethylsuccinicacid2,2-Dimethylsuccinic acidME04659111701-2.9092493-
(22S)-1alpha,22,25-trihydroxy-23,24-tetradehydro-2...-ME0472529547509-13.60272-
2,3-Diaminopropionicacid2,3-Diamino-propionic acidME046517364C034013.1663556-
2,3-Dihydroxybenzoicacid2-Pyrocatechuic acidME04660819C001964.41902-
2,3-Dioxogulonicacid-ME046699--1.2522447-
2,4-dihydroxy-2-heptenediocacid2,4-Dihydroxy-2-heptenedioic acidME0466955280910C062011.7460853-
2,4-DINITROPHENOL2,4-DinitrophenolME0466677321C024966.651253-
2-amino-4'-hydroxy-Propiophenone-ME046622--3.1663368-
2-Ethylisonicotinicacid2-EthylisonicotinicacidME04660410125075-4.940087-
2-Furoicacid2-Furoic acidME0465266919C015461.0247734-
2-Furoicacid-1.24992252-Furoic acidME0465256919C015461.2499225-
2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoicacid-ME046808--7.70409-
2-Hydroxyethinylestradiol2-HydroxyethinylestradiolME046974--10.052974-
2-Hydroxyethinylestradiol-10.3182962-HydroxyethinylestradiolME046973--10.318296-
2-Hydroxyethinylestradiol-13.8123372-HydroxyethinylestradiolME046971--13.812337-
2-Hydroxyethinylestradiol-14.2808952-HydroxyethinylestradiolME046972--14.280895-
2-ISOPRENYL-3-HYDROXY-5-METHYL-a-PYRONE-ME046703--8.303454-
2-Keto-glutaramicacid2-Keto-glutaramic acidME04658748C009401.0033643-
2-KetoglutaricAcidOxoglutaric acidME04658951C000261.0743386-
2-methylene-4-oxo-pentanedioicacid2-Methylene-4-oxopentanedioic acidME046614440813C060351.1315064-
2-methyl-tridecanedioicacid2-Methyl-tridecanedioic acidME0468499543658-8.86049-
2-Naphthaleneaceticacid,6-hydroxy-2-Octenoic acidME0467225282713-2.2597382-
2-propyl-tridecanoicacid2-Propyl-tridecanoic acidME046845--14.091831-
2-propyl-tridecanoicacid-14.5793732-Propyl-tridecanoic acidME046844--14.579373-
3,9,15-Docosatriynoicacid3,9,15-Docosatriynoic acidME047012--13.050321-
3-Dehydroquinicacid3-DehydroquinateME046693439351C009440.8184028-
3-Dehydroquinicacid-1.62222343-DehydroquinateME046694439351C009441.6222234-
3E,5E-tridecadienoicacid3E,5E-Tridecadienoic acidME0467405312396-8.0289135-
3-hydroxy-hexadecanoicacid3-Hydroxyhexadecanoic acidME046871301590-12.81988-
3-Methyl-2-oxovalericacid3-Methyl-2-oxovaleric acidME04656447C006713.6740103-
3-Methyl-2-oxovalericacid-3.8899693-Methyl-2-oxovaleric acidME04656547C006713.889969-
3-Methylindole3-MethylindoleME0465676736C083135.961048-
3-Methylsubericacid3-Methylsuberic acidME04668512346696-5.74364-
3-oxo-dodecanoicacid3-Oxododecanoic acidME046748439717C023679.114936-
3-Oxovalproicacid3-OxovalproicacidME046615173719C166526.15582-
4,7,10,13,16-docosapentaenoicacid4,7,10,13,16-Docosapentaenoic acidME047015--13.407321-
4,7,10,13,16-docosapentaenoicacid-13.5225854,7,10,13,16-Docosapentaenoic acidME047016--13.522585-
4,8-dimethyl-dodecanoicacid4,8-Dimethyl-dodecanoic acidME046784--13.073358-
,4-Dihydroxyphenylpropionicacid-ME046664192095C104473.6912422-
4-Hydroxybenzenesulfonicacid4-Hydroxybenzenesulfonic acidME0466384765C128493.8538492-
4-Hydroxypyridine4-PyridoneME046507--1.5321242-
4-Pyridoxicacid4-Pyridoxic acidME0466666723C008472.828648-
4Z,7Z,10Z,13Z-eicosatetraenoicacid4Z,7Z,10Z,13Z-Eicosatetraenoic acidME0469525312539-13.27512-
5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethyl-Pen...-ME046865--9.622959-
5beta-Androstan-3alpha-ol-17-onesulfate5beta-Androstan-3alpha-ol-17-one sulfateME047113--7.1851764-
5beta-Androstan-3alpha-ol-17-onesulfate-7.3845745beta-Androstan-3alpha-ol-17-one sulfateME047112--7.384574-
5H-Oxireno[4,5]furo[3,2-g][1]benzopyran-5-one,1a,8...-ME046796--1.0427588-
5-Methoxyindoleacetate5-Methoxyindoleacetic acidME04673318986C056605.3267-
5-Methoxyindoleacetate-5.3262425-Methoxyindoleacetic acidME04673218986C056605.326242-
5-octadecylenicacid6-Octadecylenic acidME0468945281125C0836314.218903-
5Z,11Z,14Z-eicosatrienoicacidSciadonic acidME046957445084-13.727154-
6-(2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-1-PHENYL-2-...-ME047117--0.8214115-
6-(2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-1-PHENYL-2-...-ME047118--0.88713235-
6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,2...-ME047213--10.099962-
6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,2...-ME047212--10.120011-
6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,2...-ME047211--10.308402-
6-Hydroxynicotinicacid6-Hydroxynicotinic acidME04658372924C010206.1687875-
7-palmitoleicacid7-Palmitoleic acidME0468365282744-13.233536-
9,12,14-octadecatrienoicacid9,12,14-Octadecatrienoic acidME0468845282821-12.787296-
9-deoxy-9-methylene-16,16-dimethyl-PGE29-Deoxy-9-methylene-16,16-dimethyl -PGE2ME0471355283060-14.168141-
9R-hydroxy-12E-octadecenoicacid9R-HOME(12E)ME0469385312847-12.366876-
AcetoaceticacidAcetoacetic acidME04651196C001641.1075032-
AcetoinAcetoinME046493179C008103.1637812-
Acetoin-3.5205564AcetoinME046492179C008103.5205564-
AdipamideAdipamideME04658612364-0.93195367-
a-hydroxybutyrate2-Hydroxybutyric acidME046514--2.2609584-
a-hydroxybutyrate-2.52728082-Hydroxybutyric acidME046515--2.5272808-
a-hydroxybutyrate-2.66256932-Hydroxybutyric acidME046516--2.6625693-
a-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME046542--3.2063117-
a-hydroxyisovalerate-3.52210162-Hydroxy-3-methylbutyric acidME046543--3.5221016-
alpha-Hydroxytriazolamalpha-HydroxytriazolamME0470811963-1.2690227-
AmoxicillinAmoxicillinME04709733613C068273.1677608-
ANHYDROBRAZILICACID-ME046800--1.3399177-
ArabinoseArabinoseME0466037044039-0.9251253-
ArgAsnGlnArg-Asn-GlnME047191--13.46415-
ArgCysPheArg-Cys-PheME047200--10.107532-
ArgCysPhe-10.132811Arg-Cys-PheME047201--10.132811-
ArginineArginineME0466466322C000620.8603773-
ArgPheArgArg-Phe-ArgME047275--10.623756-
AspAsnGluAsp-Asn-GluME047129--4.316738-
AspHisAsp-HisME046868--0.8655657-
b-D-Glucopyranosiduronicacid,(3b,5b)-17-oxoestran-...-ME047248--6.675781-
Benzenemethanol,2-(2-aminopropoxy)-3-methyl--ME046709--7.7033873-
BenzylalcoholBenzyl alcoholME046520244C005564.8029284-
beta-Alaninebeta-AlanineME046496239C000990.95029163-
beta-Alanine-2.075091beta-AlanineME046495239C000992.075091-
b-GlucoseGlucoseME04665764689C002213.676065-
BilirubinBilirubinME0473805280352C004867.8687897-
Bilirubin-14.711075BilirubinME0473815280352C0048614.711075-
B-ureidoisobutyricacid-ME046592--0.86653304-
B-ureidoisobutyricacid-4.3210588-ME046593--4.3210588-
ChloralhydrateChloral hydrateME0466212707C068990.84550345-
Chloramphenicolalcohol-ME046867--0.9063273-
ChlorogenicacidChlorogenic acidME0470731794427C008520.91594-
ChlorpropamideChlorpropamideME0468782727C069071.0399817-
CholesterolsulfateCholesterol sulfateME04725965076C1804314.096062-
CilastatinCilastatinME047085446363C016753.167372-
CitraconicacidCitraconic acidME046558643798C022261.0262756-
CitrullineCitrullineME0466489750C003270.8946321-
clavuloneIClavulone IME0472325282264C1381010.64824-
clavuloneI-10.898006Clavulone IME0472335282264C1381010.898006-
CreatineCreatineME046566586C003000.9492899-
CysThrArgCys-Thr-ArgME047133--9.623914-
D1-2-Hydroxymethylethisterone-ME047044--11.158554-
D1-2-Hydroxymethylethisterone-11.350735-ME047042--11.350735-
D1-2-Hydroxymethylethisterone-11.471997-ME047043--11.471997-
D1-2-Hydroxymethylethisterone-13.439987-ME047041--13.439987-
D1-2-Hydroxymethylethisterone-14.223754-ME047045--14.223754-
DehydroascorbicacidDehydroascorbic acidME046642210328C004251.0200858-
Dehydroascorbicacid-1.251309Dehydroascorbic acidME046641210328C004251.251309-
Dehydroascorbicacid-1.285603Dehydroascorbic acidME046640210328C004251.285603-
DesmosineDesmosineME04732525435-10.529991-
D-GlucoseGlucoseME0466565793C000310.93794405-
D-HomoserineD-HomoserineME0465442724170-0.8963275-
DiacetylDiacetylME046483650C007411.0195959-
Diacetyl-1.259489DiacetylME046484650C007411.259489-
Diacetyl-1.5030674DiacetylME046482650C007411.5030674-
DiflunisalDiflunisalME0468293059C016915.431194-
Diglycolicacid-ME04657920501273-1.0565603-
DIHYDROMUNDULETONE-ME047199--10.309898-
DihydromyricetinDihydromyricetinME04698912306070C029061.2378899-
DihydroquercetinTaxifolinME046951471C016171.110269-
Dihydroxyacetone(glycerone)DihydroxyacetoneME046500670C001840.899841-
Dihydroxyacetone(glycerone)-1.278433DihydroxyacetoneME046501670C001841.278433-
Dihydroxyacetone(glycerone)-1.3661408DihydroxyacetoneME046499670C001841.3661408-
Diphenylmethylphosphine-ME04671473879-0.82096726-
Diphenylmethylphosphineoxide-ME046756--2.5299435-
DL-11-hydroxystearicacid11-Hydroxystearic acidME0469425282910-12.091632-
D-LeucicacidD-Leucic acidME046576439960C032644.779382-
DL-OrnithineOrnithineME0465786262C000770.8232542-
D-PhenyllacticacidL-3-Phenyllactic acidME046626--5.1403513-
EcgonineEcgonineME046669443003C108581.2722204-
edetateEdetic acidME0469136049C002840.8124117-
edetate-0.93380904Edetic acidME0469146049C002840.93380904-
edetate-1.1820154Edetic acidME0469126049C002841.1820154-
EllagicacidEllagic acidME0469475281855C107883.0466976-
Ellagicacid-3.0542476Ellagic acidME0469485281855C107883.0542476-
EmbelinEmbelinME0469253218C103428.964944-
Embelin-13.636489EmbelinME0469233218C1034213.636489-
Embelin-13.931011EmbelinME0469223218C1034213.931011-
Embelin-14.229529EmbelinME0469243218C1034214.229529-
Embelin-14.352174EmbelinME0469203218C1034214.352174-
Embelin-14.664187EmbelinME0469213218C1034214.664187-
Embelin-9.58408EmbelinME0469193218C103429.58408-
EMODICACIDEmodicacidME04694010169-4.7722487-
EMODICACID-4.837887EmodicacidME04694110169-4.837887-
EPIGALLOCATECHINEpigallocatechinME0469561249C121361.0253806-
Erythrono-1,4-lactoneErythrono-1,4-lactoneME0465415325915-1.0231067-
Erythrono-1,4-lactone-1.9339892Erythrono-1,4-lactoneME0465405325915-1.9339892-
FluoresceinFluoresceinME0470173383-3.6640759-
FumaricacidFumaric acidME046529444972C001221.0417916-
Furan2,5-dicarboxylicacid2,5-Furandicarboxylic acidME046611--1.0196403-
Furan2,5-dicarboxylicacid-1.2302623-ME046612--1.2302623-
GalactonicacidGalactonic acidME046707128869C008800.9087634-
gamma-Hydroxyphenylbutazoneglucuronide-ME047304--9.537148-
GemfibrozilM2-ME046832--11.25281-
GlucoheptonicacidGlucoheptonic acidME04677625588-2.2858949-
GluconicacidGluconic acidME04670610690C002570.8753774-
GlutaconicacidGlutaconic acidME0465595280498C022140.83454555-
Glutaconicacid-0.98035145Glutaconic acidME0465575280498C022140.98035145-
Glutaconicacid-1.2568557Glutaconic acidME0465605280498C022141.2568557-
Glutaconicacid-1.5243738Glutaconic acidME0465615280498C022141.5243738-
GlutamateGlutamic acidME046595611-1.0950689-
GlyAsnTyrGly-Asn-TyrME047070--3.168072-
GlycericacidGlyceric acidME046519439194C002580.95171994-
GlycineGlycineME046480750C000371.2074456-
GlycolaldehydeGlycolaldehydeME046469756C002660.89645976-
GlycolicacidGlycolic acidME046481757C001600.91417617-
GlycoursodeoxycholicacidGlycoursodeoxycholic acidME04723812310288-8.608262-
Glycoursodeoxycholicacid-8.816933Glycoursodeoxycholic acidME04723912310288-8.816933-
GlyHisAsnGly-His-AsnME047006--0.86526644-
GlyoxylicacidGlyoxylic acidME046476760C000481.0332499-
Glyoxylicacid-1.0549864Glyoxylic acidME046475760C000481.0549864-
Glyoxylicacid-1.2737006Glyoxylic acidME046477760C000481.2737006-
GPEtn(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PE 16:0_22:6(4Z,7Z,10Z,13Z,16Z,19Z)ME047466--14.638641-
GPSer(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PS 18:0_22:6ME047467--11.205637-
guaifenesinGuaifenesinME04671124848075-5.4552073-
HexacosanedioicacidHexacosanedioic acidME0472059543670-14.49945-
HippuricacidHippuric acidME046653464C015864.3340964-
HistamineHistamineME046523774C003880.8400891-
HistidineHistidineME0466106274C001350.84055555-
IdebenoneMetabolite(Benzenebutanoicacid,2-hydroxy-...-ME047063--0.9249244-
IndoleIndoleME046537798C004633.6472793-
IndoxylsulfuricacidIndoxyl sulfateME04674110258-4.130571-
IsoacitretinIsoacitretinME0470106437841-10.596096-
Isoacitretin-10.753435IsoacitretinME0470096437841-10.753435-
Isoacitretin-10.899509IsoacitretinME0470076437841-10.899509-
Isoacitretin-14.103292IsoacitretinME0470086437841-14.103292-
isoamylnitrite-ME046538--1.1838133-
ISOEUGENITOLIsoeugenitolME0467355318562-0.9129543-
IsoleucineIsoleucineME0465686306C004072.0593977-
Isoleucine-2.0780413IsoleucineME0465696306C004072.0780413-
ISOLIQUIRITIGENINIsoliquiritigeninME046842638278C086503.1689029-
IsopentadecylicacidIsopentadecylic acidME046815151014-13.615793-
ISOPIMPINELLINIsopimpinellinME04682568079C021625.7559037-
IsoquinolineN-oxide-ME046588--5.7484274-
IsorhamnetinIsorhamnetinME04698215817847C100840.9167531-
IsovalericacidIsovaleric acidME04651210430C082623.8906155-
KOBUSONEKobusoneME0467733440569-8.96499-
LactaldehydeLactaldehydeME046478439231C004241.9368728-
Lactaldehyde-2.5228448LactaldehydeME046479439231C004242.5228448-
LactateLactic acidME046498107689C001861.4277393-
L-arabitolL-ArabitolME04671094154C005322.286537-
LauricacidLauric acidME0467153893C0267911.846547-
LeucineLeucineME0465706106C001232.2741127-
LeuTyrMetLeu-Tyr-MetME047202--6.67533-
L-gamma-Cyano-gamma-aminobutyricacid-ME046552--0.9241981-
MannitolMannitolME0468136251C003920.8439635-
MethionineMethionineME0466016137C000731.2806439-
MetHisLysMet-His-LysME047186--6.4420724-
METHYL7-DESHYDROXYPYROGALLIN-4-CARBOXYLATE-ME046852--3.6464732-
methyl8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclop...-ME0469675282975-8.998314-
methyl9,11-epidioxy-12,15-dihydroperoxy-5,7,13-eic...Methyl 9,11-epidioxy-12,15-dihydroperoxy-5,7,13-eicosatrienoateME0471875283150-8.96599-
MethylglyoxalPyruvaldehydeME046471880C005460.90282834-
Methylglyoxal-1.0418581PyruvaldehydeME046472880C005461.0418581-
Methylglyoxal-1.2775441PyruvaldehydeME046473880C005461.2775441-
MethyljasmonateMethyl jasmonateME0467755281929C115129.068321-
MetLysSerMet-Lys-SerME047096--3.1672096-
MIGLITOLMiglitolME046736441314C077080.93300784-
m-Salicylicacid3-Hydroxybenzoic acidME046582--5.434878-
MurocholicacidMurideoxycholic acidME0471585283821C1551510.098845-
N4-AcetylsulfapyridineN4-AcetylsulfapyridineME04691058638-4.3417373-
N-Acetyl-5-aminosalicylicacid-ME046704--4.9379497-
N-AcetylarylamineN-AcetylarylamineME046580904C025584.334701-
N-Acetylgalactosamine4-sulphateN-Acetyl-D-glucosamineME046944446101C162650.92476416-
Ne-Methyl-L-lysineN(6)-MethyllysineME046619164795C027280.93364966-
N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine-ME046860--4.322-
N(pai)-Methyl-L-histidine3-MethylhistidineME04663164969C011520.84656906-
O-BENZYL-l-SERINE-ME04670578457-9.598301-
O-DesmethylnaproxenO-DesmethylnaproxenME046760162920-2.2646859-
O-Desmethylnaproxen-2.6572826O-DesmethylnaproxenME046758162920-2.6572826-
O-Desmethylnaproxen-3.7390716O-DesmethylnaproxenME046759162920-3.7390716-
OSTHOLOstholeME04682310228C092803.7376895-
OxalaceticacidOxaloacetic acidME046572970C000361.2510328-
Oxaloglutarate2-Oxaloglutaric acidME046727440718C055330.8705552-
OxipurinolOxypurinolME0466074644C075991.6119324-
Oxipurinol-1.6762943OxypurinolME0466064644C075991.6762943-
OXOLINICACIDOxolinicacidME04699218972857-0.9216762-
PanaxytriolPanaxytriolME04688293484-11.937119-
Panaxytriol-11.995774PanaxytriolME04688393484-11.995774-
PantothenicAcidPantothenic acidME046767988C008643.3818572-
Penicillaminedisulfide-ME046930--0.93242145-
PenicillinGPenicillin GME0470235904C055511.8797408-
PenicillinG-1.967217Penicillin GME0470245904C055511.967217-
PenicillinG-3.6869733Penicillin GME0470255904C055513.6869733-
PGH2PGH2ME047071445049C0042714.133853-
PheAlaArgPhe-Ala-ArgME047155--14.135119-
PheArgGluPhe-Arg-GluME047244--6.705841-
PheArgSerPhe-Arg-SerME047180--6.6748238-
PheGlyThrPhe-Gly-ThrME046996--0.83398795-
PhenolPhenolME046505996C001463.8537607-
Phenol-5.4386764PhenolME046504996C001465.4386764-
PhensuximidePhensuximideME0466906839C074376.6870537-
PhenylsulfatePhenyl hydrogen sulfateME04663974426C008500.7847535-
PhePhePhe-PheME046969--0.86249846-
p-HYDROXYCINNAMALDEHYDE(E)-3-(4-Hydroxyphenyl)-2-propenalME046600641301C056083.166537-
p-Methylolphenol4-Hydroxybenzyl alcoholME046549125C174674.595244-
Pregnanolonesulfate-ME047168--7.226079-
ProAspPro-AspME046792--0.9313616-
ProcarbazineProcarbazineME0467704915C074028.965345-
ProlineProlineME046528145742C001480.9685291-
ProTrpHisPro-Trp-HisME047224--10.642746-
ProTrpHis-10.727135Pro-Trp-HisME047223--10.727135-
ProTrpIlePro-Trp-IleME047188--10.812846-
PseudouridinePseudouridineME04682015047C020671.2295679-
PSOROMICACIDPsoromic acidME04708423725-5.7549033-
PurinePurineME0465461044C004650.8055338-
Purine-1.1716841PurineME0465451044C004651.1716841-
PyrocatecholPyrocatecholME046521289C000903.558423-
Pyrocatechol-4.419533PyrocatecholME046522289C000904.419533-
PyrocatecholsulfateCatechol sulfateME0466923083879-3.558307-
PYROGALLIN1,2,3-TrihydroxybenzeneME046728--0.95758945-
PyroglutamicacidPyroglutamic acidME0465557405C018790.8698205-
Pyroglutamicacid-1.2783064Pyroglutamic acidME0465547405C018791.2783064-
Pyroglutamicacid-1.5171912Pyroglutamic acidME0465537405C018791.5171912-
PyruvicacidPyruvic acidME0464891060C000220.961676-
Pyruvicacid-1.0565577Pyruvic acidME0464871060C000221.0565577-
Pyruvicacid-1.1454303Pyruvic acidME0464881060C000221.1454303-
Pyruvicacid-1.2166147Pyruvic acidME0464901060C000221.2166147-
Pyruvicacid-1.2594115Pyruvic acidME0464911060C000221.2594115-
Pyruvicacid-2.9096313Pyruvic acidME0464861060C000222.9096313-
RibuloseL-RibuloseME046602644111-0.9784638-
Ritodrineglucuronide-ME047257--6.1043773-
ROTENONICACID,METHYLETHER-ME047183--9.559361-
(S)-2-Hydroxyglutarate2-Hydroxyglutaric acidME046599439939C031961.0204442-
SedoheptuloseGlucoheptuloseME046739102926C020763.7893252-
SerAspGlySer-Asp-GlyME046880--3.1897738-
SerHisHisSer-His-HisME047136--8.9667-
SerProSer-ProME046723--0.93028456-
Sodiumtetradecylsulfate-ME046926--10.814798-
S-(p-Azidophenacyl)glutathioneS-(p-Azidophenacyl)glutathioneME047258126348C113150.9159735-
StearicacidStearic acidME0468985281C0153014.337867-
SuccinicanhydrideSuccinic anhydrideME0465097922C195240.83997315-
TestosteronesulfateTestosterone sulfateME0471076013C005357.019972-
TetrahydrofuranTetrahydrofuranME0464748028-3.7381377-
THIODIGLYCOLThiodiglycolME0465485447-4.7500234-
threo-Isocitricacid-ME046698--1.0225513-
thyrotropinreleasinghormoneThyrotropin releasing hormoneME047089638678C039588.966782-
TolbutamideTolbutamideME0468695505C071483.7319298-
TRIDESACETOXYKHIVORIN-ME047255--11.180927-
TrpMetTrp-MetME047026--0.8645708-
TryptophanTryptophanME0467306305C000783.6469781-
TyrosineTyrosineME0466586057C000821.7064115-
Tyrosine-1.7685826TyrosineME0466596057C000821.7685826-
TyrTyrMetTyr-Tyr-MetME047272--0.92734706-
UbiquinoneUbiquinone-1ME0468314462C003999.566922-
UricacidUric acidME0466291175C003661.266811-
Uricacid-1.3627466Uric acidME0466281175C003661.3627466-
UridineUridineME0468226029C002991.8731611-
Uridine-1.910261UridineME0468216029C002991.910261-
VALDECOXIBValdecoxibME046978119607-0.8145896-
VALDECOXIB-0.9111763ValdecoxibME046979119607-0.9111763-
ValGlyVal-GlyME046644--1.0393593-
ValMetCysVal-Met-CysME047065--9.618919-


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
10,11-epoxy-chlorovuloneI10,11-Epoxy-chlorovulone IME0483345283226-1.1828774-
10-hydroxy-11-dodecenoicacid10-Hydroxy-11-dodecenoic acidME0478545312746-0.8983302-
11-deoxy-11-methylene-15-keto-PGD211-Deoxy-11-methylene-15-keto-PGD2ME0482465283096-1.1012552-
11-deoxy-16,16-dimethyl-PGE211-Deoxy-16,16-dimethyl-PGE2ME0482715283063-1.0971456-
12alpha-Hydroxy-3-oxochola-4,6-dien-24-oicAcid12alpha-Hydroxy-3-oxochola-4,6-dien-24-oic acidME048314166839C155691.1815183-
1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-...PI 18:1/18:1ME048744--4.4627542-
1,2-Didecanoyl-glycerol(10:0)-ME048345--1.094426-
12-oxo-10Z-dodecenoicacid12-Oxo-10Z-dodecenoic acidME0478465312890-1.041643-
13,14-dihydro-15-keto-PGF2alpha13,14-Dihydro-15-keto-PGF2alphaME0482581427-1.1484665-
1,3-Dimethyluricacid1,3-Dimethyluric acidME04778370346-1.8873104-
13E,17-octadecadienoicacid13E,17-Octadecadienoic acidME0480635312454-1.0413829-
(+/-)-13-HDoHE13-HDoHEME04823911559259-1.1338651-
13S-hydroxy-9E,11Z-octadecadienoicacid-ME048114--1.0762618-
16a-Hydroxyprednisolone16,17-acetonide16a-hydroxyprednisolone16,17-acetonideME048377--1.0349822-
16-hydroperoxy-9Z,12,14E-octadecatrienoicacid16-HpOTrEME0481495282867-1.105705-
17a-Ethynylestradiol2-glucuronide-ME048497--0.86337614-
17-alpha,21-dihydroxy-11,20-dioxo-5-beta-pregnan-3...-ME048582--4.793106-
1-(8-[3]-ladderane-octanoyl)-2-(8-[3]-ladderane-oc...-ME04873424779540-4.3751736-
19-hydroxy-17-oxoandrost-5-en-3-beta-ylsulfate-ME048308--0.9324594-
1alpha,25-Dihydroxy-2-[3'-(methoxymethoxy)propylid...-ME048595--1.1120329-
1alpha,25-dihydroxy-24-oxovitaminD_3/1alpha,25-dih...-ME0484065283703-1.1490929-
1alpha,25-dihydroxy-26,27-dimethyl-22-oxavitaminD3...-ME0484259547495-1.0609653-
1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy)vitami...-ME0485499547631-1.0808723-
1alpha,25-dihydroxy-2beta-butoxyvitaminD3/1alpha,2...-ME0485739547613-1.0866407-
1alpha,2beta,25-trihydroxy-19-norvitaminD3/1alpha,...-ME0483869547650-1.0598123-
1alpha-hydroxy-18-[m-(1-hydroxy-1-ethylpropyl)-ben...-ME0485559547685-1.1291435-
1-Fluoro-25-hydroxy-16-ene-23-yne-26,27-hexadeuter...-ME04848624779633-1.105035-
1-heneicosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahex...-ME0487465283494-4.9983063-
1-Hydroxy-2-naphthoicacid1-Hydroxy-2-naphthoateME0477546844C032032.9644578-
1-Methylguanosine1-MethylguanosineME04811596373C045451.9837152-
1-Methylguanosine-2.0648581-MethylguanosineME04811696373C045452.064858-
1-Methylinosine1-MethylinosineME04806665095-2.3049655-
1-Methyluricacid1-Methyluric acidME04772269726C163592.3149905-
1-O-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-doco...-ME0487275283497-4.3992996-
20alpha-Dihydroprednisolone20alpha-dihydroprednisoloneME04826813962391-1.1947172-
20-ethyl-PGE220-Ethyl-PGE2ME04830016061106-1.9777673-
(20R)-24-Hydroxy-19-norgeminivitaminD3(20R)-24-Hydroxy-19-norgeminivitamin D3ME04859811214329-1.1085252-
(20S)-1alpha,20,25-trihydroxyvitaminD_3/(20S)-1alp...-ME0484095283754-1.0617081-
(22S)-1alpha,22,25-trihydroxy-23,24-tetradehydro-2...-ME0484499547509-1.0235429-
2,3-DIACETOXY-7,8-EPOXY-24,29-DINOR-1,3,5-FRIEDELA...-ME048597--0.933039-
2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyaceticac...-ME048208--5.4836683-
2,3-Dihydroxy-3-methylvalericacid2,3-Dihydroxy-3-methylvaleric acidME047644--1.7447208-
2,3-Dihydroxybenzoicacid2-Pyrocatechuic acidME04765519C001960.86075455-
2,3-Dihydroxybenzoicacid-0.98891912-Pyrocatechuic acidME04765619C001960.9889191-
2,3-Naphthalenedicarboxylicacid-ME047859--2.034844-
2,3-Naphthalenedicarboxylicacid-2.6398537-ME047860--2.6398537-
(23S)-1alpha,23,25-trihydroxy-24-oxovitaminD3/(23S...-ME0484249547406-1.1854628-
(23S,25R)-25-hydroxyvitaminD326,23-lactone/(23S,25...-ME0484009547362-1.0543878-
24,24-Difluoro-25-hydroxy-26,27-dimethylvitaminD324,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3ME04845913960169-1.1228304-
2,4-DICHLOROPHENOXYACETICACID2,4-DichlorophenoxyaceticacidME04788818790815-5.057539-
2,4-DICHLOROPHENOXYACETICACID,ISOOCTYLESTER-ME048210--5.191368-
2,4-DICHLOROPHENOXYBUTYRICACID,METHYLESTER-ME048019--0.8353996-
2,4-DINITROPHENOL2,4-DinitrophenolME0477317321C024960.9846137-
(24R)-1alpha,24,25,26-tetrahydroxyvitaminD2/(24R)-...-ME0484559547255-1.0868175-
(24R)-1alpha,24,25-trihydroxyvitaminD2/(24R)-1alph...-ME0484219547253-1.0715641-
2,5-Dimethoxycinnamicacid2,5-Dimethoxycinnamic acidME047838697594-2.0524392-
25-Hydroxy[26,27-methyl]vitaminD33beta-(1,2-epoxyp...25-Hydroxy[26,27-methyl]vitamin D3 3beta-(1,2-epoxypropyl)etherME04850024779631-1.0803721-
27-nor-5b-cholestane-3a,7a,12a,24,25-pentol27-Nor-5beta-cholestane-3alpha,7alpha,12alpha,24,25-pentolME04841721252278-1.0713024-
2beta,3beta-Dihydroxy-6-oxo-5alpha-chol-7-en-24-oi...2beta,3beta-Dihydroxy-6-oxo-5alpha-chol-7-en-24-oic acidME0483525284064-0.91441786-
2-Deoxyglucose2-Deoxy-glucoseME047679108223C005862.036492-
2-Ethylisonicotinicacid2-EthylisonicotinicacidME04764910125075-2.077039-
2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoicacid-ME047964--1.1451603-
2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoicacid-...-ME047963--1.2696713-
2-Hydroxyethanesulfonate2-HydroxyethanesulfonateME0475907866C051232.3441699-
2-Hydroxyethinylestradiol2-HydroxyethinylestradiolME048162--0.96931946-
2-Hydroxyethinylestradiol-0.68105232-HydroxyethinylestradiolME048157--0.6810523-
2-Hydroxyethinylestradiol-0.91491692-HydroxyethinylestradiolME048161--0.9149169-
2-Hydroxyethinylestradiol-1.24924562-HydroxyethinylestradiolME048158--1.2492456-
2-Hydroxyethinylestradiol-1.39306132-HydroxyethinylestradiolME048156--1.3930613-
2-Hydroxyethinylestradiol-1.97495932-HydroxyethinylestradiolME048159--1.9749593-
2-Hydroxyethinylestradiol-2.09709362-HydroxyethinylestradiolME048160--2.0970936-
2-Hydroxyethinylestradiol-2.8352312-HydroxyethinylestradiolME048163--2.835231-
2-Methoxyestrone3-glucuronide2-Methoxyestrone 3-glucuronideME048481443077C111321.1614476-
2-Methyl-3-ketovalericacid2-Methyl-3-ketovaleric acidME047601189028-2.3682227-
2-methyl-tridecanedioicacid2-Methyl-tridecanedioic acidME0480149543658-1.120237-
2-Naphthaleneaceticacid,6-hydroxy-2-Octenoic acidME0478195282713-0.8183757-
2-Naphthaleneaceticacid,6-hydroxy--2.9385512-Octenoic acidME0478185282713-2.938551-
2-oxo-4-hydroxy-hexanoicacid2-Oxo-4-hydroxyhexanoic acidME047638441164C067621.4825152-
2-Phthalimidoglutaricacid2-PhthalimidoglutaricacidME04804792225-0.71199334-
2-propyl-tridecanoicacid2-Propyl-tridecanoic acidME048010--1.0436639-
2-propyl-tridecanoicacid-1.97734122-Propyl-tridecanoic acidME048011--1.9773412-
2-Pyridylacetylglycine-ME047770--2.5335224-
3,16-DIDEOXYMEXICANOLIDE-3alpha-DIOL3,16-Dideoxymexicanolide-3alpha-diolME048474--1.0281539-
3,6,8-dodecatrien-1-ol3,6,8-Dodecatrien-1-olME0477175283307-1.1378945-
3,7,12-Trioxochola-1,5-dien-24-oicAcid3,7,12-Trioxochola-1,5-dien-24-oic acidME0483405284111-0.89559305-
3,9,15-Docosatriynoicacid3,9,15-Docosatriynoic acidME048201--1.038693-
3,9,15-Docosatriynoicacid-1.08283423,9,15-Docosatriynoic acidME048200--1.0828342-
3-ACETOXYPREGN-16-EN-12,20-DIONE3-Acetoxypregn-16-en-12,20-dioneME04828825134274-1.1170511-
3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-ch...3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholest-24-en-26-oic acidME0484585284281-1.9827243-
3alpha,7alpha,12alpha,24-tetrahydroxy-24-methyl-5b...3alpha,7alpha,12alpha,24-Tetrahydroxy-24-methyl-5beta-cholestan-26-oic acidME0484905284295-1.1128896-
3alpha,7alpha,12alpha-Trihydroxy-24-methyl-5beta-c...3alpha,7alpha,12alpha-Trihydroxy-24-methyl-5beta-cholest-23-en-26-oic acidME0484565284297-1.0882423-
3-Amino-3-(4-hydroxyphenyl)propanoatebeta-TyrosineME047719440311C043685.8244147-
3beta,4beta-Dihydroxy-5beta-cholan-24-oicAcid3beta,4beta-Dihydroxy-5beta-cholan-24-oic acidME0483295283819-1.0726275-
3beta,6alpha,7beta-Trihydroxy-5beta-cholan-24-oicA...3beta,6alpha,7beta-Trihydroxy-5beta-cholan-24-oic acidME0483635283855-1.6285249-
3beta,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oicAc...3beta,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic acidME0483575283947-1.1138719-
3beta-ACETOXYDEOXYANGOLENSICACID,METHYLESTER-ME048544--1.0496405-
3D,7D,11D-PhytanicacidPhytanic acidME04838510380830-1.1209038-
3-Dehydroquinicacid3-DehydroquinateME047764439351C009443.099565-
3E-undecenoicacid3E-Undecenoic acidME047737--1.1367286-
3E-undecenoicacid-1.28647913E-Undecenoic acidME047736--1.2864791-
3-Hydroxy-2-methyl-[R-(R,S)]-butanoicacid3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acidME04757212313370-1.3245307-
3-Hydroxy-2-methyl-[R-(R,S)]-butanoicacid-1.4973573-Hydroxy-2-methyl-[R-(R,S)]-butanoic acidME04757412313370-1.497357-
3-hydroxy-hexadecanoicacid3-Hydroxyhexadecanoic acidME048042301590-1.9780709-
3-Hydroxysubericacid3-Hydroxysuberic acidME04776622328017-2.1937191-
3-IndoleaceticAcidIndoleacetic acidME047706802C009541.1370255-
3-Indolepropionicacid3-Indolepropionic acidME0477623744-1.1133493-
(3-Methoxy-4-hydroxyphenyl)ethyleneglycolsulfate3-Methoxy-4-hydroxyphenylethyleneglycol sulfateME048022--0.9223508-
3-Methylindole3-MethylindoleME0476026736C083131.1330287-
3-Methylindole-1.18327533-MethylindoleME0476036736C083131.1832753-
3-Methylindole-1.28643063-MethylindoleME0476046736C083131.2864306-
3-Methylpimelicacid3-Methylpimelic acidME04770321510350-1.3004075-
3-NOR-3-OXOPANASINSAN-6-OL-ME047899--1.0447296-
4,7,10,13,16-docosapentaenoicacid4,7,10,13,16-Docosapentaenoic acidME048205--1.0354745-
4,8-dimethyl-dodecanoicacid4,8-Dimethyl-dodecanoic acidME047924--1.0579026-
4,8-dimethyl-dodecanoicacid-1.97731464,8-Dimethyl-dodecanoic acidME047925--1.9773146-
4-amino-4-cyano-butanoicacid4-Amino-4-cyano-butanoic acidME047593440769C057152.963134-
,4-Dimethoxyphenethylamine3,4-DimethoxyphenylethylamineME0477208421-1.1542326-
4-dodecynoicacid4-Dodecynoic acidME0477865312607-1.0778736-
4-Hydroxybenzenesulfonicacid4-Hydroxybenzenesulfonic acidME0477004765C128490.76401365-
4-Hydroxybenzylcyanide4-HydroxybenzeneacetonitrileME047615--0.7988213-
4-hydroxylauricacid4-Hydroxylauric acidME0478665282900-1.1419818-
4-hydroxypelargonicacid4-Hydroxypelargonic acidME047704134653-1.1687995-
4-Hydroxypyridine4-PyridoneME047521--0.83994824-
4Z,7Z,10Z,13Z-eicosatetraenoicacid4Z,7Z,10Z,13Z-Eicosatetraenoic acidME0481345312539-1.03782-
5-[2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethyl...-ME048029--0.8247673-
5-[2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethyl...-ME048028--1.9758611-
5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethyl-Pen...-ME048030--1.1093004-
5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethyl-Pen...-ME048027--1.2524415-
5,6-Dihydrouridine5,6-DihydrouridineME04798394312-1.7671926-
5,7-nonadienoicacid5,7-Nonadienoic acidME047658--1.2906189-
5,8-Dihydroxy-3,4-dihydrocarbostyril5,8-Dihydroxy-3,4-dihydrocarbostyrilME047711151565-3.0330853-
5&946;-CHOLANICACID-3&945;,12&945;-DIOLN-(2-SULPHO...-ME048514--3.1585252-
5&946;-CHOLANICACID-3&945;,12&945;-DIOLN-(2-SULPHO...-ME048515--3.2472885-
5beta-Androstan-3alpha-ol-17-onesulfate5beta-Androstan-3alpha-ol-17-one sulfateME048284--0.90735763-
(5E,10E)-19-(3-carboxylpropyl)vitaminD3/(5E,10E)-1...-ME0485459547598-1.0720414-
(5E,10Z)-19-fluoro-1alpha-hydroxyvitamin-D3/(5E,10...-ME0484879547416-1.101268-
5-Hydroxyindoleaceticacid5-Hydroxyindoleacetic acidME0477681826C056353.7256978-
5-Methoxyindoleacetate5-Methoxyindoleacetic acidME04783418986C056602.794817-
5-Methoxyindoleacetate-3.13184125-Methoxyindoleacetic acidME04783318986C056603.1318412-
5-Methoxytryptamine5-MethoxytryptamineME0477671833C056590.7196485-
5-octadecylenicacid6-Octadecylenic acidME0480715281125C083631.036988-
5-octadecylenicacid-1.97789876-Octadecylenic acidME048070--1.9778987-
5-oxo-7-decynoicacid5-Oxo-7-Decynoic acidME0477265312701-1.1264654-
5-tert-Butyl-4-hydroxymethylfuran-2-carboxylicacid-ME047794--1.2865409-
6-hydroxy-2-hexynoicacid6-Hydroxy-2-hexynoic acidME0475925312826-1.3172461-
6-Hydroxynicotinicacid6-Hydroxynicotinic acidME04762572924C010201.0651219-
(6S)-1alpha,25-dihydroxyvitaminD36,19-sulfurdioxid...-ME0484899547454-0.83305955-
7alpha-Hydroxy-3,12-dioxochola-1,4-dien-24-oicAcid7alpha-Hydroxy-3,12-dioxochola-1,4-dien-24-oic acidME0483445284135-0.97457534-
7-Dehydrologanintetraacetate7-Dehydrologanin tetraacetateME048604443349C116680.86618453-
7-Ethoxycoumarin7-EthoxycoumarinME04776535703C110522.0301783-
7-Hydroxymethotrexate7-HydroxymethotrexateME0484705385077-2.02745-
7-Hydroxyoctanoicacid7-Hydroxyoctanoic acidME047676167627-1.1837934-
7-hydroxyTetranorIloprost-ME048183--2.7332869-
7-palmitoleicacid7-Palmitoleic acidME0480025282744-1.0476359-
9,12,14-octadecatrienoicacid9,12,14-Octadecatrienoic acidME0480565282821-1.045978-
9,12-dioxo-dodecanoicacid9,12-Dioxo-dodecanoic acidME047923--1.1447043-
9,12-dioxo-dodecanoicacid-1.25523829,12-Dioxo-dodecanoic acidME047922--1.2552382-
9,13-dihydroxy-11-octadecenoicacid9,13-DiHOME(11)ME0481685282960-1.094612-
9-hydroxy-5Z-nonenoicacid9-Hydroxy-5Z-nonenoic acidME0476935312793-1.1237096-
9-HydroxyfluoreneFluoren-9-olME04772574318C067113.2331228-
9-lauroleicacid9-Dodecenoic acidME0477955282733-1.0935645-
ABSCISICACID(cis,trans)Abscisic acidME0480245280896C060821.1076537-
AcenocoumarolAcenocoumarolME04825654676537-0.7463348-
AcetoaceticacidAcetoacetic acidME04753596C001642.819267-
Acetoaceticacid-1.094471Acetoacetic acidME04753696C001641.094471-
AcetoinAcetoinME047502179C008101.3232287-
Acetoin-1.6783701AcetoinME047500179C008101.6783701-
Acetoin-1.7853503AcetoinME047501179C008101.7853503-
AcipimoxAcipimoxME04765739880-2.1734312-
AdenineAdenineME047718190C001472.840489-
AdriamycinoneAdriamycinoneME04837572401-2.0462294-
a-hydroxybutyrate2-Hydroxybutyric acidME047539--1.5372396-
a-hydroxybutyrate-1.97511522-Hydroxybutyric acidME047537--1.9751152-
a-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME047573--2.8561862-
AlaMetLysAla-Met-LysME048245--5.7495112-
AlaPheTrpAla-Phe-TrpME048390--1.1986392-
AldosteroneAldosteroneME0482655839C017801.1399866-
AllantoinAllantoinME047667204C015511.7603146-
Allantoin-1.7900012AllantoinME047666204C015511.7900012-
Allantoin-2.1175833AllantoinME047665204C015512.1175833-
alpha-hydroxyisobutyrate2-Hydroxyisobutyric acidME04753811671-1.3960711-
alpha-hydroxyisobutyrate-2.68374632-Hydroxyisobutyric acidME04754111671-2.6837463-
alpha-hydroxyisobutyrate-2.9095062-Hydroxyisobutyric acidME04754011671-2.909506-
altretamineAltretamineME0478412123-1.1276245-
ANGOLENSICACID,METHYLESTER-ME048471--0.9832484-
AnhydrorhodovibrinAnhydrorhodovibrinME0486215368308C158771.0739485-
Apionicacid-ME047684--1.6099983-
ArbekacinArbekacinME04866168682-1.0518692-
ArgPheArgArg-Phe-ArgME048484--5.422476-
AsnThrPheAsn-Thr-PheME048298--1.0449896-
AsnTyrMetAsn-Tyr-MetME048394--1.1189972-
AspAsnGluAsp-Asn-GluME048294--5.1899123-
AsymmetricdimethylarginineDimethylarginineME047822123831C036261.1507673-
b-D-Mannose6-phosphate-ME048025--5.8401194-
BenzeneBenzeneME047480241C014073.0332863-
Benzenemethanol,2-(2-aminopropoxy)-3-methyl--ME047785--1.1501678-
Benzenemethanol,2-(2-aminopropoxy)-3-methyl--1.270...-ME047784--1.2709796-
BenzoicacidBenzoic acidME047585243C001801.0924253-
BenzylalcoholBenzyl alcoholME047546244C005560.76808316-
BEPRIDILBepridilME0482732351C068471.0803992-
beta-Alaninebeta-AlanineME047503239C000996.4172173-
beta-Alanine-6.940412beta-AlanineME047504239C000996.940412-
bicyclo-PGE2Bicyclo-PGE2ME0482205283043-1.115684-
Bifemelane(M4)-ME048089--0.78890985-
BilirubinBilirubinME0486445280352C004861.057554-
Bilirubin-1.1929219BilirubinME0486435280352C004861.1929219-
BiliverdinIXBiliverdinME0486405280353C005001.4790128-
BiliverdinIX-1.1844323BiliverdinME0486415280353C005001.1844323-
BiliverdinIX-1.6412624BiliverdinME0486395280353C005001.6412624-
B-ureidoisobutyricacid-ME047639--5.1901855-
B-ureidoisobutyricacid-6.84278-ME047640--6.84278-
CastasteroneCastasteroneME048460133534-1.071958-
ChlorogenicacidChlorogenic acidME0482571794427C008522.115735-
CilastatinCilastatinME0482636435415C016755.6345115-
CitraconicacidCitraconic acidME047599643798C022261.0182341-
Citraconicacid-1.7039735Citraconic acidME047597643798C022261.7039735-
Citraconicacid-2.0528214Citraconic acidME047598643798C022262.0528214-
CortisoneCortisoneME048355222786C007621.1837922-
CreatinineCreatinineME047558588C007914.0433984-
CucurbitacinBCucurbitacin BME0486805281316C087941.0716493-
CysTyrCysCys-Tyr-CysME048315--1.632185-
D1-2-Hydroxymethylethisterone-ME048230--0.942549-
D1-2-Hydroxymethylethisterone-1.2735462-ME048231--1.2735462-
D1-2-Hydroxymethylethisterone-1.9748375-ME048228--1.9748375-
D1-2-Hydroxymethylethisterone-2.0968213-ME048229--2.0968213-
D1-2-Hydroxymethylethisterone-2.831552-ME048232--2.831552-
DEACETYLGEDUNINDeacetylgeduninME0485193034112-1.0943528-
DehydroascorbicacidDehydroascorbic acidME047701210328C004251.7034948-
Dehydroascorbicacid-1.9808468Dehydroascorbic acidME047702210328C004251.9808468-
DesmosineDesmosineME04855725435-5.347451-
D-GlucoseGlucoseME0477135793C000312.8538663-
D-HomoserineD-HomoserineME0476802724170-3.758797-
D-Homoserine-6.4196935D-HomoserineME0475752724170-6.4196935-
DIACERINDiacerinME04827826248-1.1384807-
DiacetylDiacetylME047495650C007411.0189902-
Diacetyl-1.7039394DiacetylME047496650C007411.7039394-
Diacetyl-2.050988DiacetylME047494650C007412.050988-
Diacetyl-2.811758DiacetylME047497650C007412.811758-
Dihydroxyacetone(glycerone)DihydroxyacetoneME047506670C001840.6733776-
dihydroxyacetonephosphate(DHAP)Dihydroxyacetone phosphateME047691668C001110.8986267-
DimethylmalonicacidDimethylmalonic acidME04761311686-1.6643486-
D-LeucicacidD-Leucic acidME047614439960C032641.3369706-
DodecanedioicacidDodecanedioic acidME04793112736C026781.1351066-
Dodecaprenylphosphate-galacturonicacidDodecaprenyl phosphate-galacturonic acidME04867624779569-1.0692749-
D-PhenyllacticacidL-3-Phenyllactic acidME047685--1.1424824-
D-UrobilinogenD-UrobilinogenME048652440784C057911.094709-
EcgonineEcgonineME047739443003C108586.586993-
EmbelinEmbelinME0481073218C103420.96899056-
Embelin-0.6724296EmbelinME0481103218C103420.6724296-
Embelin-1.0966722EmbelinME0481083218C103421.0966722-
Embelin-1.1010922EmbelinME0481113218C103421.1010922-
Embelin-1.2989117EmbelinME0481053218C103421.2989117-
Embelin-1.9788442EmbelinME0481093218C103421.9788442-
Embelin-5.037233EmbelinME0481063218C103425.037233-
EPIAFZELECHINTRIMETHYLETHER-ME048169--1.0149965-
Erythrono-1,4-lactoneErythrono-1,4-lactoneME0475705325915-1.8614404-
FexofenadineFexofenadineME0485213348C069995.3664465-
Flavinadeninedinucleotide(FAD)FADME048742643975C000160.75971276-
FluoresceinFluoresceinME0482093383-1.2065514-
FumaricacidFumaric acidME047562444972C001221.0116215-
GalactosylglycerolGalactosylglycerolME047999656504C054011.7645906-
GemfibrozilM2-ME047994--1.0981345-
GibberellinA9Gibberellin A9ME048170443456C118631.9781137-
Glc-GP(18:0/20:4(5Z,8Z,11Z,14Z))-ME0487479776846-4.3817167-
GlnTrpGlnGln-Trp-GlnME048454--1.0953764-
GlucoheptonicacidGlucoheptonic acidME04791525588-1.6471126-
Glucoheptonicacid-5.512869Glucoheptonic acidME04791625588-5.512869-
GlutaconicacidGlutaconic acidME0475965280498C022140.70615107-
Glutaral(Glutaraldehyde)GlutaralME0475343485C125181.4710878-
Glutaral(Glutaraldehyde)-1.5232061GlutaralME0475333485C125181.5232061-
Glutathione,oxidizedOxidized glutathioneME048672975C001272.0623286-
GluTyrTrpGlu-Tyr-TrpME048509--1.4069428-
GlyAsnTyrGly-Asn-TyrME048251--5.634333-
glyceraldehydeGlyceraldehydeME047508751C021545.133371-
glyceraldehyde-5.612617GlyceraldehydeME047509751C021545.612617-
glyceraldehyde-5.743466GlyceraldehydeME047510751C021545.743466-
GlycineGlycineME047479750C000376.4379444-
GlycoursodeoxycholicacidGlycoursodeoxycholic acidME04843012310288-4.6477585-
Glycoursodeoxycholicacid-4.8044558Glycoursodeoxycholic acidME04843112310288-4.8044558-
GlyGlyAspGly-Gly-AspME047987--0.959878-
GlyHisGly-HisME047843--1.7450609-
GPEtn(16:0/18:2(9Z,12Z))PE 16:0_18:2(9Z,12Z)ME048735--5.1730466-
GPEtn(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PE 16:0_22:6(4Z,7Z,10Z,13Z,16Z,19Z)ME048732--4.4588428-
GPEtn(18:0/0:0)LPE 18:0ME048586--6.507434-
GPEtn(18:0/18:3(9Z,12Z,15Z))[U]PE 18:0_18:3(9Z,12Z,15Z)ME048725--4.511561-
GPEtn(18:0/20:4(5Z,8Z,11Z,14Z))[U]PE 18:0_20:4(5Z,8Z,11Z,14Z)ME048733--4.451278-
GPEtn(18:0/20:4(5Z,8Z,11Z,14Z))[U]-5.053175PE 18:0_20:4(5Z,8Z,11Z,14Z)ME048741--5.053175-
GPEtn(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PE 18:0_22:6(4Z,7Z,10Z,13Z,16Z,19Z)ME048743--5.0280805-
GPEtn(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))-4.432728PE 18:0_22:6(4Z,7Z,10Z,13Z,16Z,19Z)ME048737--4.432728-
GPEtnNMe(16:0/18:1(9Z))-ME048736--5.1664915-
GPEtnNMe(18:1(9Z)/18:1(9Z))[U]-ME048739--5.1252074-
GPEtn(O-16:0/22:5(4Z,7Z,10Z,13Z,16Z))PE O-16:0/22:5ME048740--4.998763-
GPEtn(O-16:0/22:5(4Z,7Z,10Z,13Z,16Z))-4.396363PE O-16:0/22:5ME048730--4.396363-
GPGro(17:0/20:4(5Z,8Z,11Z,14Z))PG 17:0_20:4(5Z,8Z,11Z,14Z)ME048738--5.1280026-
GPSer(18:0/20:4(5Z,8Z,11Z,14Z))PS 18:0_20:4ME048745--5.1282353-
GPSer(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PS 18:0_22:6ME048748--5.05643-
GulonicacidGulonic acidME047782152304C008001.9729458-
HexadecanedioicacidHexadecanedioic acidME04809010459C082601.1045593-
HisAspHis-AspME048037--2.85199-
Hydrogensulfide-ME047481402C002831.9648969-
HYDROLYSISPRODUCTOFBUSSEIN-ME048696--2.0484884-
HYDROLYSISPRODUCTOFBUSSEIN-1.1705549-ME048695--1.1705549-
Hydroxyhydroquinone1,2,4-TrihydroxybenzeneME04759110787C028140.7137565-
hydroxyureaHydroxyureaME0476193657C070441.0950309-
HypoxanthineHypoxanthineME047618790C002622.6595235-
IbuprofenIbuprofenME04799724848017C015881.1520036-
ImidazoloneImidazoloneME047485504C061950.6795811-
Imidazolone-0.86869437ImidazoloneME047486504C061950.86869437-
Imidazolone-1.0162789ImidazoloneME047488504C061951.0162789-
Imidazolone-1.1786416ImidazoloneME047492504C061951.1786416-
Imidazolone-1.2548895ImidazoloneME047484504C061951.2548895-
Imidazolone-1.9733089ImidazoloneME047483504C061951.9733089-
Imidazolone-2.0805917ImidazoloneME047487504C061952.0805917-
Imidazolone-5.1180844ImidazoloneME047489504C061955.1180844-
Imidazolone-5.360519ImidazoloneME047491504C061955.360519-
Imidazolone-5.743238ImidazoloneME047490504C061955.743238-
IndoleacrylicacidIndoleacrylic acidME04774615030923C003315.4220405-
IndoxylsulfuricacidIndoxyl sulfateME04784710258-0.7976442-
IsoacitretinIsoacitretinME0481916437841-0.66905-
Isoacitretin-0.9586385IsoacitretinME0481956437841-0.9586385-
Isoacitretin-1.2870859IsoacitretinME0481936437841-1.2870859-
Isoacitretin-1.4615195IsoacitretinME0481926437841-1.4615195-
Isoacitretin-1.974581IsoacitretinME0481946437841-1.974581-
Isoacitretin-2.0960872IsoacitretinME0481966437841-2.0960872-
Isoacitretin-2.8331037IsoacitretinME0481976437841-2.8331037-
IsoleucineIsoleucineME0476056306C004075.8197074-
IsoquinolineN-oxide-ME047636--1.1098107-
KARANJINKaranjinME048052100633-0.7166453-
LactaldehydeLactaldehydeME047477439231C004241.3959256-
Lactaldehyde-1.8610281LactaldehydeME047478439231C004241.8610281-
Lactaldehyde-1.969307LactaldehydeME047476439231C004241.969307-
LactateLactic acidME047507107689C001865.0300746-
LacticacidLactic acidME047505107689C001861.9757944-
LactoneofPGF-MUM2-Aminobutyric acidME048112--1.0661861-
LeucineLeucineME0476066106C001235.7464194-
LeuGluGlnLeu-Glu-GlnME048320--1.0957959-
LeukotrieneD4LTD4ME0485885280878C059511.0574119-
Limonene-1,2-epoxideLimonene-1,2-epoxideME047652441245C072711.14834-
LithocholicacidglycineconjugateGlycolithocholic acidME048410115245C155572.974716-
LorazepamLorazepamME0481783958C070822.5132167-
Lorazepam-2.5770097LorazepamME0481803958C070822.5770097-
Lorazepam-2.8015165LorazepamME0481793958C070822.8015165-
Lorazepam-2.8234196LorazepamME0481773958C070822.8234196-
LosartanLosartanME0483893961C070721.1302978-
L-SerineSerineME0475425951C000656.4827104-
LysCysHisLys-Cys-HisME048312--0.9695936-
MegestrolMegestrolME04823719090C071201.0142528-
MERBROMIN-ME048731441373-5.484541-
MethionineMethionineME0476456137C000735.831782-
MetHisLysMet-His-LysME048376--0.97909003-
MethylglyoxalPyruvaldehydeME047472880C005461.0146405-
Methylglyoxal-2.8082385PyruvaldehydeME047474880C005462.8082385-
Methylglyoxal-2.88404PyruvaldehydeME047473880C005462.88404-
MethyljasmonateMethyl jasmonateME0479045281929C115121.1384115-
METHYLMETHANESULFONATEMethyl methanesulfonateME0476604156C191811.0318335-
MetThrGlyMet-Thr-GlyME048142--5.7513504-
Mono-N-depropylprobenecid-ME047970--2.0528283-
m-Salicylicacid3-Hydroxybenzoic acidME047620--0.83499223-
m-Salicylicacid-0.91992913-Hydroxybenzoic acidME047621--0.9199291-
m-Salicylicacid-0.98204593-Hydroxybenzoic acidME047623--0.9820459-
m-Salicylicacid-1.20436933-Hydroxybenzoic acidME047624--1.2043693-
MurocholicacidMurideoxycholic acidME0483285283821C155151.1996591-
Murocholicacid-1.3160549Murideoxycholic acidME0483275283821C155151.3160549-
myo-InositolMyo-inositolME047714892C001372.6492534-
myo-Inositol-2.7986326Myo-inositolME047715892C001372.7986326-
N-Acetyl-5-aminosalicylicacid-ME047773--2.0751219-
N-Acetyl-5-aminosalicylicacid-3.4608338-ME047772--3.4608338-
N-Acetyl-5-aminosalicylicacid-3.5709836-ME047774--3.5709836-
N-Acetyl-5-aminosalicylicacid-3.7375138-ME047775--3.7375138-
N-Acetyl-5-hydroxysulfapyridine-ME048140--1.6307651-
N-AcetylarylamineN-AcetylarylamineME047617904C025583.033375-
N-Acetylgalactosamine4-sulphateN-Acetyl-D-glucosamineME048126446101C162651.3014522-
NedocromilNedocromilME04828650294C072552.0651433-
N-formylmethionineN-FormylmethionineME0477086995182C031453.591544-
N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine-ME048023--5.1902246-
n-HexanoicAcidCaproic acidME0475688892C015851.1988914-
O-BENZYL-l-SERINE-ME04777678457-1.0381427-
O-DesmethylnaproxenO-DesmethylnaproxenME047862162920-0.79811-
O-Desmethylnaproxen-1.3922814O-DesmethylnaproxenME047863162920-1.3922814-
O-Desmethylnaproxen-1.5370189O-DesmethylnaproxenME047864162920-1.5370189-
OLEANDRINOleandrinME048632261943-1.0416644-
Oxolan-3-oneOxolan-3-oneME047493529392-1.9681368-
OXOLINICACIDOxolinicacidME04801618972857-5.831707-
OXOLINICACID-0.71193755OxolinicacidME04801718972857-0.71193755-
OxybenzoneOxybenzoneME0479214632C142850.73585606-
PantothenicAcidPantothenic acidME047881988C008642.5287268-
ParaxanthineParaxanthineME0477164687C137471.3485756-
PenicillinGPenicillin GME0482175904C055511.6263393-
PhenolPhenolME047518996C001460.76374656-
Phenol-0.98422074PhenolME047515996C001460.98422074-
Phenol-1.2099077PhenolME047519996C001461.2099077-
Phenol-1.9744366PhenolME047516996C001461.9744366-
Phenol-2.0737092PhenolME047517996C001462.0737092-
PhenylalaninePhenylalanineME0476816140C000795.633248-
PhePheTrpPhe-Phe-TrpME048513--1.0454314-
p-HYDROXYCINNAMALDEHYDE(E)-3-(4-Hydroxyphenyl)-2-propenalME047643641301C056085.633702-
p-Hydroxyfelbamatep-HydroxyfelbamateME0479989921310C165840.8101515-
p-Hydroxyphenylbutazoneglucuronide-ME048518--1.1293881-
PICROTINPicrotinME0481474815C095281.3706657-
PirenzepinePirenzepineME0482494848C075080.71852124-
PregnenolonesulfatePregnenolone sulfateME048335152971C180440.85947645-
PRISTIMEROLPristimerolME04846324861846-0.8229761-
ProlineProlineME047561145742C001486.310979-
Propionylglycinemethylester-ME047637--2.0610285-
ProtoporphyrinogenIXProtoporphyrinogen IXME048624121893C010791.0587655-
PurinePurineME0475761044C004650.9124364-
Purine-1.0046674PurineME0475771044C004651.0046674-
Purine-1.9905083PurineME0475781044C004651.9905083-
Purine-5.6426544PurineME0475791044C004655.6426544-
Pyrazinoicacid-ME04758657429767-2.0221958-
PyridoxinephosphatePyridoxine 5'-phosphateME0479891055C006275.6192846-
PyrocatecholPyrocatecholME047549289C000900.7200275-
Pyrocatechol-0.85550505PyrocatecholME047550289C000900.85550505-
PyrocatecholsulfateCatechol sulfateME0477633083879-0.7170893-
PYROGALLIN1,2,3-TrihydroxybenzeneME047831--1.9652464-
PyroglutamicacidPyroglutamic acidME0475947405C018795.8403783-
Pyrrole-2-carboxylicacidPyrrole-2-carboxylic acidME04755112473C059421.6329186-
PyruvicacidPyruvic acidME0474981060C000223.2806258-
QUERCETINTETRAMETHYL(5,7,3',4')ETHER-ME048262--0.85178286-
RheinRheinME04807510168C104010.72093636-
RhodovibrinRhodovibrinME0486465366505C158781.1201994-
Rimiterol-ME04790070685132-2.3007023-
SAPPANONEA7-METHYLETHER-ME048118--2.8755538-
SedoheptuloseGlucoheptuloseME047840102926C020762.0383706-
SerArgAlaSer-Arg-AlaME048211--3.184251-
SerAspGlySer-Asp-GlyME048050--5.640385-
SerLysMetSer-Lys-MetME048270--5.6342783-
SpheroideneSpheroideneME0486256368932C159001.071129-
StearicacidStearic acidME0480865281C015301.9773781-
SuccinicacidSuccinic acidME0475711110C000421.969959-
SuccinicanhydrideSuccinic anhydrideME0475307922C195241.8542818-
Succinicanhydride-1.970287Succinic anhydrideME0475327922C195241.970287-
Succinicanhydride-2.0484898Succinic anhydrideME0475317922C195242.0484898-
SULBACTAMSulbactamME047939130313C077701.8774685-
SULBACTAM-1.9685525SulbactamME047940130313C077701.9685525-
SulfadoxinesuflateSulfadoxinesuflateME048323--1.4081211-
SULFAGUANIDINESulfaguanidineME0478515324-0.76679707-
Sulfate-ME0475265152822C000590.8588563-
Sulfate-0.9545675-ME0475255152822C000590.9545675-
SulfisoxazoleSulfisoxazoleME0480325344C073185.7474947-
Sulfisoxazole-5.819529SulfisoxazoleME0480315344C073185.819529-
Sulfite-ME0474821100C000940.8984504-
SulfolithocholicacidLithocholic acid sulfateME048448451489-0.90677226-
SulfolithocholylglycineSulfolithocholylglycineME04854153477756C113012.7826781-
Sulfolithocholylglycine-2.94846SulfolithocholylglycineME04854253477756C113012.94846-
TaurineTaurineME0475881123C002455.286678-
TestosteronesulfateTestosterone sulfateME0482816013C005350.73068523-
Testosteronesulfate-0.8743172Testosterone sulfateME0482826013C005350.8743172-
TetracosanedioicacidTetracosanedioic acidME0483412724554-1.0499178-
TetrahydrofuranTetrahydrofuranME0474758028-2.6385953-
TetranorIloprost-ME048138--1.1252035-
ThromboxaneA2TXA2ME0482545280497C021981.9782016-
ThrSerGlnThr-Ser-GlnME048218--5.821634-
TrpHisIleTrp-His-IleME048444--0.8830445-
TrpLysTrpTrp-Lys-TrpME048548--0.7181591-
TrpLysTrp-1.0524514Trp-Lys-TrpME048547--1.0524514-
TrpTyrTyrTrp-Tyr-TyrME048566--1.1572134-
TryptophanTryptophanME0478326305C000785.5246377-
TUBAICACID-ME047893--1.9707192-
TuberonicacidTuberonic acidME0479186443968-1.1591611-
TyrArgLeuTyr-Arg-LeuME048437--3.7356267-
UracilUracilME0475531174C001061.6298225-
UricacidUric acidME0476881175C003662.9065502-
Uricacid-3.5087256Uric acidME0476891175C003663.5087256-
UridineUridineME0479756029C002991.6307926-
Uridine-2.1736543UridineME0479766029C002992.1736543-
ValineValineME0475696287C001836.0137157-
VD2656-ME04849224779636-3.518252-
Veratricacid3,4-Dimethoxybenzoic acidME0477247121-2.9190083-
XanthineXanthineME0476501188C003851.9261475-
Xanthine-1.9075025XanthineME0476511188C003851.9075025-


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