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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
D-GlucoseGlucoseME6485755793C000312.7702193-
D-Glucose+2.9642036GlucoseME6485765793C000312.9642036-
ArginineArginineME6485246322C000628.3382635-
MethionineMethionineME6486776137C000733.297522-
UreaUreaME6487921176C000862.0711994-
Urea+5.482235UreaME6487931176C000865.482235-
beta-Alaninebeta-AlanineME648530239C000996.404423-
beta-Alanine+6.93935beta-AlanineME648531239C000996.93935-
UracilUracilME6487911174C001061.6182606-
D-BiotinBiotinME648573171548C001203.3401358-
LeucineLeucineME6486596106C001231.5686128-
Leucine+4.3551145LeucineME6486606106C001234.3551145-
Leucine+5.7213707LeucineME6486616106C001235.7213707-
Leucine+6.7406497LeucineME6486626106C001236.7406497-
myo-InositolMyo-inositolME648682892C001372.8289764-
AdenineAdenineME648512190C001473.5056396-
ProlineProlineME648733145742C001486.302441-
Proline+1.2899779ProlineME648734145742C001481.2899779-
NiacinamideNiacinamideME648703936C001531.6075301-
AcetoaceticacidAcetoacetic acidME64850796C001647.5117803-
ValineValineME6488016287C001835.996155-
Valine+6.60313ValineME6488026287C001836.60313-
LacticacidLactic acidME648658107689C001862.658787-
TaurineTaurineME6487581123C002455.2419195-
HypoxanthineHypoxanthineME648632790C002622.6440878-
Hypoxanthine+2.7105587HypoxanthineME648633790C002622.7105587-
HomoserineHomoserineME64862912647C002633.6562924-
AnilineAnilineME6485206115C002925.5220013-
Aniline+5.6175404AnilineME6485216115C002925.6175404-
UridineUridineME6487956029C002992.1524785-
CreatineCreatineME648560586C003006.9389777-
GlucosamineGlucosamineME648618441477C003292.558658-
Glucosamine+2.7338603GlucosamineME648619441477C003292.7338603-
3-(3-Indolyl)-2-oxopropanoicacidIndolepyruvateME648428803C003315.8040547-
IndoleacrylicacidIndoleacrylic acidME64864015030923C003315.433206-
Indoleacrylicacid+5.4790144Indoleacrylic acidME64864115030923C003315.4790144-
Indoleacrylicacid+5.505976Indoleacrylic acidME64864215030923C003315.505976-
Indoleacrylicacid+5.610031Indoleacrylic acidME64864315030923C003315.610031-
UricacidUric acidME6487941175C003663.4792967-
CytosineCytosineME648569597C003802.1584818-
Cytosine+3.4283657CytosineME648570597C003803.4283657-
Cytosine+3.9679208CytosineME648571597C003803.9679208-
Ubiquinone-ME6487894462C003991.3740152-
Ubiquinone+1.1367501-ME6487904462C003991.1367501-
IsoleucineIsoleucineME6486466306C004075.802-
PurinePurineME6487411044C004650.93584925-
Purine+0.8148545PurineME6487421044C004650.8148545-
Purine+1.0468682PurineME6487431044C004651.0468682-
QuinoneQuinoneME6487514650C004722.6441548-
BilirubinBilirubinME6485335280352C004861.1329374-
Bilirubin+3.949239BilirubinME6485345280352C004863.949239-
BiliverdinIXBiliverdinME6485355280353C005001.1864623-
BiliverdinIX+1.4045436BiliverdinME6485365280353C005001.4045436-
BiliverdinIX+1.4682751BiliverdinME6485375280353C005001.4682751-
BiliverdinIX+1.6236403BiliverdinME6485385280353C005001.6236403-
BiliverdinIX+2.0339859BiliverdinME6485395280353C005002.0339859-
BiliverdinIX+3.9496963BiliverdinME6485405280353C005003.9496963-
PyridoxaminePyridoxamineME6487461052C005341.5771261-
MethylglyoxalPyruvaldehydeME648678880C005462.5891871-
Methylglyoxal+2.6626153PyruvaldehydeME648679880C005462.6626153-
4-Aminobutyraldehyde4-AminobutyraldehydeME648454118C005554.714699-
4-Aminobutyraldehyde+5.17938144-AminobutyraldehydeME648455118C005555.1793814-
4-Aminobutyraldehyde+5.2718774-AminobutyraldehydeME648456118C005555.271877-
4-Aminobutyraldehyde+5.3828664-AminobutyraldehydeME648457118C005555.382866-
4-Aminobutyraldehyde+5.6176054-AminobutyraldehydeME648458118C005555.617605-
4-Aminobutyraldehyde+6.5100294-AminobutyraldehydeME648459118C005556.510029-
TrimethylamineTrimethylamineME6487721146C005655.747294-
p-Aminobenzoicacidp-Aminobenzoic acidME648715978C005686.6832967-
N1-AcetylspermidineN1-AcetylspermidineME648689496C006128.636954-
IndoleacetaldehydeIndoleacetaldehydeME648639800C006374.597-
DiacetylDiacetylME648578650C007417.193367-
Diacetyl+2.5974343DiacetylME648579650C007412.5974343-
Diacetyl+2.7385557DiacetylME648580650C007412.7385557-
PyridinePyridineME64874512196969C007471.2703334-
UrocanicacidUrocanic acidME648796736715C007851.672989-
Urocanicacid+2.856702Urocanic acidME648797736715C007852.856702-
CreatinineCreatinineME648561588C007912.4072523-
Creatinine+4.034313CreatinineME648562588C007914.034313-
AcetoinAcetoinME648508179C008101.0984722-
Acetoin+1.2081687AcetoinME648509179C008101.2081687-
Acetoin+1.6314733AcetoinME648510179C008101.6314733-
p-Coumaricacidcis-p-Coumaric acidME648718637542C008115.805054-
4-Pyridoxicacid4-Pyridoxic acidME6484676723C008472.7232323-
4-Pyridoxicacid+2.81160024-Pyridoxic acidME6484686723C008472.8116002-
PantothenicAcidPantothenic acidME648716988C008642.489793-
3-IndoleaceticAcidIndoleacetic acidME648442802C009541.1343659-
Indole-3-ethanolTryptophanolME64863610685C009555.038-
Indole-3-ethanol+5.1084623TryptophanolME64863710685C009555.1084623-
Indole-3-ethanol+6.418022TryptophanolME64863810685C009556.418022-
L-2-AminoadipicacidAminoadipic acidME648655469C009563.288732-
L-2-Aminoadipicacid+2.5918813Aminoadipic acidME648656469C009562.5918813-
DimethylglycineDimethylglycineME648591673C010261.7846118-
Dimethylglycine+2.050125DimethylglycineME648592673C010262.050125-
Dimethylglycine+2.8044205DimethylglycineME648593673C010262.8044205-
Dimethylglycine+4.069634DimethylglycineME648594673C010264.069634-
Dimethylglycine+6.2130203DimethylglycineME648595673C010266.2130203-
Dimethylglycine+6.4713974DimethylglycineME648596673C010266.4713974-
4-(diaminomethylideneamino)butanoicacid4-Guanidinobutanoic acidME648449500C010356.092447-
8-Amino-7-oxononanoate8-Amino-7-oxononanoic acidME64849225244029C010921.4514564-
8-Amino-7-oxononanoate+7.2947028-Amino-7-oxononanoic acidME64849325244029C010927.294702-
N(pai)-Methyl-L-histidine3-MethylhistidineME64868564969C011523.6464064-
D-1-Piperideine-2-carboxylicacidD-1-Piperideine-2-carboxylic acidME6485721194C012585.7138333-
n-HexanoicAcidCaproic acidME6487018892C015851.230315-
HippuricacidHippuric acidME648628464C015863.0041544-
pentanamidePentanamideME64871953630576C018427.511506-
PyroglutamicacidPyroglutamic acidME6487477405C018795.1699767-
Pyroglutamicacid+5.8255005Pyroglutamic acidME6487487405C018795.8255005-
Pyroglutamicacid+6.828353Pyroglutamic acidME6487497405C018796.828353-
o-Hydroxyaniline2-AminophenolME6487115801C019876.0257587-
2-Hydroxyadipicacid2-Hydroxyadipic acidME648409193530C023602.5044005-
2-Hydroxyadipicacid+2.03585962-Hydroxyadipic acidME648410193530C023602.0358596-
2-Hydroxyadipicacid+2.744192-Hydroxyadipic acidME648411193530C023602.74419-
p-Hydroxyaniline4-AminophenolME648726403C023720.84499973-
1-Methyladenosine1-MethyladenosineME64838427476C024946.059154-
EstronesulfateEstrone 3-sulfateME6486113001028C025382.0164473-
N-AcetylarylamineN-AcetylarylamineME648692904C025585.805092-
Hydroxyhydroquinone1,2,4-TrihydroxybenzeneME64863010787C028142.5737567-
Hydroxyhydroquinone+2.7379341,2,4-TrihydroxybenzeneME64863110787C028142.737934-
5-Methylthioribose5-MethylthioriboseME648476439904C030892.807837-
GuanidinosuccinicAcidGuanidinosuccinic acidME648624439918C031395.7202754-
GuanidinosuccinicAcid+5.802178Guanidinosuccinic acidME648625439918C031395.802178-
D-LeucicacidD-Leucic acidME648601439960C032641.6320212-
D-Leucicacid+1.7741078D-Leucic acidME648602439960C032641.7741078-
PhthalicacidMono-2-ethylhexylEsterMonoethylhexyl phthalic acidME64872520393C033431.0278387-
AsymmetricdimethylarginineDimethylarginineME648527123831C036268.575597-
IsopentenyladenineN6-IsopentenyladenineME64864892180C040837.1859117-
1-Methylguanine1-MethylguanineME64838570315C041523.7436695-
N,N-dimethylhistidineN,N-DimethylhistidineME648686440274C042594.697116-
2-Methyl-5-isopropylhexa-2Z,5-dienal2-Methyl-5-isopropylhexa-2Z,5-dienalME6484135280680C044351.0550998-
1-Methylguanosine1-MethylguanosineME64838696373C045453.0870566-
p-HYDROXYCINNAMALDEHYDE(E)-3-(4-Hydroxyphenyl)-2-propenalME648727641301C056085.610446-
L-UrobilinL-UrobilinME6486725280818C057931.4634181-
1,4-MethylimidazoleaceticacidMethylimidazoleacetic acidME64835575810C058287.3354774-
EctoineEctoineME648605690C062317.267914-
AcetamideAcetamideME648504178C062440.89029264-
Acetamide+1.3928151AcetamideME648505178C062441.3928151-
Acetamide+2.071302AcetamideME648506178C062442.071302-
IsoquinolineIsoquinolineME64864957417613C063231.1286854-
TerephthalicacidTerephthalic acidME6487617489C063371.0161121-
HARMINEHarmineME6486265280953C065381.7638779-
epsilon-CaprolactamEpsilon-caprolactamME6486067768C065931.40922-
epsilon-Caprolactam+6.1013503Epsilon-caprolactamME6486077768C065936.1013503-
epsilon-Caprolactam+6.236251Epsilon-caprolactamME6486087768C065936.236251-
2-Oxo-4E-hexenoicacid2-Oxo-4E-hexenoic acidME6484195280996C067612.0363421-
DiethanolamineDiethanolamineME6485818113C067725.2370005-
Diethanolamine+5.527126DiethanolamineME6485828113C067725.527126-
Diethanolamine+5.649868DiethanolamineME6485838113C067725.649868-
Diethanolamine+5.8253593DiethanolamineME6485848113C067725.8253593-
Diethanolamine+6.332912DiethanolamineME6485858113C067726.332912-
Diethanolamine+6.525427DiethanolamineME6485868113C067726.525427-
Diethanolamine+6.6559505DiethanolamineME6485878113C067726.6559505-
AmilorideAmilorideME64851724906311C068211.511171-
ChlorambucilChlorambucilME6485552708C069002.0512083-
FexofenadineFexofenadineME64861416417045C069995.351806-
GabapentinGabapentinME6486163446C070187.0416536-
IsoniazidIsoniazidME6486473767C070541.2840452-
NadololNadololME64869439147C072496.140817-
NevirapineNevirapineME6486994463C072631.500935-
PergolidePergolideME64872047811C074251.0905815-
TheobromineTheobromineME6487635429C074801.3522629-
Theobromine+1.4370109TheobromineME6487645429C074801.4370109-
CaffeineCaffeineME6485482519C074811.2804737-
CarbarylCarbarylME6485516129C074911.3630971-
Phenylethylmalonamide(PEMA)PhenylethylmalonamideME64872323611C074992.8969805-
VigabatrinVigabatrinME6488055665C075005.8849573-
Vigabatrin+6.2900124VigabatrinME6488065665C075006.2900124-
EthosuximideEthosuximideME6486123291C075054.786851-
PropofolPropofolME6487384943C075231.0510482-
SalicyluricacidSalicyluric acidME64875310253C075882.1221669-
PhenacetinePhenacetinME6487224754C075915.9942465-
MefloquineMefloquineME64867640692C076335.7998233-
NetilmicinNetilmicinME648698441306C076574.1313305-
AzatadineAzatadineME64852819861C077741.1289248-
carisoprodolCarisoprodolME6485522576C079279.393912-
BuprenorphineBuprenorphineME648544644073C080076.5938244-
Buprenorphine+6.5073805BuprenorphineME648545644073C080076.5073805-
campesta-5,22E-dien-3beta-ol24-epi-BrassicasterolME6485495283660C088131.0656513-
OphiobolinAOphiobolin AME6487135281387C091455.376852-
ARECOLINEArecolineME6485232230C101291.4790455-
ISOSAFROLEIsosafroleME648651637796C104721.0673951-
ISOSAFROLE+1.0978807IsosafroleME648652637796C104721.0978807-
EcgonineEcgonineME648603443003C108586.5745387-
2-Pyrrolidinone2-PyrrolidinoneME64842012025C111181.5879394-
2-Pyrrolidinone+2.06972862-PyrrolidinoneME64842112025C111182.0697286-
2-Pyrrolidinone+2.83197862-PyrrolidinoneME64842212025C111182.8319786-
2-Pyrrolidinone+3.29703282-PyrrolidinoneME64842312025C111183.2970328-
2-Pyrrolidinone+3.7865962-PyrrolidinoneME64842412025C111183.786596-
dimethylsulfoxideDimethyl sulfoxideME648597679C111431.8462195-
ANISOMYCINAnisomycinME648522253602C112816.507025-
NalorphineNalorphineME6486955284595C117871.0984021-
TiamulinTiamulinME648765656958C120656.4403963-
Tiamulin+6.5371113TiamulinME648766656958C120656.5371113-
Glutaral(Glutaraldehyde)GlutaralME6486213485C125181.1461207-
Glutaral(Glutaraldehyde)+6.687109GlutaralME6486223485C125186.687109-
TranexamicacidTranexamic acidME648767-C125354.7986984-
Tranexamicacid+1.6364517Tranexamic acidME648768-C125351.6364517-
Tranexamicacid+6.7028675Tranexamic acidME648769-C125356.7028675-
EstradiolvalerateEstradiol valerateME64861013791C128595.079062-
5-NITRO-2-PHENYLPROPYLAMINOBENZOICACID[NPPB]NPPBME6484774549C137051.1544144-
5-NITRO-2-PHENYLPROPYLAMINOBENZOICACID[NPPB]+1.813...NPPBME6484784549C137051.8134243-
5-NITRO-2-PHENYLPROPYLAMINOBENZOICACID[NPPB]+2.088...NPPBME6484794549C137052.088407-
PinacidilPindacME64872855329C137291.3926458-
9-chloro-10-hydroxy-hexadecanoicacid9-Chloro-10-hydroxyhexadecanoic acidME648498656826C139491.2078001-
9-chloro-10-hydroxy-hexadecanoicacid+1.40757569-Chloro-10-hydroxyhexadecanoic acidME648499656826C139491.4075756-
PROPOXURPropoxurME6487394944C143341.3579435-
(+/-)14,15-EpETrE14,15-EpETrEME6483315283205C147711.1014147-
PhenylmethylmethylketonePhenylacetoneME6487247678C155121.1021867-
TraumaticacidTraumatic acidME6487705283028C163081.0818081-
1-Methyluricacid1-Methyluric acidME64838969726C163592.2867913-
N-(2-hydroxyethyl)palmitamidePalmitoyl-EAME6486834671C165121.1796081-
ACECLIDINEAceclidineME6485031979D027501.437087-
10,12,15-octadecatrienoicacid10,12,15-Octadecatrienoic acidME6483565282824-1.0556668-
(10E)-19-fluorovitaminD3/(10E)-19-fluorocholecalci...-ME6483329547410-1.1113684-
10-hydroxy-2E,8E-Decadiene-4,6-diynoicacid-ME648357--1.1528398-
10-hydroxy-2E,8E-Decadiene-4,6-diynoicacid+1.20595...-ME648358--1.2059581-
1-(11E-octadecenoyl)-rac-glycerolMG 18:1ME6483475319879-1.1173187-
11-deoxy-PGE211-Deoxy-PGE2ME64835953394165-1.1569245-
12-amino-dodecanoicacid12-Aminododecanoic acidME6483606102805-1.2085509-
12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acidME648361154474-0.8925333-
12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid+1.006...12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acidME648362154474-1.0063637-
12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid+1.175...12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acidME648363154474-1.175578-
1,2-Didecanoyl-glycerol(10:0)-ME648353--1.0704348-
12-Ketodeoxycholicacid12-Ketolithocholic acidME6483643080612-1.0903387-
12-oxo-9-octadecynoicacid12-Oxo-9-octadecynoic acidME648365349300-1.066978-
1-(2-Pyrimidyl)piperazine1-(2-Pyrimidyl)piperazineME648348--4.815694-
1-(2-Pyrimidyl)piperazine+5.27601431-(2-Pyrimidyl)piperazineME648349--5.2760143-
12Z,15Z-octadecadienoicacid12Z,15Z-Octadecadienoic acidME6483665312453-1.0553014-
1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE[DPCPX]-ME648354--5.410817-
13S-hydroxy-9E,11Z-octadecadienoicacid-ME648367--1.0632938-
14-hydroxy-12-tetradecenoicacid14-Hydroxy-12-tetradecenoic acidME64836871334318-1.0735054-
14-methyl-1-hexadecanol14-Methyl-1-hexadecanolME6483695283264-6.6018653-
16-hydroperoxy-9Z,12,14E-octadecatrienoicacid16-HpOTrEME6483705282867-1.1254731-
1-(9Z,12Z-heptadecadienoyl)-2-(5Z,8Z,11Z,14Z,17Z-e...-ME6483509543777-1.0735849-
1-(9Z,12Z-octadecadienoyl)-rac-glycerolMG 18:2ME6483515283469-1.0918388-
1-(9Z-hexadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn...DG 16:1_17:2ME6483529543687-1.0555121-
1alpha,18-dihydroxyvitaminD_3/1alpha,18-dihydroxyc...-ME6483715283733-1.0927311-
1alpha,25-dihydroxy-11beta-phenylvitaminD3/1alpha,...-ME6483729547633-1.1471081-
1alpha,25-dihydroxy-22-oxavitaminD33-hemiglutarate...-ME6483739547596-6.1873183-
1alpha,25-dihydroxy-24-oxovitaminD_3/1alpha,25-dih...1alpha,25-Dihydroxy-24-oxovitamin D3ME6483745283703-1.1451617-
1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy)vitami...-ME6483759547631-1.0716765-
1alpha,25-dihydroxy-3-deoxy-3-thiavitaminD3/1alpha...-ME6483769547300-1.1358331-
1alpha-hydroxy-18-[m-(1-hydroxy-1-ethylpropyl)-ben...-ME6483779547685-1.1388863-
1beta,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin...-ME6483789547582-1.0867635-
1-hexadecanoyl-sn-glycerolMG 16:0/0:0/0:0ME6483793084463-1.0808929-
1-Hexadecyl-2-arachidonoyl-glycerolPC O-16:0/20:4ME64838016759358-4.4339747-
1-Hexadecylamine1-HexadecylamineME6483818926-2.645276-
1-Hexadecylamine+3.65421411-HexadecylamineME6483828926-3.6542141-
1-HydroxyvitaminD33-D-glucopyranoside1-Hydroxyvitamin D3 3-D-glucopyranosideME64838324779645-6.404495-
1-Methylinosine1-MethylinosineME64838765095-2.4217954-
1-Methylpiperazine1-MethylpiperazineME64838811170923-3.4210293-
1-octadecanoyl-rac-glycerolMG 18:0ME648390--1.0704623-
1-Phenyl-2-(diethylamino)-1-propanol-ME648391--1.1024413-
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoicacid(1S,2S)-3-Oxo-2-pentyl-cyclopentanebutanoic acidME648333--1.0772803-
20-oxo-heneicosanoicacid20-Oxoheneicosanoic acidME6483945312924-1.0688146-
(20R)-1alpha,25-dihydroxy-20-phenyl-16,17-didehydr...-ME6483349547680-1.1244284-
(22E,24E)-1alpha,25-dihydroxy-26,27-diethyl-22,23,...-ME6483359547617-1.1324631-
(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24...-ME6483369547559-1.147525-
(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24...-ME6483379547559-1.1406572-
(23R)-1alpha,23,25-trihydroxy-24-oxovitaminD3/(23R...-ME6483389547405-1.1769531-
(23R,25R)-1alpha,25-dihydroxyvitaminD326,23-lacton...-ME6483399547368-5.698626-
2,4-octadienal(E,E)-2,4-OctadienalME6483925283329-1.063317-
(24S)-1alpha,24-dihydroxy-22-oxa-20-epivitaminD3/(...-ME6483409547314-1.0748647-
(24S)-1alpha,24-dihydroxy-22-oxavitaminD3/(24S)-1a...-ME648341--0.92606527-
2,5-decadienoicacid2,5-Decadienoic acidME6483935312353-1.0819322-
25-hydroxy-26,27-dimethylvitaminD3/25-hydroxy-26,2...25-Hydroxy-26,27-dimethylvitamin D3ME6483969547523-1.0220449-
25-Hydroxy[26,27-methyl]vitaminD33beta-(1,2-epoxyp...25-Hydroxy[26,27-methyl]vitamin D3 3beta-(1,2-epoxypropyl)etherME64839524779631-1.0998793-
2-Amino-2-methyl-1-propanol-ME648397--1.5630761-
2-Amino-2-methyl-1-propanol+4.6926875-ME648398--4.6926875-
2-Amino-2-methyl-1-propanol+5.1998544-ME648399--5.1998544-
2-Amino-2-methyl-1-propanol+5.3564744-ME648400--5.3564744-
2-Amino-2-methyl-1-propanol+5.645574-ME648401--5.645574-
2-Amino-3-methyl-1-butanol-ME648402--5.751033-
2-Amino-3-methyl-1-butanol+6.472044-ME648403--6.472044-
2-Aminopropanol2-AminopropanolME648404--1.7960457-
2-Aminopropanol+6.32861472-AminopropanolME648405--6.3286147-
2-decylenicacid2-Decenoic acidME6484065282724-1.0459135-
2-docosanamidoethanesulfonicacid-ME648407--5.293774-
2-Ethylisonicotinicacid2-EthylisonicotinicacidME64840810125075-0.7490423-
2-Hydroxyiminodibenzyl2-HydroxyiminodibenzylME6484126427991-2.4213085-
2-Methylbutyrylglycine2-MethylbutyrylglycineME648414193872-1.8581738-
2-Methylbutyrylglycine+2.07748222-MethylbutyrylglycineME648415193872-2.0774822-
2-Methylbutyrylglycine+3.19586132-MethylbutyrylglycineME648416193872-3.1958613-
2-Methylbutyrylglycine+6.55587772-MethylbutyrylglycineME648417193872-6.5558777-
2-Octenedioicacid2-Octenedioic acidME648418225490-6.7032104-
2R-aminoheptanoicacid2R-Aminoheptanoic acidME648425--7.193232-
2R-aminoheptanoicacid+6.3524422R-Aminoheptanoic acidME648426--6.352442-
2-tridecene-4,7-diynal2-Tridecene-4,7-diynalME6484275283365-2.1115332-
3,3,45-Tetrahydroxystilbene-ME648429--1.6182361-
3,3,45-Tetrahydroxystilbene+3.5932326-ME648430--3.5932326-
3,4,5-Trimethoxycinnamicacid3,4,5-Trimethoxycinnamic acidME648431735755-1.5375124-
3,4-Dihydrospirilloxanthin3,4-DihydrospirilloxanthinME64843216061284-1.0482203-
3,6,8-dodecatrien-1-ol3,6,8-Dodecatrien-1-olME6484335283307-1.040966-
3,6-octadecadiynoicacid3,6-Octadecadiynoic acidME6484345312645-1.0777537-
3alpha,12alpha,25-trihydroxy-5beta-cholestan-7-one3alpha,12alpha,25-Trihydroxy-5beta-cholestan-7-oneME6484355284204-1.073195-
3-Amino-2-piperidone3-Amino-2-piperidoneME6484365200225-5.827565-
3-Aminoquinoline3-AminoquinolineME64843711375-1.6264418-
3-DeoxyvitaminD33-Deoxyvitamin D3ME64843824779628-0.9180716-
3-dodecynoicacid3-Dodecynoic acidME6484395312606-1.0525545-
3E,13Z-octadecadien-1-ol3E,13Z-Octadecadien-1-olME6484405283297-1.070258-
3E,5E-tridecadienoicacid3E,5E-Tridecadienoic acidME6484415312396-1.1855154-
3-Indolepropionicacid3-Indolepropionic acidME6484433744-1.1146102-
(3-Methoxy-4-hydroxyphenyl)ethyleneglycolsulfate3-Methoxy-4-hydroxyphenylethyleneglycol sulfateME648342--5.5069423-
3'-Methoxy-E,E-dienoestrol-ME648444--2.1195443-
3-NitrotyrosineNitrotyrosineME648445235719-2.153043-
3-oxo-4-pentenoicacid3-Oxo-4-pentenoic acidME648446--2.561609-
3R-hydroxy-5Z-dodecenoicacid3R-Hydroxy-5Z-dodecenoic acidME6484475312807-1.0842729-
3-tert-butyl-3-butenoicacid3-tert-Butyl-3-butenoic acidME6484485282665-1.0832257-
4,6-dioxoheptanoicacidSuccinylacetoneME6484505312-6.9250965-
4,7,10,13,16-docosapentaenoicacid4,7,10,13,16-Docosapentaenoic acidME648451--0.8921706-
4,7,10,13-hexadecatetraenoicacid4,7,10,13-Hexadecatetraenoic acidME6484529543611-1.1237208-
4,8,12,15,19,21-tetracosahexaenoicacid4,8,12,15,19,21-Tetracosahexaenoic acidME6484535282851-1.1945221-
4-dodecynoicacid4-Dodecynoic acidME6484605312607-1.1956495-
4-Hydroxybenzylcyanide4-HydroxybenzeneacetonitrileME648461--0.7902259-
4-Hydroxybenzylcyanide+6.599524-HydroxybenzeneacetonitrileME648462--6.59952-
4-Hydroxybenzylcyanide+6.6094664-HydroxybenzeneacetonitrileME648463--6.609466-
4-Hydroxypyridine4-PyridoneME648464--0.8238916-
4-Hydroxypyridine+1.3056174-PyridoneME648465--1.305617-
4-Hydroxypyridine+3.0569154-PyridoneME648466--3.056915-
4-undecynoicacid4-Undecynoic acidME6484695312731-1.2068238-
5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylh...5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylhydantoinME648470152954-5.1698422-
5-Acetyl-4-methylthiazole5-Acetyl-4-methylthiazoleME648474162292-1.5092238-
5-Ethyl-5-(1-methyl-3-carboxypropyl)barbituricacid-ME648475--3.0417173-
5-(hydroxymethyl)-2-FurancarboxylicacidSumiki's acidME64847180642-5.270854-
5-(hydroxymethyl)-2-Furancarboxylicacid+5.6119556Sumiki's acidME64847280642-5.6119556-
5-(hydroxymethyl)-2-Furancarboxylicacid+5.7976537Sumiki's acidME64847380642-5.7976537-
5-oxo-7-octenoicacid5-Oxo-7-octenoic acidME6484805312943-1.2262174-
5Z,8Z-tetradecadienoicacid5,8-Tetradecadienoic acidME6484815312409-1.0644196-
6-[3]-ladderane-1-hexanol6-[3]-Ladderane-1-hexanolME64848410244470-1.0599346-
6,8,10,12-pentadecatetraenal6,8,10,12-PentadecatetraenalME6484825283373-8.132538-
6,9,12-hexadecatrienoicacid6,9,12-hexadecatrienoic acidME6484835282811-1.0639892-
6alpha-Hydroxycastasterone6alpha-HydroxycastasteroneME64848515542699-1.0590609-
6alpha-Hydroxycastasterone+1.09183736alpha-HydroxycastasteroneME64848615542699-1.0918373-
6-Formylindolo[3,2-B]carbazole6-Formylindolo[3,2-B]carbazoleME6484871863-5.4170127-
6-methyltetrahydropterin6-MethyltetrahydropterinME6484883124-2.0724773-
7,12-Dioxo-5beta-cholan-24-oicAcid7,12-Dioxo-5beta-cholan-24-oic acidME6484895283916-1.0698233-
7,8-dihydroxystearicacid7,8-Dihydroxy stearic acidME6484905282928-1.0591278-
7-Aminoclonazepam7-AminoclonazepamME648491188298-2.0522072-
8-Hydroxypromazine-ME648494--3.0157893-
8-methoxy-13-hydroxy-9,11-octadecadienoicacid8-Methoxy-13-hydroxy-9,11-octadecadienoic acidME6484955283022-1.1081955-
8R-hydroxy-9Z-octadecenoicacid-ME648496--1.1003395-
9-amino-nonanoicacid9-Aminononanoic acidME648497136877-4.4826794-
9-hydroxy-12-oxo-10-octadecenoicacid9-Hydroxy-12-oxo-10-octadecenoic acidME6485005282968-1.1443454-
9-lauroleicacid9-Dodecenoic acidME6485015282733-1.0400001-
9R-hydroxy-10E-octadecenoicacid9R-HOME(10E)ME6485025312845-1.05346-
AcipimoxAcipimoxME64851139880-2.1532722-
AGELASINE-ME648513--5.416588-
AlaLeuAla-LeuME648514259583-7.0862947-
AlaSerTrpAla-Ser-TrpME648515--2.7178218-
alpha-Hydroxymetoprololalpha-HydroxymetoprololME648516114962-6.351831-
Anandamide(20:2,n-6)Eicosadienoyl-EAME6485185283444-1.1215-
ANCITABINEAncitabineME64851925051-3.376438-
AsnAlaAsnAsn-Ala-AsnME648525--1.1902683-
AsnProLysAsn-Pro-LysME648526--5.9758644-
BenserazideBenserazideME6485292327-3.4307697-
beta-vinylacrylicacidbeta-Vinyl acrylic acidME648532642034-2.6169531-
Bis(2-hydroxypropyl)amine-ME648541--4.8587575-
Bis(2-hydroxypropyl)amine+5.481559-ME648542--5.481559-
Bis(2-hydroxypropyl)amine+5.6003766-ME648543--5.6003766-
B-ureidoisobutyricacid-ME648546--2.8427072-
C17SphinganineC17 SphinganineME6485473247037-4.0602555-
CapryloylglycineCapryloylglycineME64855084290-2.2937582-
CARYLOPHYLLENEOXIDE-ME648553--1.0647498-
cefamandolenafate-ME648554--2.0391972-
Chloramphenicolalcohol-ME648556--2.8678248-
Chloramphenicolalcohol+3.2187703-ME648557--3.2187703-
ciclopiroxCiclopiroxME6485582749-1.5472832-
cis-11-Hexadecenalcis-11-HexadecenalME64855962073-1.0808717-
cyclandelateCyclandelateME6485632893-10.888737-
cyclohexylammoniumCyclohexylamineME648564--4.802736-
cyclohexylammonium+2.7358363CyclohexylamineME648565--2.7358363-
cyclohexylammonium+5.197659CyclohexylamineME648566--5.197659-
CysAsnThrCys-Asn-ThrME648567--5.427595-
CysIleHisCys-Ile-HisME648568--2.0444787-
deschlorobenzoylIndomethacin-ME648574--2.6107166-
D-Homogesterone-ME648577--6.4283266-
DIHYDROFISSINOLIDE-ME648588--5.423968-
DIHYDRO-OBLIQUIN-ME648589--1.7541665-
Dihydroxylycopene/OH-RhodopinDihydroxylycopeneME64859014502754-0.97793657-
DL-2-Aminooctanoicacid2-Aminocaprylic acidME64859869522-6.686406-
DL-2-Aminooctanoicacid+6.143022-Aminocaprylic acidME64859969522-6.14302-
DL-2-Aminooctanoicacid+6.8929782-Aminocaprylic acidME64860069522-6.892978-
(E)-2-Methylglutaconicacid2-Methylglutaconic acidME648343--2.541954-
(E)-2-Methylglutaconicacid+2.72886782-Methylglutaconic acidME648344--2.7288678-
(E)-2-Methylglutaconicacid+7.18608672-Methylglutaconic acidME648345--7.1860867-
Ecgonine-methylester-ME648604--6.3121686-
Ergoline-8-methanol,10-methoxy-1,6-dimethyl--ME648609--5.172648-
EthosuximideM7-ME648613--2.8850381-
FormestaneFormestaneME64861511273-6.5882998-
GlucoheptonicacidGlucoheptonic acidME64861725588-5.489075-
GluGluGlu-GluME648620--5.533334-
GlycoursodeoxycholicacidGlycoursodeoxycholic acidME64862312310288-4.769728-
HECOGENINACETATE-ME648627--1.017476-
IleSerLysIle-Ser-LysME648634--0.98745143-
INDOLE-3-CARBINOLIndole-3-carbinolME6486353712-0.78765756-
isoamylnitrite-ME648644--1.4070989-
isoamylnitrite+1.8073217-ME648645--1.8073217-
IsoquinolineN-oxide-ME648650--1.1665803-
Ketaminemetabolite(Cyclohexanone,2-(2-chlorophenyl...-ME648653--2.6625488-
KOBUSONEKobusoneME6486543440569-1.0685999-
L-4-Hydroxy-3-methoxy-a-methylphenylalanine-ME648657--2.0420208-
LeupeptinLeupeptinME648663189069-1.1844426-
LeuProLeu-ProME648664--7.8548894-
LeuPro+8.030013Leu-ProME648665--8.030013-
LeuProProLeu-Pro-ProME648666--5.6400676-
LEVULINICACID,3-BENZYLIDENYL--ME648667--1.0318167-
L-gamma-Cyano-gamma-aminobutyricacid-ME648668--7.233923-
L-gamma-Cyano-gamma-aminobutyricacid+1.2438003-ME648669--1.2438003-
L-Glutamicaciddibutylester-ME648670--6.3726034-
Lorazepamglucuronide-ME648671--5.6070933-
LysGlnIleLys-Gln-IleME648673--3.5092492-
LysHisMetLys-His-MetME648674--1.0981611-
MazindolMazindolME6486754020-2.0525434-
MetTrpGlnMet-Trp-GlnME648680--5.030081-
MYCOPHENOLICACIDMycophenolic acidME64868149849463-5.552565-
N1,N4-Diacetylsulfanilamide-ME648688--1.0877879-
N-(2-hydroxyethyl)stearamideStearoyl-EAME64868427902-1.1668111-
N2,N2-DimethylguanosineN2,N2-DimethylguanosineME64869092919-3.3803513-
N'-5Z,8Z,11Z,14Z-eicosatetraenoyl-N''-diethyl-ethy...-ME6486915283407-1.0965627-
N-AcetylcadaverineN-AcetylcadaverineME648693189087-6.259892-
NaphazolineNaphazolineME64869611079-4.134547-
N-arachidonoylD-serineN-Arachidonoyl D-serineME64869710548500-5.6135354-
N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine-ME648700--5.1699085-
N-HISTIDYL-2-AMINONAPHTHALENE(betaNA)-ME648702--1.1021628-
N-Methyl-2-pyridone-5-carboxamide(Nudifloramide)-ME648704--1.9183118-
N-methyl-Gabapentin-ME648705--1.205244-
n-methylnicotinamideN-MethylnicotinamideME64870664950-1.3033913-
n-methylnicotinamide+6.0330334N-MethylnicotinamideME64870764950-6.0330334-
N,O-Didesmethylvenlafaxine-ME648687--1.1850916-
NorcodeineNorcodeineME6487085359402-1.1208724-
NormeperidinicacidNormeperidinicacidME6487097057944-6.1153264-
N-propyl-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetrae...-ME6487105283428-1.1980872-
OLEANANOICACIDACETATE-ME648712--1.0735099-
o-Toluenesulfamide-ME648714--5.8102994-
Parasiloxanthin/7,8-Dihydrozeaxanthin7,8-DihydrozeaxanthinME64871716061229-1.0547636-
PGF2alphaisopropylesterPGF2alpha isopropyl esterME6487215283077-1.1288795-
Pinacidil+6.5333734PindacME648729--6.5333734-
Pinacidil-N-Oxide-ME648730--7.3511677-
ProArgAspPro-Arg-AspME648731--1.1219872-
ProHisPro-HisME648732--5.8276343-
Propionylglycinemethylester-ME648735--2.063841-
Propionylglycinemethylester+3.163646-ME648736--3.163646-
Propionylglycinemethylester+6.2598743-ME648737--6.2598743-
ProTyrPro-TyrME648740--1.2286-
PyrazinoicacidPyrazine-2-carboxylic ccidME64874457429767-2.1526847-
QUERCETINTETRAMETHYL(5,7,3',4')ETHER-ME648750--2.0315366-
Rimiterol-ME64875270685132-2.2859547-
S-MethylpenicillamineS-MethylpenicillamineME6487543082390-3.968599-
sn-1,2-DioctanoylglycerolDG 8:0_8:0ME648755148879-1.1093875-
stigmasta-7,22E,25-trien-3beta-olStigmasta-7,22E,25-trien-3beta-olME6487565283656-1.0525439-
SulfaquinoxalineSulfaquinoxalineME6487575338-2.791187-
TEGASERODTegaserodME648759--7.09571-
TEGASEROD+6.4934783TegaserodME648760--6.4934783-
TetrahydrofuranTetrahydrofuranME6487628028-1.2101412-
TrihydroxycoprostanoicacidTrihydroxycoprostanoic acidME648771122166-1.1373332-
TriparanolTriparanolME648773--1.6634947-
Triparanol+6.444099TriparanolME648774--6.444099-
Triparanol+6.739891TriparanolME648775--6.739891-
Triparanol+7.1791935TriparanolME648776--7.1791935-
TROMETHAMINE2-Amino-2-methylol-propane-1,3-diolME648777--5.0170226-
TROMETHAMINE+5.18561122-Amino-2-methylol-propane-1,3-diolME648778--5.1856112-
TROMETHAMINE+5.43665172-Amino-2-methylol-propane-1,3-diolME648779--5.4366517-
TROMETHAMINE+5.59246442-Amino-2-methylol-propane-1,3-diolME648780--5.5924644-
TROMETHAMINE+5.74652152-Amino-2-methylol-propane-1,3-diolME648781--5.7465215-
TROMETHAMINE+5.8277222-Amino-2-methylol-propane-1,3-diolME648782--5.827722-
TROMETHAMINE+5.99550962-Amino-2-methylol-propane-1,3-diolME648783--5.9955096-
TROMETHAMINE+6.21901232-Amino-2-methylol-propane-1,3-diolME648784--6.2190123-
TROMETHAMINE+6.65301372-Amino-2-methylol-propane-1,3-diolME648785--6.6530137-
TrpAlaIleTrp-Ala-IleME648786--1.2448509-
TrpArgGlyTrp-Arg-GlyME648787--1.198362-
TrpTyrTyrTrp-Tyr-TyrME648788--3.300751-
URSINICACID-ME648798--5.5716996-
VALERYLSALYCILATE-ME648799--1.1502308-
ValHisAsnVal-His-AsnME648800--1.0690416-
ValSerLysVal-Ser-LysME648803--1.070081-
ValSerLys+1.0849711Val-Ser-LysME648804--1.0849711-
(Z)-N-(2-hydroxyethyl)hexadec-7-enamide-ME648346--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
D-GlucoseGlucoseME6490575793C000312.7702193-
D-Glucose+2.9642036GlucoseME6490585793C000312.9642036-
ArginineArginineME6490056322C000628.3382635-
MethionineMethionineME6491736137C000733.297522-
UreaUreaME6492881176C000862.0711994-
Urea+5.482235UreaME6492891176C000865.482235-
beta-Alaninebeta-AlanineME649011239C000996.404423-
beta-Alanine+6.93935beta-AlanineME649012239C000996.93935-
UracilUracilME6492871174C001061.6182606-
D-BiotinBiotinME649055171548C001203.3401358-
LeucineLeucineME6491546106C001231.5686128-
Leucine+4.3551145LeucineME6491556106C001234.3551145-
Leucine+5.7213707LeucineME6491566106C001235.7213707-
Leucine+6.7406497LeucineME6491576106C001236.7406497-
myo-InositolMyo-inositolME649178892C001372.8289764-
AdenineAdenineME648993190C001473.5056396-
ProlineProlineME649229145742C001486.302441-
Proline+1.2899779ProlineME649230145742C001481.2899779-
NiacinamideNiacinamideME649199936C001531.6075301-
AcetoaceticacidAcetoacetic acidME64898896C001647.5117803-
ValineValineME6492976287C001835.996155-
Valine+6.60313ValineME6492986287C001836.60313-
LacticacidLactic acidME649153107689C001862.658787-
TaurineTaurineME6492541123C002455.2419195-
HypoxanthineHypoxanthineME649126790C002622.6440878-
Hypoxanthine+2.7105587HypoxanthineME649127790C002622.7105587-
HomoserineHomoserineME64912312647C002633.6562924-
AnilineAnilineME6490016115C002925.5220013-
Aniline+5.6175404AnilineME6490026115C002925.6175404-
UridineUridineME6492916029C002992.1524785-
CreatineCreatineME649042586C003006.9389777-
GlucosamineGlucosamineME649103441477C003292.558658-
Glucosamine+2.7338603GlucosamineME649104441477C003292.7338603-
3-(3-Indolyl)-2-oxopropanoicacidIndolepyruvateME648909803C003315.8040547-
IndoleacrylicacidIndoleacrylic acidME64913415030923C003315.433206-
Indoleacrylicacid+5.4790144Indoleacrylic acidME64913515030923C003315.4790144-
Indoleacrylicacid+5.505976Indoleacrylic acidME64913615030923C003315.505976-
Indoleacrylicacid+5.610031Indoleacrylic acidME64913715030923C003315.610031-
UricacidUric acidME6492901175C003663.4792967-
CytosineCytosineME649051597C003802.1584818-
Cytosine+3.4283657CytosineME649052597C003803.4283657-
Cytosine+3.9679208CytosineME649053597C003803.9679208-
Ubiquinone-ME6492854462C003991.3740152-
Ubiquinone+1.1367501-ME6492864462C003991.1367501-
IsoleucineIsoleucineME6491416306C004075.802-
PurinePurineME6492371044C004650.93584925-
Purine+0.8148545PurineME6492381044C004650.8148545-
Purine+1.0468682PurineME6492391044C004651.0468682-
QuinoneQuinoneME6492474650C004722.6441548-
BilirubinBilirubinME6490145280352C004861.1329374-
Bilirubin+3.949239BilirubinME6490155280352C004863.949239-
BiliverdinIXBiliverdinME6490165280353C005001.1864623-
BiliverdinIX+1.4045436BiliverdinME6490175280353C005001.4045436-
BiliverdinIX+1.4682751BiliverdinME6490185280353C005001.4682751-
BiliverdinIX+1.6236403BiliverdinME6490195280353C005001.6236403-
BiliverdinIX+2.0339859BiliverdinME6490205280353C005002.0339859-
BiliverdinIX+3.9496963BiliverdinME6490215280353C005003.9496963-
PyridoxaminePyridoxamineME6492421052C005341.5771261-
MethylglyoxalPyruvaldehydeME649174880C005462.5891871-
Methylglyoxal+2.6626153PyruvaldehydeME649175880C005462.6626153-
4-Aminobutyraldehyde4-AminobutyraldehydeME648935118C005554.714699-
4-Aminobutyraldehyde+5.17938144-AminobutyraldehydeME648936118C005555.1793814-
4-Aminobutyraldehyde+5.2718774-AminobutyraldehydeME648937118C005555.271877-
4-Aminobutyraldehyde+5.3828664-AminobutyraldehydeME648938118C005555.382866-
4-Aminobutyraldehyde+5.6176054-AminobutyraldehydeME648939118C005555.617605-
4-Aminobutyraldehyde+6.5100294-AminobutyraldehydeME648940118C005556.510029-
TrimethylamineTrimethylamineME6492681146C005655.747294-
p-Aminobenzoicacidp-Aminobenzoic acidME649211978C005686.6832967-
N1-AcetylspermidineN1-AcetylspermidineME649185496C006128.636954-
IndoleacetaldehydeIndoleacetaldehydeME649133800C006374.597-
DiacetylDiacetylME649060650C007417.193367-
Diacetyl+2.5974343DiacetylME649061650C007412.5974343-
Diacetyl+2.7385557DiacetylME649062650C007412.7385557-
PyridinePyridineME64924112196969C007471.2703334-
UrocanicacidUrocanic acidME649292736715C007851.672989-
Urocanicacid+2.856702Urocanic acidME649293736715C007852.856702-
CreatinineCreatinineME649043588C007912.4072523-
Creatinine+4.034313CreatinineME649044588C007914.034313-
AcetoinAcetoinME648989179C008101.0984722-
Acetoin+1.2081687AcetoinME648990179C008101.2081687-
Acetoin+1.6314733AcetoinME648991179C008101.6314733-
p-Coumaricacidcis-p-Coumaric acidME649214637542C008115.805054-
4-Pyridoxicacid4-Pyridoxic acidME6489486723C008472.7232323-
4-Pyridoxicacid+2.81160024-Pyridoxic acidME6489496723C008472.8116002-
PantothenicAcidPantothenic acidME649212988C008642.489793-
3-IndoleaceticAcidIndoleacetic acidME648923802C009541.1343659-
Indole-3-ethanolTryptophanolME64913010685C009555.038-
Indole-3-ethanol+5.1084623TryptophanolME64913110685C009555.1084623-
Indole-3-ethanol+6.418022TryptophanolME64913210685C009556.418022-
L-2-AminoadipicacidAminoadipic acidME649150469C009563.288732-
L-2-Aminoadipicacid+2.5918813Aminoadipic acidME649151469C009562.5918813-
DimethylglycineDimethylglycineME649073673C010261.7846118-
Dimethylglycine+2.050125DimethylglycineME649074673C010262.050125-
Dimethylglycine+2.8044205DimethylglycineME649075673C010262.8044205-
Dimethylglycine+4.069634DimethylglycineME649076673C010264.069634-
Dimethylglycine+6.2130203DimethylglycineME649077673C010266.2130203-
Dimethylglycine+6.4713974DimethylglycineME649078673C010266.4713974-
4-(diaminomethylideneamino)butanoicacid4-Guanidinobutanoic acidME648930500C010356.092447-
8-Amino-7-oxononanoate8-Amino-7-oxononanoic acidME64897325244029C010921.4514564-
8-Amino-7-oxononanoate+7.2947028-Amino-7-oxononanoic acidME64897425244029C010927.294702-
N(pai)-Methyl-L-histidine3-MethylhistidineME64918164969C011523.6464064-
D-1-Piperideine-2-carboxylicacidD-1-Piperideine-2-carboxylic acidME6490541194C012585.7138333-
n-HexanoicAcidCaproic acidME6491978892C015851.230315-
HippuricacidHippuric acidME649122464C015863.0041544-
pentanamidePentanamideME64921553630576C018427.511506-
PyroglutamicacidPyroglutamic acidME6492437405C018795.1699767-
Pyroglutamicacid+5.8255005Pyroglutamic acidME6492447405C018795.8255005-
Pyroglutamicacid+6.828353Pyroglutamic acidME6492457405C018796.828353-
o-Hydroxyaniline2-AminophenolME6492075801C019876.0257587-
2-Hydroxyadipicacid2-Hydroxyadipic acidME648890193530C023602.5044005-
2-Hydroxyadipicacid+2.03585962-Hydroxyadipic acidME648891193530C023602.0358596-
2-Hydroxyadipicacid+2.744192-Hydroxyadipic acidME648892193530C023602.74419-
p-Hydroxyaniline4-AminophenolME649222403C023720.84499973-
1-Methyladenosine1-MethyladenosineME64886427476C024946.059154-
EstronesulfateEstrone 3-sulfateME6490943001028C025382.0164473-
N-AcetylarylamineN-AcetylarylamineME649188904C025585.805092-
Hydroxyhydroquinone1,2,4-TrihydroxybenzeneME64912410787C028142.5737567-
Hydroxyhydroquinone+2.7379341,2,4-TrihydroxybenzeneME64912510787C028142.737934-
5-Methylthioribose5-MethylthioriboseME648957439904C030892.807837-
GuanidinosuccinicAcidGuanidinosuccinic acidME649118439918C031395.7202754-
GuanidinosuccinicAcid+5.802178Guanidinosuccinic acidME649119439918C031395.802178-
D-LeucicacidD-Leucic acidME649083439960C032641.6320212-
D-Leucicacid+1.7741078D-Leucic acidME649084439960C032641.7741078-
PhthalicacidMono-2-ethylhexylEsterMonoethylhexyl phthalic acidME64922120393C033431.0278387-
AsymmetricdimethylarginineDimethylarginineME649008123831C036268.575597-
IsopentenyladenineN6-IsopentenyladenineME64914392180C040837.1859117-
1-Methylguanine1-MethylguanineME64886570315C041523.7436695-
N,N-dimethylhistidineN,N-DimethylhistidineME649182440274C042594.697116-
2-Methyl-5-isopropylhexa-2Z,5-dienal2-Methyl-5-isopropylhexa-2Z,5-dienalME6488945280680C044351.0550998-
1-Methylguanosine1-MethylguanosineME64886696373C045453.0870566-
p-HYDROXYCINNAMALDEHYDE(E)-3-(4-Hydroxyphenyl)-2-propenalME649223641301C056085.610446-
L-UrobilinL-UrobilinME6491685280818C057931.4634181-
1,4-MethylimidazoleaceticacidMethylimidazoleacetic acidME64883375810C058287.3354774-
EctoineEctoineME649087690C062317.267914-
AcetamideAcetamideME648985178C062440.89029264-
Acetamide+1.3928151AcetamideME648986178C062441.3928151-
Acetamide+2.071302AcetamideME648987178C062442.071302-
IsoquinolineIsoquinolineME64914457417613C063231.1286854-
TerephthalicacidTerephthalic acidME6492577489C063371.0161121-
HARMINEHarmineME6491205280953C065381.7638779-
epsilon-CaprolactamEpsilon-caprolactamME6490887768C065931.40922-
epsilon-Caprolactam+6.1013503Epsilon-caprolactamME6490897768C065936.1013503-
epsilon-Caprolactam+6.236251Epsilon-caprolactamME6490907768C065936.236251-
2-Oxo-4E-hexenoicacid2-Oxo-4E-hexenoic acidME6489005280996C067612.0363421-
DiethanolamineDiethanolamineME6490638113C067725.2370005-
Diethanolamine+5.527126DiethanolamineME6490648113C067725.527126-
Diethanolamine+5.649868DiethanolamineME6490658113C067725.649868-
Diethanolamine+5.8253593DiethanolamineME6490668113C067725.8253593-
Diethanolamine+6.332912DiethanolamineME6490678113C067726.332912-
Diethanolamine+6.525427DiethanolamineME6490688113C067726.525427-
Diethanolamine+6.6559505DiethanolamineME6490698113C067726.6559505-
AmilorideAmilorideME64899824906311C068211.511171-
ChlorambucilChlorambucilME6490372708C069002.0512083-
FexofenadineFexofenadineME64909716417045C069995.351806-
GabapentinGabapentinME6490993446C070187.0416536-
IsoniazidIsoniazidME6491423767C070541.2840452-
NadololNadololME64919039147C072496.140817-
NevirapineNevirapineME6491954463C072631.500935-
PergolidePergolideME64921647811C074251.0905815-
TheobromineTheobromineME6492595429C074801.3522629-
Theobromine+1.4370109TheobromineME6492605429C074801.4370109-
CaffeineCaffeineME6490302519C074811.2804737-
CarbarylCarbarylME6490336129C074911.3630971-
Phenylethylmalonamide(PEMA)PhenylethylmalonamideME64921923611C074992.8969805-
VigabatrinVigabatrinME6493015665C075005.8849573-
Vigabatrin+6.2900124VigabatrinME6493025665C075006.2900124-
EthosuximideEthosuximideME6490953291C075054.786851-
PropofolPropofolME6492344943C075231.0510482-
SalicyluricacidSalicyluric acidME64924910253C075882.1221669-
PhenacetinePhenacetinME6492184754C075915.9942465-
MefloquineMefloquineME64917240692C076335.7998233-
NetilmicinNetilmicinME649194441306C076574.1313305-
AzatadineAzatadineME64900919861C077741.1289248-
carisoprodolCarisoprodolME6490342576C079279.393912-
BuprenorphineBuprenorphineME649025644073C080076.5938244-
Buprenorphine+6.5073805BuprenorphineME649026644073C080076.5073805-
ErythromycinErythromycinME6490928233C080316.4870644-
campesta-5,22E-dien-3beta-ol24-epi-BrassicasterolME6490315283660C088131.0656513-
OphiobolinAOphiobolin AME6492095281387C091455.376852-
ARECOLINEArecolineME6490042230C101291.4790455-
ISOSAFROLEIsosafroleME649146637796C104721.0673951-
ISOSAFROLE+1.0978807IsosafroleME649147637796C104721.0978807-
EcgonineEcgonineME649085443003C108586.5745387-
2-Pyrrolidinone2-PyrrolidinoneME64890112025C111181.5879394-
2-Pyrrolidinone+2.06972862-PyrrolidinoneME64890212025C111182.0697286-
2-Pyrrolidinone+2.83197862-PyrrolidinoneME64890312025C111182.8319786-
2-Pyrrolidinone+3.29703282-PyrrolidinoneME64890412025C111183.2970328-
2-Pyrrolidinone+3.7865962-PyrrolidinoneME64890512025C111183.786596-
dimethylsulfoxideDimethyl sulfoxideME649079679C111431.8462195-
ANISOMYCINAnisomycinME649003253602C112816.507025-
NalorphineNalorphineME6491915284595C117871.0984021-
TiamulinTiamulinME649261656958C120656.4403963-
Tiamulin+6.5371113TiamulinME649262656958C120656.5371113-
Glutaral(Glutaraldehyde)GlutaralME6491063485C125181.1461207-
Glutaral(Glutaraldehyde)+6.687109GlutaralME6491073485C125186.687109-
TranexamicacidTranexamic acidME649263-C125354.7986984-
Tranexamicacid+1.6364517Tranexamic acidME649264-C125351.6364517-
Tranexamicacid+6.7028675Tranexamic acidME649265-C125356.7028675-
EstradiolvalerateEstradiol valerateME64909313791C128595.079062-
5-NITRO-2-PHENYLPROPYLAMINOBENZOICACID[NPPB]NPPBME6489584549C137051.1544144-
5-NITRO-2-PHENYLPROPYLAMINOBENZOICACID[NPPB]+1.813...NPPBME6489594549C137051.8134243-
5-NITRO-2-PHENYLPROPYLAMINOBENZOICACID[NPPB]+2.088...NPPBME6489604549C137052.088407-
PinacidilPindacME64922455329C137291.3926458-
9-chloro-10-hydroxy-hexadecanoicacid9-Chloro-10-hydroxyhexadecanoic acidME648979656826C139491.2078001-
9-chloro-10-hydroxy-hexadecanoicacid+1.40757569-Chloro-10-hydroxyhexadecanoic acidME648980656826C139491.4075756-
PROPOXURPropoxurME6492354944C143341.3579435-
(+/-)14,15-EpETrE14,15-EpETrEME6488075283205C147711.1014147-
PhenylmethylmethylketonePhenylacetoneME6492207678C155121.1021867-
TraumaticacidTraumatic acidME6492665283028C163081.0818081-
1-Methyluricacid1-Methyluric acidME64886969726C163592.2867913-
N-(2-hydroxyethyl)palmitamidePalmitoyl-EAME6491794671C165121.1796081-
ACECLIDINEAceclidineME6489841979D027501.437087-
10,12,15-octadecatrienoicacid10,12,15-Octadecatrienoic acidME6488345282824-1.0556668-
(10E)-19-fluorovitaminD3/(10E)-19-fluorocholecalci...-ME6488089547410-1.1113684-
10-hydroxy-2E,8E-Decadiene-4,6-diynoicacid-ME648835--1.1528398-
10-hydroxy-2E,8E-Decadiene-4,6-diynoicacid+1.20595...-ME648836--1.2059581-
1-(11E-octadecenoyl)-rac-glycerolMG 18:1ME6488235319879-1.1173187-
11-deoxy-PGE211-Deoxy-PGE2ME64883753394165-1.1569245-
12-amino-dodecanoicacid12-Aminododecanoic acidME6488386102805-1.2085509-
12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acidME648839154474-0.8925333-
12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid+1.006...12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acidME648840154474-1.0063637-
12beta-Hydroxy-3-oxo-5beta-cholan-24-oicAcid+1.175...12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acidME648841154474-1.175578-
1,2-di-(9Z-hexadecenoyl)-3-(9Z,12Z-heptadecadienoy...TG 17:2_18:1_18:1ME6488309544003-5.918354-
1,2-Didecanoyl-glycerol(10:0)-ME648831--1.0704348-
12-Ketodeoxycholicacid12-Ketolithocholic acidME6488423080612-1.0903387-
12-oxo-9-octadecynoicacid12-Oxo-9-octadecynoic acidME648843349300-1.066978-
1-(2-Pyrimidyl)piperazine1-(2-Pyrimidyl)piperazineME648824--4.815694-
1-(2-Pyrimidyl)piperazine+5.27601431-(2-Pyrimidyl)piperazineME648825--5.2760143-
12Z,15Z-octadecadienoicacid12Z,15Z-Octadecadienoic acidME6488445312453-1.0553014-
1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE[DPCPX]-ME648832--5.410817-
13S-hydroxy-9E,11Z-octadecadienoicacid-ME648845--1.0632938-
14-hydroxy-12-tetradecenoicacid14-Hydroxy-12-tetradecenoic acidME64884671334318-1.0735054-
14-methyl-1-hexadecanol14-Methyl-1-hexadecanolME6488475283264-6.6018653-
16-hydroperoxy-9Z,12,14E-octadecatrienoicacid16-HpOTrEME6488485282867-1.1254731-
1-(8-[3]-ladderane-octanoyl)-2-(8-[3]-ladderane-oc...-ME64882624779540-4.3624473-
1-(9Z,12Z-heptadecadienoyl)-2-(5Z,8Z,11Z,14Z,17Z-e...-ME6488279543777-1.0735849-
1-(9Z,12Z-octadecadienoyl)-rac-glycerolMG 18:2ME6488285283469-1.0918388-
1-(9Z-hexadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn...DG 16:1_17:2ME6488299543687-1.0555121-
1alpha,18-dihydroxyvitaminD_3/1alpha,18-dihydroxyc...-ME6488495283733-1.0927311-
1alpha,25-dihydroxy-11beta-phenylvitaminD3/1alpha,...-ME6488509547633-1.1471081-
1alpha,25-dihydroxy-22-oxavitaminD33-hemiglutarate...-ME6488519547596-6.1873183-
1alpha,25-dihydroxy-24-oxovitaminD_3/1alpha,25-dih...1alpha,25-Dihydroxy-24-oxovitamin D3ME6488525283703-1.1451617-
1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy)vitami...-ME6488539547631-1.0716765-
1alpha,25-dihydroxy-3-deoxy-3-thiavitaminD3/1alpha...-ME6488549547300-1.1358331-
1alpha-hydroxy-18-[m-(1-hydroxy-1-ethylpropyl)-ben...-ME6488559547685-1.1388863-
1beta,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin...-ME6488569547582-1.0867635-
1-heneicosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahex...-ME6488575283494-5.0013165-
1-heptadecanoyl,2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)...-ME6488585283493-5.0849004-
1-hexadecanoyl-sn-glycerolMG 16:0/0:0/0:0ME6488593084463-1.0808929-
1-Hexadecyl-2-arachidonoyl-glycerolPC O-16:0/20:4ME64886016759358-4.4339747-
1-Hexadecylamine1-HexadecylamineME6488618926-2.645276-
1-Hexadecylamine+3.65421411-HexadecylamineME6488628926-3.6542141-
1-HydroxyvitaminD33-D-glucopyranoside1-Hydroxyvitamin D3 3-D-glucopyranosideME64886324779645-6.404495-
1-Methylinosine1-MethylinosineME64886765095-2.4217954-
1-Methylpiperazine1-MethylpiperazineME64886811170923-3.4210293-
1-O-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-doco...-ME6488705283497-4.384012-
1-octadecanoyl-rac-glycerolMG 18:0ME648871--1.0704623-
1-Phenyl-2-(diethylamino)-1-propanol-ME648872--1.1024413-
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoicacid(1S,2S)-3-Oxo-2-pentyl-cyclopentanebutanoic acidME648809--1.0772803-
20-oxo-heneicosanoicacid20-Oxoheneicosanoic acidME6488755312924-1.0688146-
(20R)-1alpha,25-dihydroxy-20-phenyl-16,17-didehydr...-ME6488109547680-1.1244284-
(22E,24E)-1alpha,25-dihydroxy-26,27-diethyl-22,23,...-ME6488119547617-1.1324631-
(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24...-ME6488129547559-1.147525-
(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,24...-ME6488139547559-1.1406572-
(23R)-1alpha,23,25-trihydroxy-24-oxovitaminD3/(23R...-ME6488149547405-1.1769531-
(23R,25R)-1alpha,25-dihydroxyvitaminD326,23-lacton...-ME6488159547368-5.698626-
2,4-octadienal(E,E)-2,4-OctadienalME6488735283329-1.063317-
(24S)-1alpha,24-dihydroxy-22-oxa-20-epivitaminD3/(...-ME6488169547314-1.0748647-
(24S)-1alpha,24-dihydroxy-22-oxavitaminD3/(24S)-1a...-ME648817--0.92606527-
2,5-decadienoicacid2,5-Decadienoic acidME6488745312353-1.0819322-
25-hydroxy-26,27-dimethylvitaminD3/25-hydroxy-26,2...25-Hydroxy-26,27-dimethylvitamin D3ME6488779547523-1.0220449-
25-Hydroxy[26,27-methyl]vitaminD33beta-(1,2-epoxyp...25-Hydroxy[26,27-methyl]vitamin D3 3beta-(1,2-epoxypropyl)etherME64887624779631-1.0998793-
2-Amino-2-methyl-1-propanol-ME648878--1.5630761-
2-Amino-2-methyl-1-propanol+4.6926875-ME648879--4.6926875-
2-Amino-2-methyl-1-propanol+5.1998544-ME648880--5.1998544-
2-Amino-2-methyl-1-propanol+5.3564744-ME648881--5.3564744-
2-Amino-2-methyl-1-propanol+5.645574-ME648882--5.645574-
2-Amino-3-methyl-1-butanol-ME648883--5.751033-
2-Amino-3-methyl-1-butanol+6.472044-ME648884--6.472044-
2-Aminopropanol2-AminopropanolME648885--1.7960457-
2-Aminopropanol+6.32861472-AminopropanolME648886--6.3286147-
2-decylenicacid2-Decenoic acidME6488875282724-1.0459135-
2-docosanamidoethanesulfonicacid-ME648888--5.293774-
2-Ethylisonicotinicacid2-EthylisonicotinicacidME64888910125075-0.7490423-
2-Hydroxyiminodibenzyl2-HydroxyiminodibenzylME6488936427991-2.4213085-
2-Methylbutyrylglycine2-MethylbutyrylglycineME648895193872-1.8581738-
2-Methylbutyrylglycine+2.07748222-MethylbutyrylglycineME648896193872-2.0774822-
2-Methylbutyrylglycine+3.19586132-MethylbutyrylglycineME648897193872-3.1958613-
2-Methylbutyrylglycine+6.55587772-MethylbutyrylglycineME648898193872-6.5558777-
2-Octenedioicacid2-Octenedioic acidME648899225490-6.7032104-
2R-aminoheptanoicacid2R-Aminoheptanoic acidME648906--7.193232-
2R-aminoheptanoicacid+6.3524422R-Aminoheptanoic acidME648907--6.352442-
2-tridecene-4,7-diynal2-Tridecene-4,7-diynalME6489085283365-2.1115332-
3,3,45-Tetrahydroxystilbene-ME648910--1.6182361-
3,3,45-Tetrahydroxystilbene+3.5932326-ME648911--3.5932326-
3,4,5-Trimethoxycinnamicacid3,4,5-Trimethoxycinnamic acidME648912735755-1.5375124-
3,4-Dihydrospirilloxanthin3,4-DihydrospirilloxanthinME64891316061284-1.0482203-
3,6,8-dodecatrien-1-ol3,6,8-Dodecatrien-1-olME6489145283307-1.040966-
3,6-octadecadiynoicacid3,6-Octadecadiynoic acidME6489155312645-1.0777537-
3alpha,12alpha,25-trihydroxy-5beta-cholestan-7-one3alpha,12alpha,25-Trihydroxy-5beta-cholestan-7-oneME6489165284204-1.073195-
3-Amino-2-piperidone3-Amino-2-piperidoneME6489175200225-5.827565-
3-Aminoquinoline3-AminoquinolineME64891811375-1.6264418-
3-DeoxyvitaminD33-Deoxyvitamin D3ME64891924779628-0.9180716-
3-dodecynoicacid3-Dodecynoic acidME6489205312606-1.0525545-
3E,13Z-octadecadien-1-ol3E,13Z-Octadecadien-1-olME6489215283297-1.070258-
3E,5E-tridecadienoicacid3E,5E-Tridecadienoic acidME6489225312396-1.1855154-
3-Indolepropionicacid3-Indolepropionic acidME6489243744-1.1146102-
(3-Methoxy-4-hydroxyphenyl)ethyleneglycolsulfate3-Methoxy-4-hydroxyphenylethyleneglycol sulfateME648818--5.5069423-
3'-Methoxy-E,E-dienoestrol-ME648925--2.1195443-
3-NitrotyrosineNitrotyrosineME648926235719-2.153043-
3-oxo-4-pentenoicacid3-Oxo-4-pentenoic acidME648927--2.561609-
3R-hydroxy-5Z-dodecenoicacid3R-Hydroxy-5Z-dodecenoic acidME6489285312807-1.0842729-
3-tert-butyl-3-butenoicacid3-tert-Butyl-3-butenoic acidME6489295282665-1.0832257-
4,6-dioxoheptanoicacidSuccinylacetoneME6489315312-6.9250965-
4,7,10,13,16-docosapentaenoicacid4,7,10,13,16-Docosapentaenoic acidME648932--0.8921706-
4,7,10,13-hexadecatetraenoicacid4,7,10,13-Hexadecatetraenoic acidME6489339543611-1.1237208-
4,8,12,15,19,21-tetracosahexaenoicacid4,8,12,15,19,21-Tetracosahexaenoic acidME6489345282851-1.1945221-
4-dodecynoicacid4-Dodecynoic acidME6489415312607-1.1956495-
4-Hydroxybenzylcyanide4-HydroxybenzeneacetonitrileME648942--0.7902259-
4-Hydroxybenzylcyanide+6.599524-HydroxybenzeneacetonitrileME648943--6.59952-
4-Hydroxybenzylcyanide+6.6094664-HydroxybenzeneacetonitrileME648944--6.609466-
4-Hydroxypyridine4-PyridoneME648945--0.8238916-
4-Hydroxypyridine+1.3056174-PyridoneME648946--1.305617-
4-Hydroxypyridine+3.0569154-PyridoneME648947--3.056915-
4-undecynoicacid4-Undecynoic acidME6489505312731-1.2068238-
5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylh...5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylhydantoinME648951152954-5.1698422-
5-Acetyl-4-methylthiazole5-Acetyl-4-methylthiazoleME648955162292-1.5092238-
5-Ethyl-5-(1-methyl-3-carboxypropyl)barbituricacid-ME648956--3.0417173-
5-(hydroxymethyl)-2-FurancarboxylicacidSumiki's acidME64895280642-5.270854-
5-(hydroxymethyl)-2-Furancarboxylicacid+5.6119556Sumiki's acidME64895380642-5.6119556-
5-(hydroxymethyl)-2-Furancarboxylicacid+5.7976537Sumiki's acidME64895480642-5.7976537-
5-oxo-7-octenoicacid5-Oxo-7-octenoic acidME6489615312943-1.2262174-
5Z,8Z-tetradecadienoicacid5,8-Tetradecadienoic acidME6489625312409-1.0644196-
6-[3]-ladderane-1-hexanol6-[3]-Ladderane-1-hexanolME64896510244470-1.0599346-
6,8,10,12-pentadecatetraenal6,8,10,12-PentadecatetraenalME6489635283373-8.132538-
6,9,12-hexadecatrienoicacid6,9,12-hexadecatrienoic acidME6489645282811-1.0639892-
6alpha-Hydroxycastasterone6alpha-HydroxycastasteroneME64896615542699-1.0590609-
6alpha-Hydroxycastasterone+1.09183736alpha-HydroxycastasteroneME64896715542699-1.0918373-
6-Formylindolo[3,2-B]carbazole6-Formylindolo[3,2-B]carbazoleME6489681863-5.4170127-
6-methyltetrahydropterin6-MethyltetrahydropterinME6489693124-2.0724773-
7,12-Dioxo-5beta-cholan-24-oicAcid7,12-Dioxo-5beta-cholan-24-oic acidME6489705283916-1.0698233-
7,8-dihydroxystearicacid7,8-Dihydroxy stearic acidME6489715282928-1.0591278-
7-Aminoclonazepam7-AminoclonazepamME648972188298-2.0522072-
8-Hydroxypromazine-ME648975--3.0157893-
8-methoxy-13-hydroxy-9,11-octadecadienoicacid8-Methoxy-13-hydroxy-9,11-octadecadienoic acidME6489765283022-1.1081955-
8R-hydroxy-9Z-octadecenoicacid-ME648977--1.1003395-
9-amino-nonanoicacid9-Aminononanoic acidME648978136877-4.4826794-
9-hydroxy-12-oxo-10-octadecenoicacid9-Hydroxy-12-oxo-10-octadecenoic acidME6489815282968-1.1443454-
9-lauroleicacid9-Dodecenoic acidME6489825282733-1.0400001-
9R-hydroxy-10E-octadecenoicacid9R-HOME(10E)ME6489835312845-1.05346-
AcipimoxAcipimoxME64899239880-2.1532722-
AGELASINE-ME648994--5.416588-
AlaLeuAla-LeuME648995259583-7.0862947-
AlaSerTrpAla-Ser-TrpME648996--2.7178218-
alpha-Hydroxymetoprololalpha-HydroxymetoprololME648997114962-6.351831-
Anandamide(20:2,n-6)Eicosadienoyl-EAME6489995283444-1.1215-
ANCITABINEAncitabineME64900025051-3.376438-
AsnAlaAsnAsn-Ala-AsnME649006--1.1902683-
AsnProLysAsn-Pro-LysME649007--5.9758644-
BenserazideBenserazideME6490102327-3.4307697-
beta-vinylacrylicacidbeta-Vinyl acrylic acidME649013642034-2.6169531-
Bis(2-hydroxypropyl)amine-ME649022--4.8587575-
Bis(2-hydroxypropyl)amine+5.481559-ME649023--5.481559-
Bis(2-hydroxypropyl)amine+5.6003766-ME649024--5.6003766-
B-ureidoisobutyricacid-ME649027--2.8427072-
C17SphinganineC17 SphinganineME6490283247037-4.0602555-
C20-OHSulfatide-ME649029--5.0791574-
CapryloylglycineCapryloylglycineME64903284290-2.2937582-
CARYLOPHYLLENEOXIDE-ME649035--1.0647498-
cefamandolenafate-ME649036--2.0391972-
Chloramphenicolalcohol-ME649038--2.8678248-
Chloramphenicolalcohol+3.2187703-ME649039--3.2187703-
ciclopiroxCiclopiroxME6490402749-1.5472832-
cis-11-Hexadecenalcis-11-HexadecenalME64904162073-1.0808717-
cyclandelateCyclandelateME6490452893-10.888737-
cyclohexylammoniumCyclohexylamineME649046--4.802736-
cyclohexylammonium+2.7358363CyclohexylamineME649047--2.7358363-
cyclohexylammonium+5.197659CyclohexylamineME649048--5.197659-
CysAsnThrCys-Asn-ThrME649049--5.427595-
CysIleHisCys-Ile-HisME649050--2.0444787-
deschlorobenzoylIndomethacin-ME649056--2.6107166-
D-Homogesterone-ME649059--6.4283266-
DIHYDROFISSINOLIDE-ME649070--5.423968-
DIHYDRO-OBLIQUIN-ME649071--1.7541665-
Dihydroxylycopene/OH-RhodopinDihydroxylycopeneME64907214502754-0.97793657-
DL-2-Aminooctanoicacid2-Aminocaprylic acidME64908069522-6.686406-
DL-2-Aminooctanoicacid+6.143022-Aminocaprylic acidME64908169522-6.14302-
DL-2-Aminooctanoicacid+6.8929782-Aminocaprylic acidME64908269522-6.892978-
(E)-2-Methylglutaconicacid2-Methylglutaconic acidME648819--2.541954-
(E)-2-Methylglutaconicacid+2.72886782-Methylglutaconic acidME648820--2.7288678-
(E)-2-Methylglutaconicacid+7.18608672-Methylglutaconic acidME648821--7.1860867-
Ecgonine-methylester-ME649086--6.3121686-
Ergoline-8-methanol,10-methoxy-1,6-dimethyl--ME649091--5.172648-
EthosuximideM7-ME649096--2.8850381-
FormestaneFormestaneME64909811273-6.5882998-
GlcAbeta-Cer(d18:1/18:0)GlcAbeta-Cer 18:1;O2/18:0ME6491005771776-5.0597196-
Glc-GP(18:0/20:4(5Z,8Z,11Z,14Z))-ME6491019776846-4.3539104-
GlucoheptonicacidGlucoheptonic acidME64910225588-5.489075-
GluGluGlu-GluME649105--5.533334-
GlycoursodeoxycholicacidGlycoursodeoxycholic acidME64910812310288-4.769728-
GPA(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PA 21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)*ME649109--5.0646663-
GPEtn(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PE 16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)*ME649110--4.4431777-
GPEtn(18:0/18:3(9Z,12Z,15Z))[U]PE 18:0/18:3(9Z,12Z,15Z)*ME649111--4.496215-
GPEtn(18:0/20:4(5Z,8Z,11Z,14Z))[U]PE 18:0/20:4(5Z,8Z,11Z,14Z)*ME649112--4.4355593-
GPEtn(18:1(11Z)/18:1(9Z))[U]PE 18:1(11Z)/18:1(9Z)ME649113--1.801143-
GPEtn(18:1(11Z)/18:1(9Z))[U]+2.416716PE 18:1(11Z)/18:1(9Z)ME649114--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)*ME649115--5.3167524-
GPEtnNMe(18:2(9Z,12Z)/18:2(9Z,12Z))[U]-ME649116--5.1480885-
GPSer(16:0/18:1(11Z))PS 16:0/18:1(11Z)ME649117--5.38183-
HECOGENINACETATE-ME649121--1.017476-
IleSerLysIle-Ser-LysME649128--0.98745143-
INDOLE-3-CARBINOLIndole-3-carbinolME6491293712-0.78765756-
Ins-1-P-Cer(d18:1/22:0)IPC 18:1;O2/22:0ME6491389547204-5.0241036-
isoamylnitrite-ME649139--1.4070989-
isoamylnitrite+1.8073217-ME649140--1.8073217-
IsoquinolineN-oxide-ME649145--1.1665803-
Ketaminemetabolite(Cyclohexanone,2-(2-chlorophenyl...-ME649148--2.6625488-
KOBUSONEKobusoneME6491493440569-1.0685999-
L-4-Hydroxy-3-methoxy-a-methylphenylalanine-ME649152--2.0420208-
LeupeptinLeupeptinME649158189069-1.1844426-
LeuProLeu-ProME649159--7.8548894-
LeuPro+8.030013Leu-ProME649160--8.030013-
LeuProProLeu-Pro-ProME649161--5.6400676-
LEVULINICACID,3-BENZYLIDENYL--ME649162--1.0318167-
L-gamma-Cyano-gamma-aminobutyricacid-ME649163--7.233923-
L-gamma-Cyano-gamma-aminobutyricacid+1.2438003-ME649164--1.2438003-
L-Glutamicaciddibutylester-ME649165--6.3726034-
Lorazepamglucuronide-ME649166--5.6070933-
Loroxanthinester/LoroxanthindodecenoateLoroxanthin dodecenoateME64916716061272-5.119093-
LysGlnIleLys-Gln-IleME649169--3.5092492-
LysHisMetLys-His-MetME649170--1.0981611-
MazindolMazindolME6491714020-2.0525434-
MetTrpGlnMet-Trp-GlnME649176--5.030081-
MYCOPHENOLICACIDMycophenolic acidME64917749849463-5.552565-
N1,N4-Diacetylsulfanilamide-ME649184--1.0877879-
N-(2-hydroxyethyl)stearamideStearoyl-EAME64918027902-1.1668111-
N2,N2-DimethylguanosineN2,N2-DimethylguanosineME64918692919-3.3803513-
N'-5Z,8Z,11Z,14Z-eicosatetraenoyl-N''-diethyl-ethy...-ME6491875283407-1.0965627-
N-AcetylcadaverineN-AcetylcadaverineME649189189087-6.259892-
NaphazolineNaphazolineME64919211079-4.134547-
N-arachidonoylD-serineN-Arachidonoyl D-serineME64919310548500-5.6135354-
N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine-ME649196--5.1699085-
N-HISTIDYL-2-AMINONAPHTHALENE(betaNA)-ME649198--1.1021628-
N-Methyl-2-pyridone-5-carboxamide(Nudifloramide)-ME649200--1.9183118-
N-methyl-Gabapentin-ME649201--1.205244-
n-methylnicotinamideN-MethylnicotinamideME64920264950-1.3033913-
n-methylnicotinamide+6.0330334N-MethylnicotinamideME64920364950-6.0330334-
N,O-Didesmethylvenlafaxine-ME649183--1.1850916-
NorcodeineNorcodeineME6492045359402-1.1208724-
NormeperidinicacidNormeperidinicacidME6492057057944-6.1153264-
N-propyl-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetrae...-ME6492065283428-1.1980872-
OLEANANOICACIDACETATE-ME649208--1.0735099-
o-Toluenesulfamide-ME649210--5.8102994-
Parasiloxanthin/7,8-Dihydrozeaxanthin7,8-DihydrozeaxanthinME64921316061229-1.0547636-
PGF2alphaisopropylesterPGF2alpha isopropyl esterME6492175283077-1.1288795-
Pinacidil+6.5333734PindacME649225--6.5333734-
Pinacidil-N-Oxide-ME649226--7.3511677-
ProArgAspPro-Arg-AspME649227--1.1219872-
ProHisPro-HisME649228--5.8276343-
Propionylglycinemethylester-ME649231--2.063841-
Propionylglycinemethylester+3.163646-ME649232--3.163646-
Propionylglycinemethylester+6.2598743-ME649233--6.2598743-
ProTyrPro-TyrME649236--1.2286-
PyrazinoicacidPyrazine-2-carboxylic ccidME64924057429767-2.1526847-
QUERCETINTETRAMETHYL(5,7,3',4')ETHER-ME649246--2.0315366-
Rimiterol-ME64924870685132-2.2859547-
S-MethylpenicillamineS-MethylpenicillamineME6492503082390-3.968599-
sn-1,2-DioctanoylglycerolDG 8:0_8:0ME649251148879-1.1093875-
stigmasta-7,22E,25-trien-3beta-olStigmasta-7,22E,25-trien-3beta-olME6492525283656-1.0525439-
SulfaquinoxalineSulfaquinoxalineME6492535338-2.791187-
TEGASERODTegaserodME649255--7.09571-
TEGASEROD+6.4934783TegaserodME649256--6.4934783-
TetrahydrofuranTetrahydrofuranME6492588028-1.2101412-
TrihydroxycoprostanoicacidTrihydroxycoprostanoic acidME649267122166-1.1373332-
TriparanolTriparanolME649269--1.6634947-
Triparanol+6.444099TriparanolME649270--6.444099-
Triparanol+6.739891TriparanolME649271--6.739891-
Triparanol+7.1791935TriparanolME649272--7.1791935-
TROMETHAMINE2-Amino-2-methylol-propane-1,3-diolME649273--5.0170226-
TROMETHAMINE+5.18561122-Amino-2-methylol-propane-1,3-diolME649274--5.1856112-
TROMETHAMINE+5.43665172-Amino-2-methylol-propane-1,3-diolME649275--5.4366517-
TROMETHAMINE+5.59246442-Amino-2-methylol-propane-1,3-diolME649276--5.5924644-
TROMETHAMINE+5.74652152-Amino-2-methylol-propane-1,3-diolME649277--5.7465215-
TROMETHAMINE+5.8277222-Amino-2-methylol-propane-1,3-diolME649278--5.827722-
TROMETHAMINE+5.99550962-Amino-2-methylol-propane-1,3-diolME649279--5.9955096-
TROMETHAMINE+6.21901232-Amino-2-methylol-propane-1,3-diolME649280--6.2190123-
TROMETHAMINE+6.65301372-Amino-2-methylol-propane-1,3-diolME649281--6.6530137-
TrpAlaIleTrp-Ala-IleME649282--1.2448509-
TrpArgGlyTrp-Arg-GlyME649283--1.198362-
TrpTyrTyrTrp-Tyr-TyrME649284--3.300751-
URSINICACID-ME649294--5.5716996-
VALERYLSALYCILATE-ME649295--1.1502308-
ValHisAsnVal-His-AsnME649296--1.0690416-
ValSerLysVal-Ser-LysME649299--1.070081-
ValSerLys+1.0849711Val-Ser-LysME649300--1.0849711-
(Z)-N-(2-hydroxyethyl)hexadec-7-enamide-ME648822--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
PyruvicacidPyruvic acidME6496051060C000220.961676-
Pyruvicacid-1.0565577Pyruvic acidME6496061060C000221.0565577-
Pyruvicacid-1.1454303Pyruvic acidME6496071060C000221.1454303-
Pyruvicacid-1.2166147Pyruvic acidME6496081060C000221.2166147-
Pyruvicacid-1.2594115Pyruvic acidME6496091060C000221.2594115-
Pyruvicacid-2.9096313Pyruvic acidME6496101060C000222.9096313-
2-KetoglutaricAcid2-Oxoglutaric acidME64934951C000261.0743386-
D-GlucoseGlucoseME6494425793C000310.93794405-
OxalaceticacidOxaloacetic acidME649563970C000361.2510328-
GlycineGlycineME649495750C000371.2074456-
GlyoxylicacidGlyoxylic acidME649501760C000481.0332499-
Glyoxylicacid-1.0549864Glyoxylic acidME649502760C000481.0549864-
Glyoxylicacid-1.2737006Glyoxylic acidME649503760C000481.2737006-
ArginineArginineME6494076322C000620.8603773-
MethionineMethionineME6495386137C000731.2806439-
DL-OrnithineOrnithineME6494596262C000770.8232542-
TryptophanTryptophanME6496306305C000783.6469781-
TyrosineTyrosineME6496316057C000821.7064115-
Tyrosine-1.7685826TyrosineME6496326057C000821.7685826-
PyrocatecholPyrocatecholME649598289C000903.558423-
Pyrocatechol-4.419533PyrocatecholME649599289C000904.419533-
beta-Alaninebeta-AlanineME649414239C000990.95029163-
beta-Alanine-2.075091beta-AlanineME649415239C000992.075091-
FumaricacidFumaric acidME649480444972C001221.0417916-
LeucineLeucineME6495346106C001232.2741127-
HistidineHistidineME6495106274C001350.84055555-
PhenolPhenolME649580996C001463.8537607-
Phenol-5.4386764PhenolME649581996C001465.4386764-
ProlineProlineME649590145742C001480.9685291-
GlycolicacidGlycolic acidME649497757C001600.91417617-
AcetoaceticacidAcetoacetic acidME64939196C001641.1075032-
Dihydroxyacetone(glycerone)DihydroxyacetoneME649452670C001840.899841-
Dihydroxyacetone(glycerone)-1.278433DihydroxyacetoneME649453670C001841.278433-
Dihydroxyacetone(glycerone)-1.3661408DihydroxyacetoneME649454670C001841.3661408-
LactateLactic acidME649531107689C001861.4277393-
2,3-Dihydroxybenzoicacid2-Pyrocatechuic acidME64933419C001964.41902-
b-GlucoseGlucoseME64941664689C002213.676065-
GluconicacidGluconic acidME64948710690C002570.8753774-
GlycericacidGlyceric acidME649494439194C002580.95171994-
GlycolaldehydeGlycolaldehydeME649496756C002660.89645976-
edetateEdetic acidME6494626049C002840.8124117-
edetate-0.93380904Edetic acidME6494636049C002840.93380904-
edetate-1.1820154Edetic acidME6494646049C002841.1820154-
UridineUridineME6496376029C002991.8731611-
Uridine-1.910261UridineME6496386029C002991.910261-
CreatineCreatineME649431586C003000.9492899-
CitrullineCitrullineME6494289750C003270.8946321-
UricacidUric acidME6496351175C003661.266811-
Uricacid-1.3627466Uric acidME6496361175C003661.3627466-
HistamineHistamineME649509774C003880.8400891-
MannitolMannitolME6495376251C003920.8439635-
Ubiquinone-ME6496344462C003999.566922-
IsoleucineIsoleucineME6495206306C004072.0593977-
Isoleucine-2.0780413IsoleucineME6495216306C004072.0780413-
LactaldehydeLactaldehydeME649529439231C004241.9368728-
Lactaldehyde-2.5228448LactaldehydeME649530439231C004242.5228448-
DehydroascorbicacidL-Dehydroascorbic acidME649438210328C004251.0200858-
Dehydroascorbicacid-1.251309L-Dehydroascorbic acidME649439210328C004251.251309-
Dehydroascorbicacid-1.285603L-Dehydroascorbic acidME649440210328C004251.285603-
PGH2PGH2ME649575445049C0042714.133853-
IndoleIndoleME649512798C004633.6472793-
PurinePurineME6495961044C004650.8055338-
Purine-1.1716841PurineME6495971044C004651.1716841-
BilirubinBilirubinME6494175280352C004867.8687897-
Bilirubin-14.711075BilirubinME6494185280352C0048614.711075-
L-arabitolL-ArabitolME64953294154C005322.286537-
TestosteronesulfateTestosterone sulfateME6496226013C005357.019972-
MethylglyoxalPyruvaldehydeME649543880C005460.90282834-
Methylglyoxal-1.0418581PyruvaldehydeME649544880C005461.0418581-
Methylglyoxal-1.2775441PyruvaldehydeME649545880C005461.2775441-
BenzylalcoholBenzyl alcoholME649413244C005564.8029284-
3-Methyl-2-oxovalericacid3-Methyl-2-oxovaleric acidME64936047C006713.6740103-
3-Methyl-2-oxovalericacid-3.8899693-Methyl-2-oxovaleric acidME64936147C006713.889969-
DiacetylDiacetylME649444650C007411.0195959-
Diacetyl-1.259489DiacetylME649445650C007411.259489-
Diacetyl-1.5030674DiacetylME649446650C007411.5030674-
AcetoinAcetoinME649392179C008103.1637812-
Acetoin-3.5205564AcetoinME649393179C008103.5205564-
4-Pyridoxicacid4-Pyridoxic acidME6493716723C008472.828648-
PhenylsulfatePhenyl hydrogen sulfateME64958374426C008500.7847535-
ChlorogenicacidChlorogenic acidME6494231794427C008520.91594-
PantothenicAcidPantothenic acidME649570988C008643.3818572-
GalactonicacidGalactonic acidME649483128869C008800.9087634-
2-Keto-glutaramicacid2-Keto-glutaramic acidME64934848C009401.0033643-
3-Dehydroquinicacid3-DehydroquinateME649356439351C009440.8184028-
3-Dehydroquinicacid-1.62222343-DehydroquinateME649357439351C009441.6222234-
6-Hydroxynicotinicacid6-Hydroxynicotinic acidME64938672924C010206.1687875-
N(pai)-Methyl-L-histidine3-MethylhistidineME64955164969C011520.84656906-
StearicacidStearic acidME6496205281C0153014.337867-
2-Furoicacid2-Furoic acidME6493406919C015461.0247734-
2-Furoicacid-1.24992252-Furoic acidME6493416919C015461.2499225-
HippuricacidHippuric acidME649508464C015864.3340964-
DihydroquercetinTaxifolinME649451471C016171.110269-
CilastatinCilastatinME649426446363C016753.167372-
DiflunisalDiflunisalME6494473059C016915.431194-
PyroglutamicacidPyroglutamic acidME6496027405C018790.8698205-
Pyroglutamicacid-1.2783064Pyroglutamic acidME6496037405C018791.2783064-
Pyroglutamicacid-1.5171912Pyroglutamic acidME6496047405C018791.5171912-
PseudouridinePseudouridineME64959415047C020671.2295679-
SedoheptuloseGlucoheptuloseME649615102926C020763.7893252-
ISOPIMPINELLINIsopimpinellinME64952468079C021625.7559037-
GlutaconicacidGlutaconic acidME6494885280498C022140.83454555-
Glutaconicacid-0.98035145Glutaconic acidME6494895280498C022140.98035145-
Glutaconicacid-1.2568557Glutaconic acidME6494905280498C022141.2568557-
Glutaconicacid-1.5243738Glutaconic acidME6494915280498C022141.5243738-
10-oxo-decanoicacid10-Oxodecanoic acidME64931279686C022178.061893-
CitraconicacidCitraconic acidME649427643798C022261.0262756-
3-oxo-dodecanoicacid3-Oxododecanoic acidME649364439717C023679.114936-
2,4-DINITROPHENOL2,4-DinitrophenolME6493377321C024966.651253-
N-AcetylarylamineN-AcetylarylamineME649554904C025584.334701-
LauricacidLauric acidME6495333893C0267911.846547-
Ne-Methyl-L-lysineN(6)-MethyllysineME649556164795C027280.93364966-
10-hydroxycapricacid10-Hydroxydecanoic acidME64930974300C027748.300647-
10-hydroxycapricacid-8.73935610-Hydroxydecanoic acidME64931074300C027748.739356-
DihydromyricetinDihydromyricetinME64945012306070C029061.2378899-
(S)-2-Hydroxyglutarate2-Hydroxyglutaric acidME649304439939C031961.0204442-
1-Hydroxy-2-naphthoicacid1-Hydroxy-2-naphthoateME6493216844C032031.3824449-
1-Hydroxy-2-naphthoicacid-1.43693441-Hydroxy-2-naphthoateME6493226844C032031.4369344-
1-Hydroxy-2-naphthoicacid-2.74670461-Hydroxy-2-naphthoateME6493236844C032032.7467046-
1-Hydroxy-2-naphthoicacid-3.097681-Hydroxy-2-naphthoateME6493246844C032033.09768-
1-Hydroxy-2-naphthoicacid-3.64124731-Hydroxy-2-naphthoateME6493256844C032033.6412473-
1-Hydroxy-2-naphthoicacid-4.33628131-Hydroxy-2-naphthoateME6493266844C032034.3362813-
D-LeucicacidD-Leucic acidME649458439960C032644.779382-
2,3-Diaminopropionicacid2,3-Diaminopropionic acidME649333364C034013.1663556-
thyrotropinreleasinghormoneThyrotropin releasing hormoneME649626638678C039588.966782-
Oxaloglutarate2-Oxaloglutaric acidME649564440718C055330.8705552-
PenicillinGPenicillin GME6495725904C055511.8797408-
PenicillinG-1.967217Penicillin GME6495735904C055511.967217-
PenicillinG-3.6869733Penicillin GME6495745904C055513.6869733-
p-HYDROXYCINNAMALDEHYDE(E)-3-(4-Hydroxyphenyl)-2-propenalME649585641301C056083.166537-
5-Methoxyindoleacetate5-Methoxyindoleacetic acidME64937718986C056605.3267-
5-Methoxyindoleacetate-5.3262425-Methoxyindoleacetic acidME64937818986C056605.326242-
2-methylene-4-oxo-pentanedioicacid2-Methylene-4-oxopentanedioic acidME649350440813C060351.1315064-
2,4-dihydroxy-2-heptenediocacid2,4-Dihydroxy-2-heptenedioic acidME6493365280910C062011.7460853-
AmoxicillinAmoxicillinME64940133613C068273.1677608-
ChloralhydrateChloral hydrateME6494212707C068990.84550345-
ChlorpropamideChlorpropamideME6494242727C069071.0399817-
TolbutamideTolbutamideME6496275505C071483.7319298-
ProcarbazineProcarbazineME6495894915C074028.965345-
PhensuximidePhensuximideME6495826839C074376.6870537-
OxipurinolOxypurinolME6495654644C075991.6119324-
Oxipurinol-1.6762943OxypurinolME6495664644C075991.6762943-
MIGLITOLMiglitolME649548441314C077080.93300784-
IsovalericacidIsovaleric acidME64952710430C082623.8906155-
3-Methylindole3-MethylindoleME6493626736C083135.961048-
5-octadecylenicacid6-Octadecylenic acidME6493795281125C0836314.218903-
ISOLIQUIRITIGENINIsoliquiritigeninME649522638278C086503.1689029-
OSTHOLOstholeME64956210228C092803.7376895-
IsorhamnetinIsorhamnetinME64952615817847C100840.9167531-
EmbelinEmbelinME6494673218C103428.964944-
Embelin-13.636489EmbelinME6494683218C1034213.636489-
Embelin-13.931011EmbelinME6494693218C1034213.931011-
Embelin-14.229529EmbelinME6494703218C1034214.229529-
Embelin-14.352174EmbelinME6494713218C1034214.352174-
Embelin-14.664187EmbelinME6494723218C1034214.664187-
Embelin-9.58408EmbelinME6494733218C103429.58408-
,4-DihydroxyphenylpropionicacidDihydroxyphenylpropionic acidME649305192095C104473.6912422-
EllagicacidEllagic acidME6494655281855C107883.0466976-
Ellagicacid-3.0542476Ellagic acidME6494665281855C107883.0542476-
EcgonineEcgonineME649461443003C108581.2722204-
S-(p-Azidophenacyl)glutathioneS-(p-Azidophenacyl)glutathioneME649614126348C113150.9159735-
MethyljasmonateMethyl jasmonateME6495465281929C115129.068321-
EPIGALLOCATECHINEpigallocatechinME6494761249C121361.0253806-
4-Hydroxybenzenesulfonicacid4-Hydroxybenzenesulfonic acidME6493694765C128493.8538492-
clavuloneIClavulone IME6494295282264C1381010.64824-
clavuloneI-10.898006Clavulone IME6494305282264C1381010.898006-
MurocholicacidMurideoxycholic acidME6495505283821C1551510.098845-
N-Acetylgalactosamine4-sulphateN-Acetyl-D-glucosamineME649555446101C162650.92476416-
1-METHYLXANTHINE1-MethylxanthineME64932880220C163583.0595253-
1-METHYLXANTHINE-3.00024941-MethylxanthineME64932980220C163583.0002494-
1-Methyluricacid1-Methyluric acidME64932769726C163592.9024189-
3-Oxovalproicacid3-OxovalproicacidME649365173719C166526.15582-
p-Methylolphenol4-Hydroxybenzyl alcoholME649586125C174674.595244-
CholesterolsulfateCholesterol sulfateME64942565076C1804314.096062-
SuccinicanhydrideSuccinic anhydrideME6496217922C195240.83997315-
10-methyl-hexadecanoicacid10-Methyl-hexadecanoic acidME6493115312292-14.658238-
1-(13Z-docosenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapen...DG 22:1_22:5ME6493069543958-14.65026-
1,2-di-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerolDG 20:3_20:3ME6493079543851-13.598188-
1,3-Dimethyluricacid1,3-Dimethyluric acidME64930870346-3.5135827-
13E,17-octadecadienoicacid13E,17-Octadecadienoic acidME6493135312454-13.462869-
17-alpha,21-dihydroxy-11,20-dioxo-5-beta-pregnan-3...-ME649314--5.9987707-
19-hydroxy-17-oxoandrost-5-en-3-beta-ylsulfate-ME649315--5.91377-
1alpha,25-dihydroxy-11alpha-phenylvitaminD3/1alpha...-ME6493169547632-14.122296-
1alpha,25-dihydroxy-11alpha-phenylvitaminD3/1alpha...-ME649317--14.324497-
1alpha,25-dihydroxy-26,27-dimethyl-22-oxavitaminD3...-ME6493189547495-13.637601-
1alpha,25-dihydroxy-26,27-dimethyl-22-oxavitaminD3...-ME649319--13.7853775-
1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy)vitami...-ME6493209547631-12.620916-
1-Naphthoicacidglucuronide-ME649330--1.1056205-
1-Naphthylbeta-D-glucuronide-ME649331--0.9271307-
2,2-Dimethylsuccinicacid2,2-Dimethylsuccinic acidME64933211701-2.9092493-
(22S)-1alpha,22,25-trihydroxy-23,24-tetradehydro-2...-ME6493039547509-13.60272-
2,3-Dioxogulonicacid-ME649335--1.2522447-
2-amino-4'-hydroxy-Propiophenone-ME649338--3.1663368-
2-Ethylisonicotinicacid2-EthylisonicotinicacidME64933910125075-4.940087-
2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoicacid-ME649342--7.70409-
2-Hydroxyethinylestradiol2-HydroxyethinylestradiolME649343--10.052974-
2-Hydroxyethinylestradiol-10.3182962-HydroxyethinylestradiolME649344--10.318296-
2-Hydroxyethinylestradiol-13.8123372-HydroxyethinylestradiolME649345--13.812337-
2-Hydroxyethinylestradiol-14.2808952-HydroxyethinylestradiolME649346--14.280895-
2-ISOPRENYL-3-HYDROXY-5-METHYL-a-PYRONE-ME649347--8.303454-
2-methyl-tridecanedioicacid2-Methyl-tridecanedioic acidME6493519543658-8.86049-
2-Naphthaleneaceticacid,6-hydroxy-2-Octenoic acidME6493525282713-2.2597382-
2-propyl-tridecanoicacid2-Propyl-tridecanoic acidME649353--14.091831-
2-propyl-tridecanoicacid-14.5793732-Propyl-tridecanoic acidME649354--14.579373-
3,9,15-Docosatriynoicacid3,9,15-Docosatriynoic acidME649355--13.050321-
3E,5E-tridecadienoicacid3E,5E-Tridecadienoic acidME6493585312396-8.0289135-
3-hydroxy-hexadecanoicacid3-Hydroxyhexadecanoic acidME649359301590-12.81988-
3-Methylsubericacid3-Methylsuberic acidME64936312346696-5.74364-
4,7,10,13,16-docosapentaenoicacid4,7,10,13,16-Docosapentaenoic acidME649366--13.407321-
4,7,10,13,16-docosapentaenoicacid-13.5225854,7,10,13,16-Docosapentaenoic acidME649367--13.522585-
4,8-dimethyl-dodecanoicacid4,8-Dimethyl-dodecanoic acidME649368--13.073358-
4-Hydroxypyridine4-PyridoneME649370--1.5321242-
4Z,7Z,10Z,13Z-eicosatetraenoicacid4Z,7Z,10Z,13Z-Eicosatetraenoic acidME6493725312539-13.27512-
5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethyl-Pen...-ME649373--9.622959-
5beta-Androstan-3alpha-ol-17-onesulfate5beta-Androstan-3alpha-ol-17-one sulfateME649374--7.1851764-
5beta-Androstan-3alpha-ol-17-onesulfate-7.3845745beta-Androstan-3alpha-ol-17-one sulfateME649375--7.384574-
5H-Oxireno[4,5]furo[3,2-g][1]benzopyran-5-one,1a,8...-ME649376--1.0427588-
5Z,11Z,14Z-eicosatrienoicacidSciadonic acidME649380445084-13.727154-
6-(2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-1-PHENYL-2-...-ME649381--0.8214115-
6-(2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-1-PHENYL-2-...-ME649382--0.88713235-
6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,2...-ME649383--10.099962-
6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,2...-ME649384--10.120011-
6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,2...-ME649385--10.308402-
7-palmitoleicacid7-Palmitoleic acidME6493875282744-13.233536-
9,12,14-octadecatrienoicacid9,12,14-Octadecatrienoic acidME6493885282821-12.787296-
9-deoxy-9-methylene-16,16-dimethyl-PGE29-Deoxy-9-methylene-16,16-dimethyl -PGE2ME6493895283060-14.168141-
9R-hydroxy-12E-octadecenoicacid9R-HOME(12E)ME6493905312847-12.366876-
AdipamideAdipamideME64939412364-0.93195367-
a-hydroxybutyrate2-Hydroxybutyric acidME649395--2.2609584-
a-hydroxybutyrate-2.52728082-Hydroxybutyric acidME649396--2.5272808-
a-hydroxybutyrate-2.66256932-Hydroxybutyric acidME649397--2.6625693-
a-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME649398--3.2063117-
a-hydroxyisovalerate-3.52210162-Hydroxy-3-methylbutyric acidME649399--3.5221016-
alpha-Hydroxytriazolamalpha-HydroxytriazolamME6494001963-1.2690227-
ANHYDROBRAZILICACID-ME649402--1.3399177-
ArabinoseArabinoseME6494037044039-0.9251253-
ArgAsnGlnArg-Asn-GlnME649404--13.46415-
ArgCysPheArg-Cys-PheME649405--10.107532-
ArgCysPhe-10.132811Arg-Cys-PheME649406--10.132811-
ArgPheArgArg-Phe-ArgME649408--10.623756-
AspAsnGluAsp-Asn-GluME649409--4.316738-
AspHisAsp-HisME649410--0.8655657-
b-D-Glucopyranosiduronicacid,(3b,5b)-17-oxoestran-...-ME649411--6.675781-
Benzenemethanol,2-(2-aminopropoxy)-3-methyl--ME649412--7.7033873-
B-ureidoisobutyricacid-ME649419--0.86653304-
B-ureidoisobutyricacid-4.3210588-ME649420--4.3210588-
Chloramphenicolalcohol-ME649422--0.9063273-
CysThrArgCys-Thr-ArgME649432--9.623914-
D1-2-Hydroxymethylethisterone-ME649433--11.158554-
D1-2-Hydroxymethylethisterone-11.350735-ME649434--11.350735-
D1-2-Hydroxymethylethisterone-11.471997-ME649435--11.471997-
D1-2-Hydroxymethylethisterone-13.439987-ME649436--13.439987-
D1-2-Hydroxymethylethisterone-14.223754-ME649437--14.223754-
DesmosineDesmosineME64944125435-10.529991-
D-HomoserineD-HomoserineME6494432724170-0.8963275-
Diglycolicacid-ME64944820501273-1.0565603-
DIHYDROMUNDULETONE-ME649449--10.309898-
Diphenylmethylphosphine-ME64945573879-0.82096726-
Diphenylmethylphosphineoxide-ME649456--2.5299435-
DL-11-hydroxystearicacid11-Hydroxystearic acidME6494575282910-12.091632-
D-PhenyllacticacidL-3-Phenyllactic acidME649460--5.1403513-
EMODICACIDEmodicacidME64947410169-4.7722487-
EMODICACID-4.837887EmodicacidME64947510169-4.837887-
Erythrono-1,4-lactoneErythrono-1,4-lactoneME6494775325915-1.0231067-
Erythrono-1,4-lactone-1.9339892Erythrono-1,4-lactoneME6494785325915-1.9339892-
FluoresceinFluoresceinME6494793383-3.6640759-
Furan2,5-dicarboxylicacid2,5-Furandicarboxylic acidME649481--1.0196403-
Furan2,5-dicarboxylicacid-1.23026232,5-Furandicarboxylic acidME649482--1.2302623-
gamma-Hydroxyphenylbutazoneglucuronide-ME649484--9.537148-
GemfibrozilM2GemfibrozilME649485--11.25281-
GlucoheptonicacidGlucoheptonic acidME64948625588-2.2858949-
GlutamateGlutamic acidME649492611-1.0950689-
GlyAsnTyrGly-Asn-TyrME649493--3.168072-
GlycoursodeoxycholicacidGlycoursodeoxycholic acidME64949812310288-8.608262-
Glycoursodeoxycholicacid-8.816933Glycoursodeoxycholic acidME64949912310288-8.816933-
GlyHisAsnGly-His-AsnME649500--0.86526644-
GPEtn(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PE 16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)*ME649504--14.638641-
GPSer(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PS 18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)*ME649505--11.205637-
guaifenesinGuaifenesinME64950624848075-5.4552073-
HexacosanedioicacidHexacosanedioic acidME6495079543670-14.49945-
IdebenoneMetabolite(Benzenebutanoicacid,2-hydroxy-...-ME649511--0.9249244-
IndoxylsulfuricacidIndoxyl sulfateME64951310258-4.130571-
IsoacitretinIsoacitretinME6495146437841-10.596096-
Isoacitretin-10.753435IsoacitretinME6495156437841-10.753435-
Isoacitretin-10.899509IsoacitretinME6495166437841-10.899509-
Isoacitretin-14.103292IsoacitretinME6495176437841-14.103292-
isoamylnitrite-ME649518--1.1838133-
ISOEUGENITOLIsoeugenitolME6495195318562-0.9129543-
IsopentadecylicacidIsopentadecylic acidME649523151014-13.615793-
IsoquinolineN-oxide-ME649525--5.7484274-
KOBUSONEKobusoneME6495283440569-8.96499-
LeuTyrMetLeu-Tyr-MetME649535--6.67533-
L-gamma-Cyano-gamma-aminobutyricacid-ME649536--0.9241981-
MetHisLysMet-His-LysME649539--6.4420724-
METHYL7-DESHYDROXYPYROGALLIN-4-CARBOXYLATE-ME649540--3.6464732-
methyl8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclop...-ME6495415282975-8.998314-
methyl9,11-epidioxy-12,15-dihydroperoxy-5,7,13-eic...Methyl 9,11-epidioxy-12,15-dihydroperoxy-5,7,13-eicosatrienoateME6495425283150-8.96599-
MetLysSerMet-Lys-SerME649547--3.1672096-
m-Salicylicacid3-Hydroxybenzoic acidME649549--5.434878-
N4-AcetylsulfapyridineN4-AcetylsulfapyridineME64955258638-4.3417373-
N-Acetyl-5-aminosalicylicacid-ME649553--4.9379497-
N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine-ME649557--4.322-
O-BENZYL-l-SERINE-ME64955878457-9.598301-
O-DesmethylnaproxenO-DesmethylnaproxenME649559162920-2.2646859-
O-Desmethylnaproxen-2.6572826O-DesmethylnaproxenME649560162920-2.6572826-
O-Desmethylnaproxen-3.7390716O-DesmethylnaproxenME649561162920-3.7390716-
OXOLINICACIDOxolinicacidME64956718972857-0.9216762-
PanaxytriolPanaxytriolME64956893484-11.937119-
Panaxytriol-11.995774PanaxytriolME64956993484-11.995774-
Penicillaminedisulfide-ME649571--0.93242145-
PheAlaArgPhe-Ala-ArgME649576--14.135119-
PheArgGluPhe-Arg-GluME649577--6.705841-
PheArgSerPhe-Arg-SerME649578--6.6748238-
PheGlyThrPhe-Gly-ThrME649579--0.83398795-
PhePhePhe-PheME649584--0.86249846-
Pregnanolonesulfate-ME649587--7.226079-
ProAspPro-AspME649588--0.9313616-
ProTrpHisPro-Trp-HisME649591--10.642746-
ProTrpHis-10.727135Pro-Trp-HisME649592--10.727135-
ProTrpIlePro-Trp-IleME649593--10.812846-
PSOROMICACIDPsoromic acidME64959523725-5.7549033-
PyrocatecholsulfateCatechol sulfateME6496003083879-3.558307-
PYROGALLIN1,2,3-TrihydroxybenzeneME649601--0.95758945-
RibuloseL-RibuloseME649611644111-0.9784638-
Ritodrineglucuronide-ME649612--6.1043773-
ROTENONICACID,METHYLETHER-ME649613--9.559361-
SerAspGlySer-Asp-GlyME649616--3.1897738-
SerHisHisSer-His-HisME649617--8.9667-
SerProSer-ProME649618--0.93028456-
Sodiumtetradecylsulfate-ME649619--10.814798-
TetrahydrofuranTetrahydrofuranME6496238028-3.7381377-
THIODIGLYCOLThiodiglycolME6496245447-4.7500234-
threo-Isocitricacid-ME649625--1.0225513-
TRIDESACETOXYKHIVORIN-ME649628--11.180927-
TrpMetTrp-MetME649629--0.8645708-
TyrTyrMetTyr-Tyr-MetME649633--0.92734706-
VALDECOXIBValdecoxibME649639119607-0.8145896-
VALDECOXIB-0.9111763ValdecoxibME649640119607-0.9111763-
ValGlyVal-GlyME649641--1.0393593-
ValMetCysVal-Met-CysME649642--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
Flavinadeninedinucleotide(FAD)FADME649900643975C000160.75971276-
PyruvicacidPyruvic acidME6500601060C000223.2806258-
D-GlucoseGlucoseME6498735793C000312.8538663-
GlycineGlycineME649919750C000376.4379444-
SuccinicacidSuccinic acidME6500721110C000421.969959-
Sulfate-ME6500805152822C000590.8588563-
Sulfate-0.9545675-ME6500815152822C000590.9545675-
L-SerineSerineME6499875951C000656.4827104-
MethionineMethionineME6499916137C000735.831782-
TryptophanTryptophanME6501006305C000785.5246377-
PhenylalaninePhenylalanineME6500366140C000795.633248-
PyrocatecholPyrocatecholME650054289C000900.7200275-
Pyrocatechol-0.85550505PyrocatecholME650055289C000900.85550505-
Sulfite-ME6500841100C000940.8984504-
beta-Alaninebeta-AlanineME649843239C000996.4172173-
beta-Alanine-6.940412beta-AlanineME649844239C000996.940412-
UracilUracilME6501041174C001061.6298225-
dihydroxyacetonephosphate(DHAP)Dihydroxyacetone phosphateME649882668C001110.8986267-
FumaricacidFumaric acidME649902444972C001221.0116215-
LeucineLeucineME6499776106C001235.7464194-
Glutathione,oxidizedOxidized glutathioneME649913975C001272.0623286-
myo-InositolMyo-inositolME650006892C001372.6492534-
myo-Inositol-2.7986326Myo-inositolME650007892C001372.7986326-
PhenolPhenolME650031996C001460.76374656-
Phenol-0.98422074PhenolME650032996C001460.98422074-
Phenol-1.2099077PhenolME650033996C001461.2099077-
Phenol-1.9744366PhenolME650034996C001461.9744366-
Phenol-2.0737092PhenolME650035996C001462.0737092-
AdenineAdenineME649812190C001472.840489-
ProlineProlineME650045145742C001486.310979-
AcetoaceticacidAcetoacetic acidME64980696C001642.819267-
Acetoaceticacid-1.094471Acetoacetic acidME64980796C001641.094471-
BenzoicacidBenzoic acidME649840243C001801.0924253-
ValineValineME6501096287C001836.0137157-
Dihydroxyacetone(glycerone)DihydroxyacetoneME649881670C001840.6733776-
LactateLactic acidME649974107689C001865.0300746-
LacticacidLactic acidME649975107689C001861.9757944-
2,3-Dihydroxybenzoicacid2-Pyrocatechuic acidME64969219C001960.86075455-
2,3-Dihydroxybenzoicacid-0.98891912-Pyrocatechuic acidME64969319C001960.9889191-
TaurineTaurineME6500881123C002455.286678-
HypoxanthineHypoxanthineME649947790C002622.6595235-
Hydrogensulfide-ME649942402C002831.9648969-
UridineUridineME6501076029C002991.6307926-
Uridine-2.1736543UridineME6501086029C002992.1736543-
IndoleacrylicacidIndoleacrylic acidME64995915030923C003315.4220405-
UricacidUric acidME6501051175C003662.9065502-
Uricacid-3.5087256Uric acidME6501061175C003663.5087256-
XanthineXanthineME6501121188C003851.9261475-
Xanthine-1.9075025XanthineME6501131188C003851.9075025-
IsoleucineIsoleucineME6499686306C004075.8197074-
LactaldehydeLactaldehydeME649971439231C004241.3959256-
Lactaldehyde-1.8610281LactaldehydeME649972439231C004241.8610281-
Lactaldehyde-1.969307LactaldehydeME649973439231C004241.969307-
DehydroascorbicacidL-Dehydroascorbic acidME649870210328C004251.7034948-
Dehydroascorbicacid-1.9808468L-Dehydroascorbic acidME649871210328C004251.9808468-
PurinePurineME6500481044C004650.9124364-
Purine-1.0046674PurineME6500491044C004651.0046674-
Purine-1.9905083PurineME6500501044C004651.9905083-
Purine-5.6426544PurineME6500511044C004655.6426544-
BilirubinBilirubinME6498475280352C004861.057554-
Bilirubin-1.1929219BilirubinME6498485280352C004861.1929219-
BiliverdinIXBiliverdinME6498495280353C005001.4790128-
BiliverdinIX-1.1844323BiliverdinME6498505280353C005001.1844323-
BiliverdinIX-1.6412624BiliverdinME6498515280353C005001.6412624-
TestosteronesulfateTestosterone sulfateME6500896013C005350.73068523-
Testosteronesulfate-0.8743172Testosterone sulfateME6500906013C005350.8743172-
MethylglyoxalPyruvaldehydeME649993880C005461.0146405-
Methylglyoxal-2.8082385PyruvaldehydeME649994880C005462.8082385-
Methylglyoxal-2.88404PyruvaldehydeME649995880C005462.88404-
BenzylalcoholBenzyl alcoholME649841244C005560.76808316-
2-Deoxyglucose2-Deoxy-glucoseME649707108223C005862.036492-
PyridoxinephosphatePyridoxine 5'-phosphateME6500531055C006275.6192846-
DiacetylDiacetylME649877650C007411.0189902-
Diacetyl-1.7039394DiacetylME649878650C007411.7039394-
Diacetyl-2.050988DiacetylME649879650C007412.050988-
Diacetyl-2.811758DiacetylME649880650C007412.811758-
CortisoneCortisoneME649860222786C007621.1837922-
CreatinineCreatinineME649861588C007914.0433984-
GulonicacidGulonic acidME649939152304C008001.9729458-
AcetoinAcetoinME649808179C008101.3232287-
Acetoin-1.6783701AcetoinME649809179C008101.6783701-
Acetoin-1.7853503AcetoinME649810179C008101.7853503-
ChlorogenicacidChlorogenic acidME6498551794427C008522.115735-
PantothenicAcidPantothenic acidME650028988C008642.5287268-
3-Dehydroquinicacid3-DehydroquinateME649745439351C009443.099565-
3-IndoleaceticAcidIndoleacetic acidME649752802C009541.1370255-
6-Hydroxynicotinicacid6-Hydroxynicotinic acidME64978972924C010201.0651219-
ProtoporphyrinogenIXProtoporphyrinogen IXME650047121893C010791.0587655-
BenzeneBenzeneME649837241C014073.0332863-
StearicacidStearic acidME6500715281C015301.9773781-
AllantoinAllantoinME649820204C015511.7603146-
Allantoin-1.7900012AllantoinME649821204C015511.7900012-
Allantoin-2.1175833AllantoinME649822204C015512.1175833-
n-HexanoicAcidCaproic acidME6500188892C015851.1988914-
IbuprofenIbuprofenME64994824848017C015881.1520036-
CilastatinCilastatinME6498566435415C016755.6345115-
AldosteroneAldosteroneME6498195839C017801.1399866-
PyroglutamicacidPyroglutamic acidME6500587405C018795.8403783-
SedoheptuloseGlucoheptuloseME650066102926C020762.0383706-
glyceraldehydeGlyceraldehydeME649916751C021545.133371-
glyceraldehyde-5.612617GlyceraldehydeME649917751C021545.612617-
glyceraldehyde-5.743466GlyceraldehydeME649918751C021545.743466-
ThromboxaneA2TXA2ME6500945280497C021981.9782016-
GlutaconicacidGlutaconic acidME6499105280498C022140.70615107-
CitraconicacidCitraconic acidME649857643798C022261.0182341-
Citraconicacid-1.7039735Citraconic acidME649858643798C022261.7039735-
Citraconicacid-2.0528214Citraconic acidME649859643798C022262.0528214-
2,4-DINITROPHENOL2,4-DinitrophenolME6496997321C024960.9846137-
N-AcetylarylamineN-AcetylarylamineME650013904C025583.033375-
DodecanedioicacidDodecanedioic acidME64988512736C026781.1351066-
Hydroxyhydroquinone1,2,4-TrihydroxybenzeneME64994510787C028140.7137565-
N-formylmethionineN-FormylmethionineME6500166995182C031453.591544-
1-Hydroxy-2-naphthoicacid1-Hydroxy-2-naphthoateME6496836844C032032.9644578-
D-LeucicacidD-Leucic acidME649884439960C032641.3369706-
AsymmetricdimethylarginineDimethylarginineME649835123831C036261.1507673-
3-Amino-3-(4-hydroxyphenyl)propanoatebeta-TyrosineME649739440311C043685.8244147-
1-Methylguanosine1-MethylguanosineME64968496373C045451.9837152-
1-Methylguanosine-2.0648581-MethylguanosineME64968596373C045452.064858-
2-Hydroxyethanesulfonate2-HydroxyethanesulfonateME6497117866C051232.3441699-
GalactosylglycerolGalactosylglycerolME649903656504C054011.7645906-
PenicillinGPenicillin GME6500305904C055511.6263393-
p-HYDROXYCINNAMALDEHYDE(E)-3-(4-Hydroxyphenyl)-2-propenalME650038641301C056085.633702-
5-Hydroxyindoleaceticacid5-Hydroxyindoleacetic acidME6497801826C056353.7256978-
5-Methoxytryptamine5-MethoxytryptamineME6497831833C056590.7196485-
5-Methoxyindoleacetate5-Methoxyindoleacetic acidME64978118986C056602.794817-
5-Methoxyindoleacetate-3.13184125-Methoxyindoleacetic acidME64978218986C056603.1318412-
4-amino-4-cyano-butanoicacid4-Amino-4-cyano-butanoic acidME649762440769C057152.963134-
D-UrobilinogenD-UrobilinogenME649888440784C057911.094709-
Pyrrole-2-carboxylicacidPyrrole-2-carboxylic acidME65005912473C059421.6329186-
LeukotrieneD4LTD4ME6499795280878C059511.0574119-
ABSCISICACID(cis,trans)Abscisic acidME6498045280896C060821.1076537-
ImidazoloneImidazoloneME649949504C061950.6795811-
Imidazolone-0.86869437ImidazoloneME649950504C061950.86869437-
Imidazolone-1.0162789ImidazoloneME649951504C061951.0162789-
Imidazolone-1.1786416ImidazoloneME649952504C061951.1786416-
Imidazolone-1.2548895ImidazoloneME649953504C061951.2548895-
Imidazolone-1.9733089ImidazoloneME649954504C061951.9733089-
Imidazolone-2.0805917ImidazoloneME649955504C061952.0805917-
Imidazolone-5.1180844ImidazoloneME649956504C061955.1180844-
Imidazolone-5.360519ImidazoloneME649957504C061955.360519-
Imidazolone-5.743238ImidazoloneME649958504C061955.743238-
9-HydroxyfluoreneFluoren-9-olME64980274318C067113.2331228-
2-oxo-4-hydroxy-hexanoicacid2-Oxo-4-hydroxyhexanoic acidME649725441164C067621.4825152-
BEPRIDILBepridilME6498422351C068471.0803992-
FexofenadineFexofenadineME6498993348C069995.3664465-
hydroxyureaHydroxyureaME6499463657C070441.0950309-
LosartanLosartanME6499863961C070721.1302978-
LorazepamLorazepamME6499823958C070822.5132167-
Lorazepam-2.5770097LorazepamME6499833958C070822.5770097-
Lorazepam-2.8015165LorazepamME6499843958C070822.8015165-
Lorazepam-2.8234196LorazepamME6499853958C070822.8234196-
MegestrolMegestrolME64998919090C071201.0142528-
NedocromilNedocromilME65001550294C072552.0651433-
Limonene-1,2-epoxideLimonene-1,2-epoxideME649980441245C072711.14834-
SulfisoxazoleSulfisoxazoleME6500825344C073185.7474947-
Sulfisoxazole-5.819529SulfisoxazoleME6500835344C073185.819529-
PirenzepinePirenzepineME6500424848C075080.71852124-
SULBACTAMSulbactamME650076130313C077701.8774685-
SULBACTAM-1.9685525SulbactamME650077130313C077701.9685525-
HexadecanedioicacidHexadecanedioic acidME64994010459C082601.1045593-
3-Methylindole3-MethylindoleME6497546736C083131.1330287-
3-Methylindole-1.18327533-MethylindoleME6497556736C083131.1832753-
3-Methylindole-1.28643063-MethylindoleME6497566736C083131.2864306-
5-octadecylenicacid6-Octadecylenic acidME6497845281125C083631.036988-
CucurbitacinBCucurbitacin BME6498625281316C087941.0716493-
PICROTINPicrotinME6500414815C095281.3706657-
EmbelinEmbelinME6498903218C103420.96899056-
Embelin-0.6724296EmbelinME6498913218C103420.6724296-
Embelin-1.0966722EmbelinME6498923218C103421.0966722-
Embelin-1.1010922EmbelinME6498933218C103421.1010922-
Embelin-1.2989117EmbelinME6498943218C103421.2989117-
Embelin-1.9788442EmbelinME6498953218C103421.9788442-
Embelin-5.037233EmbelinME6498963218C103425.037233-
RheinRheinME65006210168C104010.72093636-
EcgonineEcgonineME649889443003C108586.586993-
7-Ethoxycoumarin7-EthoxycoumarinME64979235703C110522.0301783-
2-Methoxyestrone3-glucuronide2-Methoxyestrone 3-glucuronideME649720443077C111321.1614476-
SulfolithocholylglycineSulfoglycolithocholic acidME65008653477756C113012.7826781-
Sulfolithocholylglycine-2.94846Sulfoglycolithocholic acidME65008753477756C113012.94846-
MethyljasmonateMethyl jasmonateME6499965281929C115121.1384115-
7-Dehydrologanintetraacetate7-Dehydrologanin tetraacetateME649791443349C116680.86618453-
GibberellinA9Gibberellin A9ME649905443456C118631.9781137-
Glutaral(Glutaraldehyde)GlutaralME6499113485C125181.4710878-
Glutaral(Glutaraldehyde)-1.5232061GlutaralME6499123485C125181.5232061-
4-Hydroxybenzenesulfonicacid4-Hydroxybenzenesulfonic acidME6497644765C128490.76401365-
ParaxanthineParaxanthineME6500294687C137471.3485756-
OxybenzoneOxybenzoneME6500274632C142850.73585606-
MurocholicacidMurideoxycholic acidME6500045283821C155151.1996591-
Murocholicacid-1.3160549Murideoxycholic acidME6500055283821C155151.3160549-
LithocholicacidglycineconjugateGlycolithocholic acidME649981115245C155572.974716-
12alpha-Hydroxy-3-oxochola-4,6-dien-24-oicAcid12alpha-Hydroxy-3-oxochola-4,6-dien-24-oic acidME649664166839C155691.1815183-
AnhydrorhodovibrinAnhydrorhodovibrinME6498285368308C158771.0739485-
RhodovibrinRhodovibrinME6500635366505C158781.1201994-
SpheroideneSpheroideneME6500706368932C159001.071129-
N-Acetylgalactosamine4-sulphateN-Acetyl-D-glucosamineME650014446101C162651.3014522-
1-Methyluricacid1-Methyluric acidME64968769726C163592.3149905-
p-Hydroxyfelbamatep-HydroxyfelbamateME6500399921310C165840.8101515-
PregnenolonesulfatePregnenolone sulfateME650043152971C180440.85947645-
METHYLMETHANESULFONATEMethyl methanesulfonateME6499974156C191811.0318335-
SuccinicanhydrideSuccinic anhydrideME6500737922C195241.8542818-
Succinicanhydride-1.970287Succinic anhydrideME6500747922C195241.970287-
Succinicanhydride-2.0484898Succinic anhydrideME6500757922C195242.0484898-
10,11-epoxy-chlorovuloneI10,11-Epoxy-chlorovulone IME6496605283226-1.1828774-
10-hydroxy-11-dodecenoicacid10-Hydroxy-11-dodecenoic acidME6496615312746-0.8983302-
11-deoxy-11-methylene-15-keto-PGD211-Deoxy-11-methylene-15-keto-PGD2ME6496625283096-1.1012552-
11-deoxy-16,16-dimethyl-PGE211-Deoxy-16,16-dimethyl-PGE2ME6496635283063-1.0971456-
1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-...PI 18:1/18:1ME649657--4.4627542-
1,2-Didecanoyl-glycerol(10:0)-ME649658--1.094426-
12-oxo-10Z-dodecenoicacid12-Oxo-10Z-dodecenoic acidME6496655312890-1.041643-
13,14-dihydro-15-keto-PGF2alpha13,14-Dihydro-15-keto-PGF2alphaME6496661427-1.1484665-
1,3-Dimethyluricacid1,3-Dimethyluric acidME64965970346-1.8873104-
13E,17-octadecadienoicacid13E,17-Octadecadienoic acidME6496675312454-1.0413829-
(+/-)-13-HDoHE13-HDoHEME64964311559259-1.1338651-
13S-hydroxy-9E,11Z-octadecadienoicacid-ME649668--1.0762618-
16a-Hydroxyprednisolone16,17-acetonide-ME649669--1.0349822-
16-hydroperoxy-9Z,12,14E-octadecatrienoicacid16-HpOTrEME6496705282867-1.105705-
17a-Ethynylestradiol2-glucuronide-ME649671--0.86337614-
17-alpha,21-dihydroxy-11,20-dioxo-5-beta-pregnan-3...-ME649672--4.793106-
1-(8-[3]-ladderane-octanoyl)-2-(8-[3]-ladderane-oc...-ME64965624779540-4.3751736-
19-hydroxy-17-oxoandrost-5-en-3-beta-ylsulfate-ME649673--0.9324594-
1alpha,25-Dihydroxy-2-[3'-(methoxymethoxy)propylid...-ME649674--1.1120329-
1alpha,25-dihydroxy-24-oxovitaminD_3/1alpha,25-dih...1alpha,25-Dihydroxy-24-oxovitamin D3ME6496755283703-1.1490929-
1alpha,25-dihydroxy-26,27-dimethyl-22-oxavitaminD3...-ME6496769547495-1.0609653-
1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy)vitami...-ME6496779547631-1.0808723-
1alpha,25-dihydroxy-2beta-butoxyvitaminD3/1alpha,2...-ME6496789547613-1.0866407-
1alpha,2beta,25-trihydroxy-19-norvitaminD3/1alpha,...-ME6496799547650-1.0598123-
1alpha-hydroxy-18-[m-(1-hydroxy-1-ethylpropyl)-ben...-ME6496809547685-1.1291435-
1-Fluoro-25-hydroxy-16-ene-23-yne-26,27-hexadeuter...-ME64968124779633-1.105035-
1-heneicosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahex...-ME6496825283494-4.9983063-
1-Methylinosine1-MethylinosineME64968665095-2.3049655-
1-O-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-doco...-ME6496885283497-4.3992996-
20alpha-Dihydroprednisolone20alpha-dihydroprednisoloneME64970113962391-1.1947172-
20-ethyl-PGE220-Ethyl-PGE2ME64970216061106-1.9777673-
(20R)-24-Hydroxy-19-norgeminivitaminD3-ME64964411214329-1.1085252-
(20S)-1alpha,20,25-trihydroxyvitaminD_3/(20S)-1alp...(20S)-1alpha,20,25-Trihydroxyvitamin D3ME6496455283754-1.0617081-
(22S)-1alpha,22,25-trihydroxy-23,24-tetradehydro-2...-ME6496469547509-1.0235429-
2,3-DIACETOXY-7,8-EPOXY-24,29-DINOR-1,3,5-FRIEDELA...-ME649689--0.933039-
2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyaceticac...-ME649690--5.4836683-
2,3-Dihydroxy-3-methylvalericacid2,3-Dihydroxy-3-methylvaleric acidME649691--1.7447208-
2,3-Naphthalenedicarboxylicacid-ME649694--2.034844-
2,3-Naphthalenedicarboxylicacid-2.6398537-ME649695--2.6398537-
(23S)-1alpha,23,25-trihydroxy-24-oxovitaminD3/(23S...-ME6496479547406-1.1854628-
(23S,25R)-25-hydroxyvitaminD326,23-lactone/(23S,25...-ME6496489547362-1.0543878-
24,24-Difluoro-25-hydroxy-26,27-dimethylvitaminD3-ME64970313960169-1.1228304-
2,4-DICHLOROPHENOXYACETICACID2,4-Dichlorophenoxyacetic acidME64969618790815-5.057539-
2,4-DICHLOROPHENOXYACETICACID,ISOOCTYLESTER-ME649697--5.191368-
2,4-DICHLOROPHENOXYBUTYRICACID,METHYLESTER-ME649698--0.8353996-
(24R)-1alpha,24,25,26-tetrahydroxyvitaminD2/(24R)-...-ME6496499547255-1.0868175-
(24R)-1alpha,24,25-trihydroxyvitaminD2/(24R)-1alph...(24R)-1alpha,24,25-Trihydroxyvitamin D2ME6496509547253-1.0715641-
2,5-Dimethoxycinnamicacid2,5-Dimethoxycinnamic acidME649700697594-2.0524392-
25-Hydroxy[26,27-methyl]vitaminD33beta-(1,2-epoxyp...25-Hydroxy[26,27-methyl]vitamin D3 3beta-(1,2-epoxypropyl)etherME64970424779631-1.0803721-
27-nor-5b-cholestane-3a,7a,12a,24,25-pentol27-Nor-5beta-cholestane-3alpha,7alpha,12alpha,24,25-pentolME64970521252278-1.0713024-
2beta,3beta-Dihydroxy-6-oxo-5alpha-chol-7-en-24-oi...2beta,3beta-Dihydroxy-6-oxo-5alpha-chol-7-en-24-oic acidME6497065284064-0.91441786-
2-Ethylisonicotinicacid2-EthylisonicotinicacidME64970810125075-2.077039-
2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoicacid-ME649709--1.1451603-
2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoicacid-...-ME649710--1.2696713-
2-Hydroxyethinylestradiol2-HydroxyethinylestradiolME649712--0.96931946-
2-Hydroxyethinylestradiol-0.68105232-HydroxyethinylestradiolME649713--0.6810523-
2-Hydroxyethinylestradiol-0.91491692-HydroxyethinylestradiolME649714--0.9149169-
2-Hydroxyethinylestradiol-1.24924562-HydroxyethinylestradiolME649715--1.2492456-
2-Hydroxyethinylestradiol-1.39306132-HydroxyethinylestradiolME649716--1.3930613-
2-Hydroxyethinylestradiol-1.97495932-HydroxyethinylestradiolME649717--1.9749593-
2-Hydroxyethinylestradiol-2.09709362-HydroxyethinylestradiolME649718--2.0970936-
2-Hydroxyethinylestradiol-2.8352312-HydroxyethinylestradiolME649719--2.835231-
2-Methyl-3-ketovalericacid2-Methyl-3-ketovaleric acidME649721189028-2.3682227-
2-methyl-tridecanedioicacid2-Methyl-tridecanedioic acidME6497229543658-1.120237-
2-Naphthaleneaceticacid,6-hydroxy-2-Octenoic acidME6497235282713-0.8183757-
2-Naphthaleneaceticacid,6-hydroxy--2.9385512-Octenoic acidME6497245282713-2.938551-
2-Phthalimidoglutaricacid2-PhthalimidoglutaricacidME64972692225-0.71199334-
2-propyl-tridecanoicacid2-Propyl-tridecanoic acidME649727--1.0436639-
2-propyl-tridecanoicacid-1.97734122-Propyl-tridecanoic acidME649728--1.9773412-
2-Pyridylacetylglycine-ME649729--2.5335224-
3,16-DIDEOXYMEXICANOLIDE-3alpha-DIOL3,16-Dideoxymexicanolide-3alpha-diolME649730--1.0281539-
3,6,8-dodecatrien-1-ol3,6,8-Dodecatrien-1-olME6497315283307-1.1378945-
3,7,12-Trioxochola-1,5-dien-24-oicAcid3,7,12-Trioxochola-1,5-dien-24-oic acidME6497325284111-0.89559305-
3,9,15-Docosatriynoicacid3,9,15-Docosatriynoic acidME649733--1.038693-
3,9,15-Docosatriynoicacid-1.08283423,9,15-Docosatriynoic acidME649734--1.0828342-
3-ACETOXYPREGN-16-EN-12,20-DIONE3-Acetoxypregn-16-en-12,20-dioneME64973525134274-1.1170511-
3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-ch...3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholest-24-en-26-oic acidME6497365284281-1.9827243-
3alpha,7alpha,12alpha,24-tetrahydroxy-24-methyl-5b...3alpha,7alpha,12alpha,24-Tetrahydroxy-24-methyl-5beta-cholestan-26-oic acidME6497375284295-1.1128896-
3alpha,7alpha,12alpha-Trihydroxy-24-methyl-5beta-c...3alpha,7alpha,12alpha-Trihydroxy-24-methyl-5beta-cholest-23-en-26-oic acidME6497385284297-1.0882423-
3beta,4beta-Dihydroxy-5beta-cholan-24-oicAcid3beta,4beta-Dihydroxy-5beta-cholan-24-oic acidME6497405283819-1.0726275-
3beta,6alpha,7beta-Trihydroxy-5beta-cholan-24-oicA...3beta,6alpha,7beta-Trihydroxy-5beta-cholan-24-oic acidME6497415283855-1.6285249-
3beta,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oicAc...3beta,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic acidME6497425283947-1.1138719-
3beta-ACETOXYDEOXYANGOLENSICACID,METHYLESTER-ME649743--1.0496405-
3D,7D,11D-PhytanicacidPhytanic acidME64974410380830-1.1209038-
3E-undecenoicacid3E-Undecenoic acidME649746--1.1367286-
3E-undecenoicacid-1.28647913E-Undecenoic acidME649747--1.2864791-
3-Hydroxy-2-methyl-[R-(R,S)]-butanoicacid-ME64974812313370-1.3245307-
3-Hydroxy-2-methyl-[R-(R,S)]-butanoicacid-1.497357-ME64974912313370-1.497357-
3-hydroxy-hexadecanoicacid3-Hydroxyhexadecanoic acidME649750301590-1.9780709-
3-Hydroxysubericacid3-Hydroxysuberic acidME64975122328017-2.1937191-
3-Indolepropionicacid3-Indolepropionic acidME6497533744-1.1133493-
(3-Methoxy-4-hydroxyphenyl)ethyleneglycolsulfate3-Methoxy-4-hydroxyphenylethyleneglycol sulfateME649651--0.9223508-
3-Methylpimelicacid3-Methylpimelic acidME64975721510350-1.3004075-
3-NOR-3-OXOPANASINSAN-6-OL-ME649758--1.0447296-
4,7,10,13,16-docosapentaenoicacid4,7,10,13,16-Docosapentaenoic acidME649759--1.0354745-
4,8-dimethyl-dodecanoicacid4,8-Dimethyl-dodecanoic acidME649760--1.0579026-
4,8-dimethyl-dodecanoicacid-1.97731464,8-Dimethyl-dodecanoic acidME649761--1.9773146-
,4-Dimethoxyphenethylamine3,4-DimethoxyphenylethylamineME6496558421-1.1542326-
4-dodecynoicacid4-Dodecynoic acidME6497635312607-1.0778736-
4-Hydroxybenzylcyanide4-HydroxybenzeneacetonitrileME649765--0.7988213-
4-hydroxylauricacid4-Hydroxylauric acidME6497665282900-1.1419818-
4-hydroxypelargonicacid4-Hydroxypelargonic acidME649767134653-1.1687995-
4-Hydroxypyridine4-PyridoneME649768--0.83994824-
4Z,7Z,10Z,13Z-eicosatetraenoicacid4Z,7Z,10Z,13Z-Eicosatetraenoic acidME6497695312539-1.03782-
5-[2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethyl...-ME649777--0.8247673-
5-[2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethyl...-ME649778--1.9758611-
5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethyl-Pen...-ME649772--1.1093004-
5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethyl-Pen...-ME649773--1.2524415-
5,6-Dihydrouridine5,6-DihydrouridineME64977494312-1.7671926-
5,7-nonadienoicacid5,7-Nonadienoic acidME649775--1.2906189-
5,8-Dihydroxy-3,4-dihydrocarbostyril5,8-Dihydroxy-3,4-dihydrocarbostyrilME649776151565-3.0330853-
5&946;-CHOLANICACID-3&945;,12&945;-DIOLN-(2-SULPHO...-ME649770--3.1585252-
5&946;-CHOLANICACID-3&945;,12&945;-DIOLN-(2-SULPHO...-ME649771--3.2472885-
5beta-Androstan-3alpha-ol-17-onesulfate5beta-Androstan-3alpha-ol-17-one sulfateME649779--0.90735763-
(5E,10E)-19-(3-carboxylpropyl)vitaminD3/(5E,10E)-1...-ME6496529547598-1.0720414-
(5E,10Z)-19-fluoro-1alpha-hydroxyvitamin-D3/(5E,10...-ME6496539547416-1.101268-
5-octadecylenicacid-1.97789876-Octadecylenic acidME649785--1.9778987-
5-oxo-7-decynoicacid5-Oxo-7-Decynoic acidME6497865312701-1.1264654-
5-tert-Butyl-4-hydroxymethylfuran-2-carboxylicacid-ME649787--1.2865409-
6-hydroxy-2-hexynoicacid6-Hydroxy-2-hexynoic acidME6497885312826-1.3172461-
(6S)-1alpha,25-dihydroxyvitaminD36,19-sulfurdioxid...-ME6496549547454-0.83305955-
7alpha-Hydroxy-3,12-dioxochola-1,4-dien-24-oicAcid7alpha-Hydroxy-3,12-dioxochola-1,4-dien-24-oic acidME6497905284135-0.97457534-
7-Hydroxymethotrexate7-HydroxymethotrexateME6497935385077-2.02745-
7-Hydroxyoctanoicacid7-Hydroxyoctanoic acidME649794167627-1.1837934-
7-hydroxyTetranorIloprost-ME649795--2.7332869-
7-palmitoleicacid7-Palmitoleic acidME6497965282744-1.0476359-
9,12,14-octadecatrienoicacid9,12,14-Octadecatrienoic acidME6497975282821-1.045978-
9,12-dioxo-dodecanoicacid9,12-Dioxo-dodecanoic acidME649798--1.1447043-
9,12-dioxo-dodecanoicacid-1.25523829,12-Dioxo-dodecanoic acidME649799--1.2552382-
9,13-dihydroxy-11-octadecenoicacid9,13-DiHOME(11)ME6498005282960-1.094612-
9-hydroxy-5Z-nonenoicacid9-Hydroxy-5Z-nonenoic acidME6498015312793-1.1237096-
9-lauroleicacid9-Dodecenoic acidME6498035282733-1.0935645-
AcenocoumarolAcenocoumarolME64980554676537-0.7463348-
AcipimoxAcipimoxME64981139880-2.1734312-
AdriamycinoneAdriamycinoneME64981372401-2.0462294-
a-hydroxybutyrate2-Hydroxybutyric acidME649814--1.5372396-
a-hydroxybutyrate-1.97511522-Hydroxybutyric acidME649815--1.9751152-
a-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME649816--2.8561862-
AlaMetLysAla-Met-LysME649817--5.7495112-
AlaPheTrpAla-Phe-TrpME649818--1.1986392-
alpha-hydroxyisobutyrate2-Hydroxyisobutyric acidME64982311671-1.3960711-
alpha-hydroxyisobutyrate-2.68374632-Hydroxyisobutyric acidME64982411671-2.6837463-
alpha-hydroxyisobutyrate-2.9095062-Hydroxyisobutyric acidME64982511671-2.909506-
altretamineAltretamineME6498262123-1.1276245-
ANGOLENSICACID,METHYLESTER-ME649827--0.9832484-
Apionicacid-ME649829--1.6099983-
ArbekacinArbekacinME64983068682-1.0518692-
ArgPheArgArg-Phe-ArgME649831--5.422476-
AsnThrPheAsn-Thr-PheME649832--1.0449896-
AsnTyrMetAsn-Tyr-MetME649833--1.1189972-
AspAsnGluAsp-Asn-GluME649834--5.1899123-
b-D-Mannose6-phosphate-ME649836--5.8401194-
Benzenemethanol,2-(2-aminopropoxy)-3-methyl--ME649838--1.1501678-
Benzenemethanol,2-(2-aminopropoxy)-3-methyl--1.270...-ME649839--1.2709796-
bicyclo-PGE2Bicyclo-PGE2ME6498455283043-1.115684-
Bifemelane(M4)-ME649846--0.78890985-
B-ureidoisobutyricacid-ME649852--5.1901855-
B-ureidoisobutyricacid-6.84278-ME649853--6.84278-
CastasteroneCastasteroneME649854133534-1.071958-
CysTyrCysCys-Tyr-CysME649863--1.632185-
D1-2-Hydroxymethylethisterone-ME649864--0.942549-
D1-2-Hydroxymethylethisterone-1.2735462-ME649865--1.2735462-
D1-2-Hydroxymethylethisterone-1.9748375-ME649866--1.9748375-
D1-2-Hydroxymethylethisterone-2.0968213-ME649867--2.0968213-
D1-2-Hydroxymethylethisterone-2.831552-ME649868--2.831552-
DEACETYLGEDUNINDeacetylgeduninME6498693034112-1.0943528-
DesmosineDesmosineME64987225435-5.347451-
D-HomoserineD-HomoserineME6498742724170-3.758797-
D-Homoserine-6.4196935D-HomoserineME6498752724170-6.4196935-
DIACERINDiacerinME64987626248-1.1384807-
DimethylmalonicacidDimethylmalonic acidME64988311686-1.6643486-
Dodecaprenylphosphate-galacturonicacidDodecaprenyl phosphate-galacturonic acidME64988624779569-1.0692749-
D-PhenyllacticacidL-3-Phenyllactic acidME649887--1.1424824-
EPIAFZELECHINTRIMETHYLETHER-ME649897--1.0149965-
Erythrono-1,4-lactoneErythrono-1,4-lactoneME6498985325915-1.8614404-
FluoresceinFluoresceinME6499013383-1.2065514-
GemfibrozilM2GemfibrozilME649904--1.0981345-
Glc-GP(18:0/20:4(5Z,8Z,11Z,14Z))-ME6499069776846-4.3817167-
GlnTrpGlnGln-Trp-GlnME649907--1.0953764-
GlucoheptonicacidGlucoheptonic acidME64990825588-1.6471126-
Glucoheptonicacid-5.512869Glucoheptonic acidME64990925588-5.512869-
GluTyrTrpGlu-Tyr-TrpME649914--1.4069428-
GlyAsnTyrGly-Asn-TyrME649915--5.634333-
GlycoursodeoxycholicacidGlycoursodeoxycholic acidME64992012310288-4.6477585-
Glycoursodeoxycholicacid-4.8044558Glycoursodeoxycholic acidME64992112310288-4.8044558-
GlyGlyAspGly-Gly-AspME649922--0.959878-
GlyHisGly-HisME649923--1.7450609-
GPEtn(16:0/18:2(9Z,12Z))PE 16:0/18:2(9Z,12Z)*ME649924--5.1730466-
GPEtn(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PE 16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)*ME649925--4.4588428-
GPEtn(18:0/0:0)LPE 18:0/0:0ME649926--6.507434-
GPEtn(18:0/18:3(9Z,12Z,15Z))[U]PE 18:0/18:3(9Z,12Z,15Z)*ME649927--4.511561-
GPEtn(18:0/20:4(5Z,8Z,11Z,14Z))[U]PE 18:0/20:4(5Z,8Z,11Z,14Z)*ME649928--4.451278-
GPEtn(18:0/20:4(5Z,8Z,11Z,14Z))[U]-5.053175PE 18:0/20:4(5Z,8Z,11Z,14Z)*ME649929--5.053175-
GPEtn(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PE 18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)*ME649930--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)*ME649931--4.432728-
GPEtnNMe(16:0/18:1(9Z))-ME649934--5.1664915-
GPEtnNMe(18:1(9Z)/18:1(9Z))[U]-ME649935--5.1252074-
GPEtn(O-16:0/22:5(4Z,7Z,10Z,13Z,16Z))PE O-16:0/22:5(4Z,7Z,10Z,13Z,16Z)*ME649932--4.998763-
GPEtn(O-16:0/22:5(4Z,7Z,10Z,13Z,16Z))-4.396363PE O-16:0/22:5(4Z,7Z,10Z,13Z,16Z)*ME649933--4.396363-
GPGro(17:0/20:4(5Z,8Z,11Z,14Z))PG 17:0/20:4(5Z,8Z,11Z,14Z)*ME649936--5.1280026-
GPSer(18:0/20:4(5Z,8Z,11Z,14Z))PS 18:0/20:4(5Z,8Z,11Z,14Z)*ME649937--5.1282353-
GPSer(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PS 18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)*ME649938--5.05643-
HisAspHis-AspME649941--2.85199-
HYDROLYSISPRODUCTOFBUSSEIN-ME649943--2.0484884-
HYDROLYSISPRODUCTOFBUSSEIN-1.1705549-ME649944--1.1705549-
IndoxylsulfuricacidIndoxyl sulfateME64996010258-0.7976442-
IsoacitretinIsoacitretinME6499616437841-0.66905-
Isoacitretin-0.9586385IsoacitretinME6499626437841-0.9586385-
Isoacitretin-1.2870859IsoacitretinME6499636437841-1.2870859-
Isoacitretin-1.4615195IsoacitretinME6499646437841-1.4615195-
Isoacitretin-1.974581IsoacitretinME6499656437841-1.974581-
Isoacitretin-2.0960872IsoacitretinME6499666437841-2.0960872-
Isoacitretin-2.8331037IsoacitretinME6499676437841-2.8331037-
IsoquinolineN-oxide-ME649969--1.1098107-
KARANJINKaranjinME649970100633-0.7166453-
LactoneofPGF-MUM-ME649976--1.0661861-
LeuGluGlnLeu-Glu-GlnME649978--1.0957959-
LysCysHisLys-Cys-HisME649988--0.9695936-
MERBROMIN-ME649990441373-5.484541-
MetHisLysMet-His-LysME649992--0.97909003-
MetThrGlyMet-Thr-GlyME649998--5.7513504-
Mono-N-depropylprobenecid-ME649999--2.0528283-
m-Salicylicacid3-Hydroxybenzoic acidME650000--0.83499223-
m-Salicylicacid-0.91992913-Hydroxybenzoic acidME650001--0.9199291-
m-Salicylicacid-0.98204593-Hydroxybenzoic acidME650002--0.9820459-
m-Salicylicacid-1.20436933-Hydroxybenzoic acidME650003--1.2043693-
N-Acetyl-5-aminosalicylicacid-ME650008--2.0751219-
N-Acetyl-5-aminosalicylicacid-3.4608338-ME650009--3.4608338-
N-Acetyl-5-aminosalicylicacid-3.5709836-ME650010--3.5709836-
N-Acetyl-5-aminosalicylicacid-3.7375138-ME650011--3.7375138-
N-Acetyl-5-hydroxysulfapyridine-ME650012--1.6307651-
N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine-ME650017--5.1902246-
O-BENZYL-l-SERINE-ME65001978457-1.0381427-
O-DesmethylnaproxenO-DesmethylnaproxenME650020162920-0.79811-
O-Desmethylnaproxen-1.3922814O-DesmethylnaproxenME650021162920-1.3922814-
O-Desmethylnaproxen-1.5370189O-DesmethylnaproxenME650022162920-1.5370189-
OLEANDRINOleandrinME650023261943-1.0416644-
Oxolan-3-oneOxolan-3-oneME650024529392-1.9681368-
OXOLINICACIDOxolinicacidME65002518972857-5.831707-
OXOLINICACID-0.71193755OxolinicacidME65002618972857-0.71193755-
PhePheTrpPhe-Phe-TrpME650037--1.0454314-
p-Hydroxyphenylbutazoneglucuronide-ME650040--1.1293881-
PRISTIMEROLPristimerolME65004424861846-0.8229761-
Propionylglycinemethylester-ME650046--2.0610285-
PyrazinoicacidPyrazine-2-carboxylic ccidME65005257429767-2.0221958-
PyrocatecholsulfateCatechol sulfateME6500563083879-0.7170893-
PYROGALLIN1,2,3-TrihydroxybenzeneME650057--1.9652464-
QUERCETINTETRAMETHYL(5,7,3',4')ETHER-ME650061--0.85178286-
Rimiterol-ME65006470685132-2.3007023-
SAPPANONEA7-METHYLETHER-ME650065--2.8755538-
SerArgAlaSer-Arg-AlaME650067--3.184251-
SerAspGlySer-Asp-GlyME650068--5.640385-
SerLysMetSer-Lys-MetME650069--5.6342783-
Sulfadoxinesuflate-ME650078--1.4081211-
SULFAGUANIDINESulfaguanidineME6500795324-0.76679707-
SulfolithocholicacidLithocholic acid sulfateME650085451489-0.90677226-
TetracosanedioicacidTetracosanedioic acidME6500912724554-1.0499178-
TetrahydrofuranTetrahydrofuranME6500928028-2.6385953-
TetranorIloprost-ME650093--1.1252035-
ThrSerGlnThr-Ser-GlnME650095--5.821634-
TrpHisIleTrp-His-IleME650096--0.8830445-
TrpLysTrpTrp-Lys-TrpME650097--0.7181591-
TrpLysTrp-1.0524514Trp-Lys-TrpME650098--1.0524514-
TrpTyrTyrTrp-Tyr-TyrME650099--1.1572134-
TUBAICACID-ME650101--1.9707192-
TuberonicacidTuberonic acidME6501026443968-1.1591611-
TyrArgLeuTyr-Arg-LeuME650103--3.7356267-
VD2656-ME65011024779636-3.518252-
Veratricacid3,4-Dimethoxybenzoic acidME6501117121-2.9190083-


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