MetaboLightsapplication/xmlftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS8030/m_MTBLS8030_LC-MS_positive_reverse-phase_v2_maf.tsvftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS8030/m_MTBLS8030_LC-MS_negative_reverse-phase_v2_maf.tsvftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS8030/a_MTBLS8030_LC-MS_negative_reverse-phase.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS8030/a_MTBLS8030_LC-MS_positive_reverse-phase.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS8030/s_MTBLS8030.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS8030/i_Investigation.txtprimaryOK200ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS8030<p> Identified metabolites were annotated using KEGG Compound database (http://www.kegg.jp/kegg/compound/), annotated metabolites were then mapped to KEGG Pathway database (http://www.kegg.jp/kegg/pathway.html).</p>MetaboLightsPublicLiquid Chromatography MS - negative - reverse-phaseLiquid Chromatography MS - positive - reverse-phase<p> All samples were for two LC/MS methods. One aliquot was analyzed using positive ion conditions and was eluted from T3 column (Waters ACQUITY Premier HSS T3 Column 1.8 µm, 2.1 mm all_fetch_status all_status eb_eye_copy_status eb_eye_entry_counts eb_eye_fetch_status eb_eye_metabolights_complete.xml eb_eye_metabolights_compounds.copy eb_eye_metabolights_compounds.xml eb_eye_metabolights_studies.copy e_fetch_status europe_PMC_metabolights_studies.copy europe_PMC_metabolights_studies.xml head.xml studies.copy study.xml tail.xml thomsonreuters_metabolights_studies.copy thomsonreuters_metabolights_studies.xml 100 mm) using 0.1 % formic acid in water as solvent A and 0.1 % formic acid in acetonitrile as solvent B in the following gradient: 5 to 20 % in 2 min, increased to 60 % in the following 3 mins, increased to 99 % in 1 min and held for 1.5 min, then come back to 5 % mobile phase B witnin 0.1 min, held for 2.4 min. The analytical conditions were as follows, column temperature, 40 °C; flow rate, 0.4 mL/min; injection volume, 3 μL; Another aliquot was using negative ion conditions and was the same as the elution gradient of positive mode.</p>Metabolomic profiling of jejunal samples from ETEC-challenged yak calves supplemented with Pediococcus pentosaceus NQ0729.Southwest University of Science and TechnologyXinhong ZhouJejunum tissuemass spectrometry assay<p> The sample stored at -80 °C refrigerator was thawed on ice. The sample was grinded with liquid nitrogen. A 400 μL solution (Methanol : Water = 7:3, V/V) containing internal standard was added into 20 mg grinded sample, and shaked at 1500 rpm for 5 min. After placing on ice for 15 min. the sample was centrifuged at 12000 rpm for 10 min (4 °C). A 300 μL of supernatant was collected and placed in -20 °C for 30 min. The sample was then centrifuged at 12000 rpm for 3 min (4 °C). A 200 μL aliquots of supernatant were transferred for LC-MS analysis.</p>Bos grunnienshttps://www.ebi.ac.uk/metabolights/MTBLS8030Yanbin Zhu. Gansu Agricultural University. zhouxinhong97@163.com.<p>Unsupervised PCA (principal component analysis) was performed by statistics function prcomp within R (www.r-project.org). The data were processed by UV(unit variance scaling)&nbsp;before PCA.</p><p>1.1.1.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Hierarchical Cluster Analysis and Pearson Correlation Coefficients</p><p>The HCA (hierarchical cluster analysis) results of samples and metabolites were presented as heatmaps with dendrograms, while pearson correlation coefficients (PCC) between samples were caculated by the cor function in R and presented as only heatmaps. Both HCA and PCC were carried out by R package ComplexHeatmap. For HCA, normalized signal intensities of metabolites (unit variance scaling) are visualized as a color spectrum.</p><p>1.1.2.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Differential metabolites selected</p><p>For two-group analysis, differential metabolites were determined by VIP (VIP &gt; 1) and P-value (P-value &lt; 0.05, Student’s t test). For multi-group analysis, differential metabolites were determined by VIP (VIP &gt; 1) and P-value (P-value &lt; 0.05, ANOVA). VIP values were extracted from OPLS-DA result, which also contain score plots and permutation plots, was generated using R package MetaboAnalystR. The data were processed by log2&nbsp;transformation and Zero-centered before OPLS-DA. In order to avoid overfitting, a permutation test (200 permutations) was performed.</p>Treatmentzhouxinhong97@163.com<p>Jejunal samples were collected from yak calves at the end of the animal trial. Briefly, yak calves were anesthetized and euthanized according to the approved animal experimental protocol. The abdominal cavity was opened immediately, and jejunal samples were collected under aseptic conditions. Jejunal contents or jejunal tissues were rapidly transferred into sterile cryogenic tubes, snap-frozen in liquid nitrogen, and stored at −80 °C until shipment. Samples were transported to the mass spectrometry company on dry ice for LC-MS/MS-based metabolomic analysis.</p>MetabolomicsThermo Scientific Vanquish UHPLC SystemMetabolomicsBos grunniensPediococcus pentosaceusuntargeted analysisThermo Scientific Q Exactive HF-Xexperimental blankJejunum tissueuntargeted metabolite profilingThermo Scientific Vanquish UHPLC SystemMetabolomicsBos grunniensPediococcus pentosaceusuntargeted analysisThermo Scientific Q Exactive HF-Xexperimental blankJejunum tissueuntargeted metabolite profiling<p> All the methods alternated between full scan MS and data dependent MSn scans using dynamic exclusion. MS analyses were carried out using electrospray ionization in the positive ion mode and negative ion mode using full scan analysis over m/z 70-1000 at 60000 resolution. Additional MS settings are: ion spray voltage, 3.8 KV or 3.4 KV in positive or negative modes, respevtively; Sheath gas (Arb), 60; Aux gas, 20; Ion transfer tube temperature, 320 °C; Vaporizer temperature, 350 °C; Collision energy, 30,40,50 V; Top N vs Top speed, 10.</p>4,6-Dinitro-O-cresol4-HydroxynonenalDiethyl hydrogen phosphateDL-2-Aminooctanoic acidUridine-5'-diphosphatecis-3-Hexenyl pyruvateAcetoxyacetonePyrocatecholalphLinolenic acid2',3'-Cyclic UMPAlantolactoneDStearoyl-3-SN-phosphatidylethanolamineCytidine-5'-monophosphate3-Butyl-4-methylphenol(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphateMethyl 7-ep12-hydroxyjasmonate glucosideKinetinMethapyrileneAltretamineKetoleucine5,6-Dihydroxyindole-2-carboxylic acidUridine 5'-triphosphategammLinolenic AcidSethoxydimIminodiacetic acidGabazineAmitrazDG(8:0_8:0_0:0)2,6-DimethoxyphenolAdenosine-2'-5'-diphosphateTosyl-L-lysine chloromethyl ketoneD1-propenyl sulfide1-Hydroxy-2-naphthoic acidCys-Ser4-(Phosphooxymethyl)-2-furancarboxaldehyde4-Hydroxybenzaldehyde4-AminoazobenzeneCyclohexylamineLPC(15:0_0:0)Chimyl alcohol(2E,8E)-Piperamide-C9:2NorgestimateBafetinibalphAMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACIDN-Oleoyl-L-SerineIlexolide AGammCaprolactone3a,7b,12Trihydroxyoxocholanyl-GlycineMevalonic acid9-Octadecynoic acidthromboxane B22-Chloro-1-propanolDihydrocitronellal(9E,11E)-Octadecadienoic acidCaffeic acidNovamethymycinHexadecylamine2,6-Diisopropylnaphthalene2-(4-Hydroxyphenyl)naphthalic anhydrideGln-Leu1-(8Z,11Z,14Z-eicosatrienoyl)-glycero-3-phosphateAdenosine-5'-diphosphateDihydro-4,4-dimethyl-2,3-Furandione4-Acetamidobenzoic acidbetMuricholic acidSalicylamideNorvisnagin2-Diethylaminoethanol3-Hydroxydodecanedioic acidThiazolidine-4-carboxylic acidPantothenic acidEthiofencarbAlanyleucine3-[(2-Hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoic acid6-BenzylaminopurineGlyceraldehydeUrsodeoxycholic acid 3-sulfate(4S,5S)-5-Hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acidPC(18:0_P-16:0)Glyuranolidecis-1,2-Dihydro-3-ethylcatecholPteleineSuccinyladenosineDalcetrapib3-Nitrophenylhydrazine(2R)-2-azaniumyl-3-(methylsulfanyl)propanoateMetalaxyl2,3-Dimercapto-1-propanesulfonic acidCamboginol2-(3,4-Dimethoxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one(2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid2,4,5-TrimethyloxazolePentoxyl[8-(2-Acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] propanoate4-MethoxybenzaldehydeMephedrone13,14-Dihydro-15-keto-PGE2PyridineEthyl N-acetyl-L-tyrosinate2-(((R)-2,3-Dihydroxypropyl)phosphoryloxy)-N,N,N-trimethylethanaminium¦Ä-Valerolactam16-HydroxytabersonineLyxo-2-HexuloseFluvoxamine3-Methyladenine3-Hydroxybenzoic acid4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-oneFuranIndoleLificiguatAvocadyneNorpropoxypheneIsocitric acid2,5-Dichloro-1,4-benzoquinonexTetrahydro-6-propyl-2H-pyran-2-onePlumbagin(Z)-Cinnamyl acetate3-Methyloxindole2-Acetyl-5-methylpyridine2-Methyl-3-(methylthio)pyrazineTagatose2,4,6-Triethyl-1,3,5-trioxaneo-Cresol2,6-Diamino-7-hydroxy-azelaic acidPebulate2-BenzylideneheptanalAdenosineLPA(18:2_0:0)DihydroactinidiolideN-palmitoyl phenylalanine(E)-1-Propene-1-sulfenic acidL-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acidPro-IleCathinonePiceidEthoxysulfuron1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamideAcitretinPeracetic acid3-Hydroxytetradecanedioic acidPrecocene IIMethylacetoacetic acidBenzenePS(22:4_22:5)SchradanDeoxyinosine diphosphate5-MethylcytosineDipiperamide ASuccinaldehydeChinomethionat5,5'-Dehydrodivanillate2-Azaniumyl-5-(carbamoylamino)pentanoateIsoproterenol2(3H)-FuranoneD-erythritol 1-phosphateDocosahexaenoic acidUridine diphosphate glucosePhytanic acidPinosylvinN-Acetyl-L-tyrosine2-Methyl-D-serineMG(18:1_0:0_0:0)Carbendazim(S)-10,16-Dihydroxyhexadecanoic acidIndole-3-glycerol phosphateTrp-glu(1S-cis)-2-Methyl-5-(1-methylvinyl)-2-cyclohexen-1-yl acetateThreonineCerberinTetraacetylethylenediamine1,3-ButadieneNicotinamide ribosideTetrahydroharman-3-carboxylic acidHis-SerGlycerophosphorylethanolamineN(6)-(dimethylallyl)adenosine 5'-monophosphateLysine3alpha,7alpha,12alpha,26,27-Pentahydroxy-5betcholestane 26-sulfateDipropyl trisulfideBenzenesulfonimidic acid1-Oleoyl-2-myristoyl-sn-glycero-3-phosphocholinePhenylacetaldehydeLPC(18:0_0:0)Geranyl acetate5,6,7,8-Tetrahydro-4-methylquinolineLophotoxin2-OleoylglycerophosphocholineBufotalinErythrono-1,4-lactoneQuinmeracNADHTetrahydrocortisol1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamineTaurolithocholic acidPetroselinic acid(1R,2R,4R)-1,8-Epoxy-p-menthane-2,4-diol3-methoxybenzene-1,2-diolN-[2-(1H-Indol-3-yl)ethyl]docosanamideN-AcetylarylamineMethanol, (methyl-ONN-azoxy)-7-Methylguanine3-Hydroxy-3-methyloxindoleSerratineNicotine imineDesmedipham2-UndecanoneMaleamic acid19-NoretiocholanoloneDesogestrelN-(2-hydroxyethyl)icosanamidealphPC-M6Benzeneacetonitrile4-Hydroxymethamphetamine1-Octadecylglycerone 3-phosphateN4-AcetylaminobutanalGeroquinolPhe-ValPipecolic acid(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid(2S)-4-[(E)-2-(carboxymethylamino)vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid4-Hydroxyphenyl thiocyanate(5R)-5-methoxypyrrolidin-2-oneN-Acetylimidazole16alphBromo-17betestradiolGlucose 6-phosphate2'-Deoxyuridine(8R,9R,10R,13S,14R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-oneCarnitine C5:1Indole-3-carboxaldehydeStearic acidTretinoinAmidithion(1S,2R)-3-Methylcyclohex3,5-diene-1,2-diolSinalbin A2-Hydroxycaproic acidIsovalineDG(16:0_22:1_0:0)AdrenosteroneCinnamyl alcoholPolymannoseCarnitineHydroquinoneGeranic acid9-RiburonosylhypoxanthineO-acetyl-L-serine2,4-DimethylthiazoleTaurochenodeoxycholic acid2'-Deoxyadenosine-5'-monophosphate5-Chloro-1-(piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-oneProstaglandin I2MolybdateGuanidine5-Methoxyindoleacetate2-Amino-3-hydroxy-4-methylbenzoyl-AMPTestosterone enanthatePC(18:0_18:2)Cyclopentanethiol16-OxosteroidPiperolein BTiludronic AcidCycloprotobuxine CEmpenthrinAdenosine-5'-triphosphate4-Hydroxybenzyl alcohol13,16,19-Docosatrienoic acidThymineArginyl-HistidineDocosanedioic acidIsopropylpyrazine1,2,3-TrichlorobenzenePelargonic acidD-Ribose3alpha,17alphDihydroxy-5betpregnan-20-one2-FurancarboxaldehydeCastacrenin CMaleic hydrazideEthyl pentadecanoateN-PalmitoylglycineDicrotophos5,8,11-Eicosatrienoic acid, 14,15-dihydroxy-, -gammButyrolactoneJanthitrem BHydrocinnamic acidp-Cresol sulfateArachidic acidZapotidineZinniolMatromycinProbucol7-Chloro-2-dibenzofuranol2-HydroxybenzaldehydePirbuterolbetD-3-Ribofuranosyluric acid2-(Dimethylamino)acetonitrile1,6-dO-phosphono-betD-fructofuranoseCarnitine C12:1Carnitine C12:0TrimethobenzamideN-Cyclobutylmethyl-14-hydroxydihydronormorphineDidemethylcitalopram8-Amino-7-oxononanoic acidCyclododecanone4-AminophenolVerruculogenSulfoglycolithocholateTrigonellineBenzenesulfonic acid, undecyl-2-Methyl-4-(pyridin-3-ylethynyl)thiazole2,5-Diamino-6-hydroxy-4-(5-phosphoribosylamino)pyrimidineN-Acetyl-D-glucosamineHematoporphyrinN-Propionylglycine3-Azaniumyl-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoateHydroxyecdysone2,5-DiethyltetrahydrofuranMG(18:2_0:0_0:0)1-Deoxy-D-altro-heptulose 7-phosphate4'-Chloroacetophenone2-Amino-3-oxoadipateEthyl butylacetylaminopropionateGuanosine-5'-monophosphateGuanethidinecis-11-Eicosenoic acidAngelic acidSarcostincis-Acetylacrylic acidGlycerophospho-N-Oleoyl Ethanolamine2-Naphthalenesulfonic acidDN-acetylchitobioseIditolO-Carbamoyl-L-serinePyrrole-2-carboxylic acidEthyl icosapentate9,10-EpOMEBioresmethrinStylisterol CDiammonium ethylenebis(dithiocarbamate)1,2-Diacylglycerol-LD-PE-poolRetinol acetate2-Aminobutyric acidQuinaldic acid5-Methylthiopentanaldoxime1-(13Z,16Z-docosadienoyl)-2-tetradecanoyl-glycero-3-phosphoserineOctopamineCMP-N-glycoloyl-betneuraminic acidCarnitine C6:1Carnitine C6:01-(9Z-octadecenoyl)-sn-glycero-3-phosphoserineCurcumolDopamine17-Hydroxylinolenic acidObeticholic acidBrevianamide FC24:1 SphingomyelinSorbitan monopalmitatexDihydro-2-methyl-3(2H)-thiophenoneEpiandrosteroneFFA(22:5)TestosteroneSer-ArgEicosadienoic acidPalmitoyl SerinolTyr-AlaN-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosineEicosapentaenoic acid3-Oxo-octanoic acid (2-oxo-tetrahydro-furan-3-YL)-amideVidarabine5-phospho-alphD-ribose cyclic-1,2-phosphateIminoaspartic acid2,4-Hexadienoic acidCinnamaldehydep-Phenetidine2-Hydroxy-4-methylpentanoic acidCrotonic acidCuminaldehyde1-Palmitoyl-2-oleoyl-sn-glycerolAdipostatin ACreatineRobustineo-Methoxyphenyl sulfate4',5,7-TrimethoxyflavoneAjugalactoneOxandroloneOxiglutatione1,4,7-TriazacyclononaneLPC(0:0_22:4)PE(18:0_20:4)TRIAZIQUONE2-AcetylthiazoleAsp-AsnDihydro-4-mercapto-3(2H)-furanoneTyr-Asp5-Chloro-2-hydroxy-p-benzoquinoneBexarotene4-Ethylphenyl sulfateGrevillolN2,N2-Dimethylguanosine12-Hydroxy-12-octadecanoylcarnitine22-Oxodocosanoic acidCyanuric acidHydroxyquinolineTricin 7-glucuronosidePolypropylene glycol (m w 1,200-3,000)Acetohydroxamic Acid5betCholestane-3alpha,7alpha,12alphtriolL-Cysteine, S-propyl-deltHexanolactoneAdipic acidDephospho-CoA5-Hydroxyisourate3-AcetylthiopheneTiliacorineApiitolN-Nitroso-N-methylureaGDP-L-fucoseGeranylbenzoquinone2-Hydroxy-4-imino-2,5-cyclohexadienone2-Hydroxy-3-(phosphonooxy)propyl stearateFaicarMethylgingerolUndecylenic acid4-HydroxytamoxifenXanthopterin-B2Zerumbone4-Methyl-1-phenyl-2-pentanolSpirotaccagenin6-Acetamidohexanoic acidCanrenonep-Isopropyl-alphmethylstyreneCalpeptin12-HOMEAceglutamideUridine-5'-diphospho-N-acetylgalactosamine disodium saltAmobarbitalArg-Thr1,2,3-Propanetricarboxylic acidN,N-DiethylglycineN-Acetyl-L-phenylalanineFFA(10:0)1-Hexadecanoyl-sn-glycero-3-phosphoethanolamineDihydroxyacetone phosphate3-Hydroxyglutaric acid1-(Ammoniomethyl)cycloheaxaneacetate3-Hydroxypropenoatesn-Glycerol 3-phosphate[(2R)-3-hydroxy-2-(octadecanoyloxy)propoxy]phosphonic acidp-Cresol glucuronideFenhexamidAlanyllactateDimethyl fumarate2,4-Diaminobutyric acidCarnitine C16:24-Hydroxycinnamic acidCarnitine C16:14-Oxo-4-(pyridin-3-yl)butanalVitamin KTyramine3-Methyl-2-phenylbutanalPS(18:0_20:4)(R)-Mevalonic acid-5-pyrophosphate12-Hydroxydodecanoic acidANTHRACENE(S)-Methylmalonic acid semialdehyde2-Nitro-P-phenylenediamine4-Hydroxybenzyl isothiocyanate5,6-dihydroxy-3-methylquinolin-2(1H)-one2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine(20E)-7-butyl-11,16,23,24,25-pentahydroxy-10,19,20-trimethyl-15-methylidene-8,13,28,29-tetraoxatetracyclo[22.3.1.13,6.012,14]nonacos-20-ene-9,18-dioneN,N'-dinitrosopiperazine(5Z,7E)-(3S,23S)-24-oxo-9,10-seco-5,7,10(19)-cholestatriene-3,23,25-triol 23-D-glucuronideNeuraminic acid3-Hexenedioic acid1-stearoyl-sn-glycero-3-phospho-1D-myo-inositolDihydroroseosideAla-Ser2-Ethyl-3-propylacroleinChlorthiamid3-Methylglutaric acidPE(P-18:0_22:6)Butoconazole2alph(Hydroxymethyl)-17-methy5alphandrostane-3beta,17betdiolLPC(20:4_0:0)2,5-Dimethyl-3(2H)-furanoneSuccinic acid semialdehyde5'-phosphoribosyl-N-formylglycinamideAvermectin B1a aglyconeN-Propionylimidazole3-Hydroxyoctanoic acidKynurenine4-Methyleneproline4-Hydroxy-4-methyltetrahydro-2H-pyran-2-oneHydroxyphenyllactic acidIsobergaptol1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]pyridinium(3-Carboxy-3-oxopropyl)(hydroxy)oxophosphaniumAlanineLevulinic acid(4S)-4-[-octadec9,12,15-trienoyloxy]-4-(trimethylazaniumyl)butanoateLinoelaidic acid(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrolAzulene4-Hydroperoxy-2-nonenalIndolylmethylthiohydroximate(Carboxymethoxy)succinic acidCholinePhysoperuvineDiethatyl-ethylAsparagineLPS(22:6)4,5-Dihydro-5-methyl-3-thiophenethiolBromomethane2,3-DihydrobenzofuranL-Ascorbate 6-phosphateTrandolaprilatTricrozarin A2-amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-oneNicotinic acid2-(2-Methylpropoxy)naphthalene1-[2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acidProstaglandin D2-1-glyceryl ester1,3,5-Trichloro-2-methoxybenzeneRepaglinide aromatic aminePrenol2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acidN-Carbamoylsarcosine(2-Amino-1-hydroxyethyl)phosphonic acid2-hydroxyacrylic AcidN-lactoyl-MethionineNandrolone2-Ethyl-4-hydroxy-5-methyl-3(2H)-furanone8-Hydroxyguanine1-Methyl-3-(2-methyl-2-propenyl)-cyclopentanePov-pc4-Methoxy-2,4-dioxobutanoic acidFucitol16-Oxohexadecanoic acidGlufosinate2-Furoic acidN-Methyl-aminoisobutyric acidGlycyl-L-leucineSwertiamarinPro-Asn1-MethylpyrroliniumFasoracetamDimethyl sulfoxideAmodiaquine1-Phenyl-1,3-eicosanedioneMethyl acetatePyruvaldehydeLipoic acidIsohumulinone ADL-CarbidopaDeoxycytidine diphosphateO-Phosphorylhydroxylamine2,3-Dihydroxy-1,4-dithiobutaneLeucineMethyl oleateFesoterodine(S)-Mandelic acid O-betD-GlucopyranosideCitramalic acid1,3,7-Trimethyl-5-hydroxyisourateEpsilon-caprolactamp-Aminobenzoic acid3-Amino-2,3-dihydrobenzoic acidGanoderenic acid E,,-Trimethyl-L-lysine2-Hydroxymyristic acid1-Methoxypyrene1,4-NaphthoquinoneIndolmycinHexadecenoic acidAllyl methyl sulfone3-Guanidinopropionic acidDethiobiotin2-(4-Hydroxyphenyl)-5,6,7,8-tetramethoxy-2,3-dihydro-4H-chromen-4-one4-HeptylphenolGlycolaldehydeTrp-AspPaclobutrazolIndole-3-carboxylic acidCyclopentadiene1-Heptadecanoyl-sn-glycero-3-phosphocholineFenbufenEstrone1-Pentadecanoyl-glycero-3-phosphateGlycyl-L-phenylalanine1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine2-Aminoacetophenone5-MethoxytryptopholPropiomazineEnantio-PAF C-16Thr-PhePalustrineLipoxin B42-Acetamido-3-methylbutanoic acid2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediolIsoguvacine(S1)-Methoxy-3-heptanethiolMebendazoleConiferyl alcoholStearoylcarnitineGlu-LeuD-Dencichin1-(11Z-eicosenoyl)-glycero-3-phosphateBW-A868CLamivudine-monophosphatePC£¨18:0_20:4£©Semidehydroascorbic acidCholesteryl acetate2-Methylbenzoic acid2-Methyl-1-methylthio-2-buteneEthionamide Sulfoxide7,3'-Dihydroxy-4'-methoxy-8-methylflavan2,3-dinor-8-epi-prostaglandin F2alpha3-alpha,20-alphDihydroxy-5-betpregnane 3-glucuronideGlutamylglutamineMedica 165-Pentyl-1,4-dioxan-2-one1-Methylxanthine2-PhenylphenolL-4-hydroxy-2-oxoglutaric acid2-O-(alphD-glucosyl)-sn-glycerol 3-phosphateMesaconic acidPhenazine-1,6-dicarboxylic acid3,4,5-trihydroxy-6-(1H-indole-3-carbonyloxy)oxane-2-carboxylic acidL-Aspartyl-L-phenylalanineTriacetic acid2-chloro-1-[(2S,3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanoneTriethylene glycol monomethyl ether1,2,3-Trihydroxybenzenem-Chlorobenzoic acidL-Glutaminyl-L-tryptophanButyrylcarnitineCerivastatin20-DihydrodydrogesteroneUreidopropionic acidalph(Hydroxymethyl)serineDesmethylastemizole2-HydroxyquinolineSulbentineDicyclomineEstriolEugenyl benzoate4-PropylphenolN-Acetyl-L-glutamate 5-semialdehyde9-HpODEexo,exo-1,8-Epoxy-p-menthane-2,6-diol(8E,15E)-1,8,15-Heptadecatriene-11,13-diyne5-HydroxytryptopholPseudouridine2-Methylglutaric acidSativanine BFarnesol2-Ethyl-2-Hydroxybutyric acidImidacloprid1D-myo-Inositol 3,4-bisphosphate2,4-Thiazolidinedione, 5-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-DG(16:0_20:3_0:0)N-(13-Methyltetradecyl)acetamideBenzoyl cyanideGuanosineLPC(O-16:0_2:0)3-Hydroxydecanoic acidOctafluorocyclobutaneChlorpromazineMetominostrobin1-Pentadecanoyl-glycero-3-phosphoethanolamine3-MethylxanthineDihydrostreptosyl streptidine 6-phosphateRibalineKeto-Deoxy-Nonulonic acidPotassium acetate25-HydroxycholesterolHexadecanedioic acidIfosfamideClioquinolD6-Ambrettolide2-(3,4,5-Trimethoxyphenyl)-4H-chromen-4-oneAmphibine Htrans-trans-Muconic acid1-Hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)Memantine2'-Adenylic acidPS(14:1_22:1)Glu-PheTulipalin B2,4-Diamino-6-nitrotolueneIndole-3-carbinoltrans-LachnophyllolTyrosyltyrosineIsopentenyladenineIsoxanthopterin12-Methyltetradecanoic acid1-Naphthoic acidStigmasterol3-Hydroxymethylglutaric acidMarimastatLauroyl diethanolamideObacunoneCerulenin3-Buten-1-amineCarnitine C19:2(R)-2-Methylpyrrolidineaurachin C epoxide1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholineSuberylglycine[4-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)phenyl] hydrogen sulateEthylene carbonate1-Docosadienoyl-glycerol3-Methylglutaconic acid1-Palmitoylglycerol 3-phosphate12,13-DiHOMEN-MethylvalinePS(22:6_22:2)Myrsinone4,4'-(2-Methylpropylidene)bisphenolDG(9M5_9D5_0:0)Samaderin AMidazolam3-(2-Methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3h)-oneThr-TrpMalaoxon3-Methyl-L-histidineDihydroxyacetone phosphate acyl ester3-Hydroxycinnamic acidalphIononePhe-Pro7-Ethyl-3,6-dihydro-1,4-dimethylazulene2-BenzofurancarboxaldehydeAcetone oximePS(22:2_22:6)GlucoseD-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate2-Methoxycinnamaldehyde2-Pyrocatechuic acid15,5-Farnesanolide2,5-Dihydroxybenzaldehyde1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine2-Aminonaphthalene2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5H)-one16alpha,17alphDihydroxyprogesterone acetophenidePE-NMe(18:0_18:0)10-HydroxycamptothecinADP-ribose 2'-phosphate2-Keto-3-deoxy-6-phosphogluconate2-Dodecylbenzenesulfonic acidTarennoside3'-Deoxyguanosine2-(7'-Methylthio)heptylmalic acidViolanoneTrimetazidineEthyl 2-pyrrolecarboxylateAlbendazole sulfoneN3-Metyladenine11-Dehydro-thromboxane B24-HydroxydebrisoquineLPS(18:2)cis-3-Hexenyl tiglateLPC(14:0_0:0)AllothreoninePolygodialHydroxyoctanoic acidHydroxybutyrylcarnitineLPE(0:0_16:1)6-Hydroxy-5-methoxyindole glucuronideGlutamic acidN-Stearoyl Taurine[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] dodecanoateSemilepidinoside BPsicoseCrotyl alcoholLPE(20:0_0:0)Vanillylamine3-MethoxyanthranilateInositol 1,3-bisphosphateAjaconinem-CresolLPE(0:0_16:0)O-Decanoyl-L-carnitine5-(Aminomethyl)-2-methylpyrimidin-4-amineFarnesyl phosphate1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)Pimelic acidDescinolonecis-3-Chloroallyl aldehydePolyethylene, oxidized3-Aminopentanedioic acidTrimethylamine5-Aminopentanoic acidCoproporphyrin IIIDoxefazepam2-Phenylacetamide5'-Deoxy-5-fluorocytidineValine4-(2,6,6-Trimethylcyclohex1,3-dienyl)but-3-en-2-one1H-Indole-2-carboxylic acid, 1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-, (2S,3aR,7aS)-4-Hydroxystyrene4-phenylbutanic acid-O-sulphateKetoprofen glucuronideEnniatin BPG(18:2_18:0)2,6-Dtert-butylhydroquinone2-Pyridinemethanamine4-(Hydroxymethyl)benzenesulfonic acidGuanosine diphosphate mannose(r)-Methylmalonate semialdehydeZizybeoside I12-hydroxyicosanoic acidItaconic acid2-BenzylmalateAcetaminophen sulfateBetaine5-(2-Hydroxyethyl)-4-methylthiazole acetate5b-Cholestane-3a,7a,12a,25-tetrolMitoxantroneGlu-TyrN-arachidonoylglycineDihydroartemisinin1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholinePterin1-Phenyl-1,3-octadecanedionealphIrone2-Amino-2-(2-methylenecyclopropyl)acetic acidCarnitine C7:DCPC(O-16:0_0:0)3-Phenyllactic acidnectandrin-BCytidine1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholinecis-betDavanoneCarvyl acetateIndole-3-lactic acidIsoquinoline2,4-HeptadecanedionePhosphoserineGalactosylhydroxylysinenuatigenin 3-betD-glucopyranosideDimorphecolic acidHydroxyminalineSuxibuzoneprostaglandin G2 2-glyceryl esterCalafatimine3-Hydroxyisovaleric acidGlu-Cys10-Hydroxydecanoic acid4-Methylvaleric AcidPhenolphthalinN-MethylalanineN-octanoylsphingosine 1-phosphateNootkatone1,9-Heptadecadiene-4,6-diyne-3,8-diol4-Methylbenzyl alcohol1-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one25-Hydroxyvitamin D22-Bromo-1H-indole-3-carboxaldehydeTestosterone glucuronide2-MethylimidazoleAzacyclonolLactic acid6,7-BenzocoumarinBenzylamineEthisteroneMethyl (¡À)-3-hydroxyhexanoate(2r)-3-(Hexadecyloxy)-2-methoxypropyl 2-(trimethylammonio)ethyl phosphateGallocatechinAllantoin1,2-DimethoxybenzeneIle-Asp(6E,8E,10R,12Z)-10-Hydroxy-3-oxooctadecatrienoic acidCarnitine C7:12-Methylvaleric acid3-Hydroxysuberic acidFormylanthranilic acid3-(Imidazol-4-yl)-2-oxopropyl phosphate2-Deoxyribose-5'-phosphateL-HomoserinePS(22:5_22:5)2,4-Dimethyl-4-nonanol(E,9E)-9-(chloromethylidene)-N-[(E)-3-methoxy-5-[(2S)-2-methyl-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6-methyltetradec-4-en-13-ynamideXanthurenic acid 8-methyl ether4-Aminopyridine1,11-Undecanedicarboxylic acid4-Guanidinobutyric acidIminoacetic acid5-HydroxytryptophanCarnitine C7:0PhosphoenolpyruvatePhe-alaTaxifolinSparfloxacin4-Phenyl-2-butanolLPC(22:5_0:0)Dipotassium hydrogen phosphate3-HydroxyhexobarbitalFFA(13:0)cyclic ADP-ribose2,8-Quinolinediol1-Aminocyclohexanecarboxylic acid2-HydroxyfluoreneCiclopiroxCohibin DSinapine2-Chlorodiazepam2-Methyl-3-thioacetoxy-4,5-dihydrofuranStyreneCPA£¨18:1_ 0:0£©Nicotinamide Adenine Dinucleotide PhosphateGlycerophospho-N-Palmitoyl Ethanolamine2,4-Dichlorophenoxyacetic acidEdetic acid3,4-Dimethoxybenzoic acidEleganin(Z)-5-oxohex-2-enedioic acidOsajinEthyl glucuronideIdebenonePC(8:0_8:0)1,2-Dioleoyl-sn-glycero-3-phosphoethanolamineL-NorleucineCaffeic acid phenethyl esterTetrahydroneopterin(8r,9s,10r,13s,14s,17r)-10,13-Dimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-3'h-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(4'h,6h)-dione1,2-DidecanoylglycerolZoledronic acidPentadecanoic acidNifuradeneMET-enkephalin1-(9Z-octadecenoyl)-sn-glycero-3-phosphocholineSerotoninCarnitine C20-OH1-Heptadecanoyl-glycero-3-phosphateLPE(22:5_0:0)3-[4-Methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acidHC Blue 1Ferulic acid2(5H)-FuranoneN-Hydroxy-L-asparagineHuperzine-A1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserineD-fructofuranose 1,6-bisphosphate2-Chloro-(1,1'-biphenyl)-4,4'-diol1-Methyl-1,3-cyclohexadieneHexylaminePipericine[5-(Aminomethyl)-3-furyl]methyl diphosphateTocotrienolN-AcetylserotoninAprobarbital11,13-Dihydrotaraxinic acid glucosyl esterLpa(0:0_18:2)Rehmaionoside A7alphMethyl-4-pregnene-3,20-dioneAminocaproic acidXanthotoxolMimosine2,3-Diaminopropionic acidErythrocentaurinOleoylcarnitinePentadecylamineD-galactaro-1,5-lactone6betNaltrexol(S)-9-Hydroxy-10-undecenoic acidBetavulgaroside VIIIsopentenyl pyrophosphateEthylmethylacetic acid1-Oleoyl-2-acetyl-sn-glycerol1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphateN-Arachidonoyl dopamine3-Hydroxy-2-methyl-4H-pyran-4-one2-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dioneRiginLPA(22:5_0:0)9,10-Dihydroxystearic acidClofibrateDolichyl b-D-glucosyl phosphateLovastatin acidLPE(18:1_0:0)HexylbenzeneD-ribofuranose 5-phosphate3-Amino-3-(4-hydroxyphenyl)propanoic acid(2R)-2-Hydroxy-2-methylbutanenitrileGlyceraldehyde-3-phosphate3,5-Dinitrocatechol4-Methylimidazole4'-Hydroxy-5,5'-diisopropyl-2,2'-dimethyl-3,4-biphenylquinoneMyristic acidHypoxanthine16-Methylheptadecanoic acidtyrosine2,4-DinitrophenolGly-TrpDihydro-5-propyl-2(3H)-furanonealphMethylene-gammbutyrolactone1,2-Dioleoyl-sn-Glycero-3-PhosphocholinePhenyl betD-glucopyranoside2-hydroxy-dATPp-Cymene5-(2-Aminopropyl)benzofuranAtractyloside GCytarabine4-Hydroxycyclohexylcarboxylic acidResveratrolCarnitine C11:02-Amino-1,5-anhydro-2-deoxyglucitolOphthalmic acidGlyceryl arachidonateCibulinsOxindoleTaurallocholic acidEtilamfetaminecoenzyme F420-0Benzene oxideAdenine(1S,2R,3S,7R,9R,10R,11S,12R)-3,10,11-Trihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-oneThiram8-MethylthiooctanaldoximeOxoadipic acidIsobutyric acidDiisopropylphosphate2-Ethylhexanoic acid2-Phosphoglycolic AcidPurineSterebin Stevia rebaudiana5-Hydroxy-2-furoic acidS-(2-carboxypropyl)-Cysteamine(¡À)-1,3-ButanedithiolPropargiteQuinacrine1,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamideOuabainCortoloneChrysanthemic acidLeu-IleCholic acid glucuronideRiesling acetalZygadenineCholic acidArachidonic acid5-(2-Furanyl)-3,4-dihydro-2H-pyrrole1-Lyso-2-oleoyl-phosphatidic acid1,2,4-TrichlorobenzeneMelibioseLucidenic acid EN-docosahexaenoyl GABABetazoleValylcysteineMethyl 3-methyl-2-oxopentanoate5-Phosphonooxy-L-lysine1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholineStigmatellin Y3-HydroxybenzaldehydeStigmatellin X2,2-Bis(4-hydroxyphenyl)propanoic acidStellettamide A2-NaphthaldehydeFarnesyl diphosphate(S)-14-Methylhexadecanoic acidCucurbitacin CDiethyl malonate13-HOTE1,2-bis(Heptanoylthio)glycerophosphocholine(8)-GingerolIle-Alacis-3-HexenalTheophyllineCucurbitacin S6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acidBovinic acid7-Ketodeoxycholic acidFuran-2,5-dicarbaldehydeEthyl isopropyl ketoneAcetylenedicarboxylic acidEphedroxaneTriethylenephosphoramide2-Angeloyl-9-(3-methyl-2E-pentenoyl)-2b,9dihydroxy-4Z,10(14)-oplopadien-3-onePicolinic acidNeocnidilidePenitrem BSumiki's acid7alphHydroxy-3-oxo-4-cholestenoic acidPyroglutamic acidMannitol2-(1-Piperazinyl)pyrimidineEcdysonePyridoxaminePE-NMe2(18:0_18:1)1-Stearoyl-2-arachidonoylglycerolN-Methylnicotinamide5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one2-Butylbenzothiazole(S)-(S)-1-((2S,3S)-3-Hexyl-4-oxooxetan-2-yl)tridecan-2-yl 2-formamido-4-methylpentanoateh-gammGlu-leu-ohGlycyl-L-arginine13-HpodeDL-DopaGlutaminyl-lysineApigenin 7-O-(2''-O-acetylglucoside)3-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-oneLysopineDeoxy-5-methylcytosine-esterFluorenePhenyl acetateGlucurolactoneNorsalsolinol6-Keto-prostaglandin F1alpha3-Palmitoyl-sn-glycerolUrsodeoxycholic acidS-AllylcysteinePiperitone4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CIMalic acidInositol1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine12-HETE10-Undecen-2-one1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholineBis(2-ethylhexyl) adipateFenthionClopidolTraumatinLPE(17:0_0:0)Pyruvic AcidPoloxamer-1881-Stearoyl-2-linoleoyl-sn-glycero-3-phosphatePhe-PhePE-NMe2(24:1_16:1)2,5-Dimethyl-4-ethoxy-3(2H)-furanoneJervineDeazaflavinNormetanephrineS-Ethyl dipropylthiocarbamate1,3-DicyclohexylureaGalacturonic AcidLeucocyanidin5-Hydroxypyrrole-2-carboxylic acidFlunarizineRibavirinTaurodeoxycholic acidPropargyl alcohol17¦Â-EstradiolPS(20:1_24:0)Thonzylamine9,10-Epoxystearic acidPE-NMe2(22:2_22:2)2-Aminobenzoic acidL-Arabinitol 5-phosphatePyrrolidineChrysophanol(6beta,7alpha,12beta,13beta)-7-Hydroxy-11,16-dioxo-8,14-apianadien-22,6-olideDiallyl sulfideBenzoyl chloride4-O-Methylpinosylvic acidBergapten4-Hydroxy-2-oxoglutaric acidCarnitine-2-methyl-C4Tartaric acidDeoxycholic acidFAA(18:1)1,2-Anthracenediol3b-Hydroxy-5-cholenoic acidS-LactoylglutathioneMG(18:0_0:0_0:0)Taurochenodeoxycholate-7-sulfate2,3-Dihydro-5-methyl-3-thiophenethiol1-(betD-Ribofuranosyl)-1,4-dihydronicotinamide(1R,2R,7R,8R)-2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene20-Hydroxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid9,10-DHOMEPhenylacetylglutamine3-Hydroxy-3-carboxymethyl-adipic acidGuanosine-5'-triphosphateLPA(19:0_0:0)Butyric acid(2R,13R,14S,15S,17S)-17-hydroxy-2,13,14,15-tetramethyl-14-propanoyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec3,6-dien-5-onePS(22:2_15:0)2-Butyne-1,4-diol2-NitroimidazolePI(18:0_20:4)3-Methylcrotonyl GlycineEthyl docosahexaenoateCis-8,11,14,17-Eicosatetraenoic acid1,2-Dilinoleoyl-SN-glycero-3-phosphocholinePhenanthrene1-Stearoyl-2-linoleoyl-sn-glycerol8-Hydroxy-2'-deoxyguanosineFluridoneNipecotic acid1-Octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)2,3-Dinor-TXB2Thiosulfate ionCitrullineChloranocrylN-Acetyl-alphD-galactosamine 1-phosphate1,5-Naphthalenediamine[(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamateFlavin mononucleotideThioanisoleCervonyl carnitine1-OleoylglycerophosphoserineGln-Arg1-MethylpyrroleMethyl dihydrogen phosphateTanabalinPhenethyl isothiocyanatePicolinamide3,6,9,12,15,18,21-Heptaoxatricosane-1,23-diolBenzenediazonium5,6-epoxy-8Z,11Z,14Z-eicosatrienoic acid1-(1Z-octadecenyl)-sn-glycero-3-phosphocholine3,4-Dihydroxymandelic acidDihydroneopterin phosphateNagabaJasmoneArginine9E-heptadecenoic acid4-Nitrosobiphenyl9,10-Dihydrokadsurenonecis-Carane4-MethylcatecholFolpetPregnanediolGlutathione1-AcetylisatinN-Phenylacetylglycine2'-Chloroacetanilide1-16:0-2-18:2-Phosphatidylinositol3,5-Didecanoylpyridine5-HydroxylysineAlloisoleucineCyclohexanol, 4-methyl-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1S,3E,4S)-4-Hydroxy-L-threonineTetrabenazineFexofenadineSulfaguanidine5-(4-Piperidyl)isoxazol-3-olMyxalamid SalphHexylcinnamaldehydeIsophoroneLysophosphatidic acidProline betaineIsobutyleneOleamide15-DeoxoeucosterolChloropyramineMyxalamid BAmyl NitriteColfosceril palmitateBretyliumN-Acetyl-D-mannosaminolactone3,7,7,10-Tetramethyl-12-thiabicyclo[9.1.0]dodec3,7-diene1-Benzylimidazole2'-Deoxyguanosine-5'-diphosphateLPC(20:1_0:0)Pristanic acidGlycochenodeoxycholic acid 7-sulfateN6,N6,-DimethyladenosineTetraethylammoniumErucic acidGlycerophosphoglycerolDeacetyldiltiazem5-Chloro-3-(4-methylsulfonylphenyl)-2-pyridin-3-ylpyridineIndoleacetaldehydeMelicopineTyrosyl-MethionineFucosterolAcetoacetic acid13-DocosenamideCarnitine C18:4Carnitine C18:2Phe-GluBetaine aldehyde hydratePhthalic acid1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine2,3-Diphenylpyrazine3-Furoic acidMaleimideOxycarboxinThiacremonone4-(4-Fluorophenyl)-2-(4-nitrophenyl)-5-(4-pyridyl)-1H-imidazoleLeucylvaline3-tert-Butyl-4-hydroxyanisoleMupirocinBenzyl alcoholHelveticoside1,8-Octanediol1,3,6-Trihydroxy-8-n-pentylanthraquinone2-Cyclohexen-1-one2-Amino-1H-purine-6,8-dione4-Chloro-o-phenylenediamine2,4-Quinolinediol3-Amino-5-(3-thiophenyl)-2-thiophenecarboxamide4-HydroxyquinolineDiethyl carbonate1-(9Z-hexadecenoyl)-glycero-3-phosphate3-Butyn-1-alDiethylamine(1S,13S,18S)-12-[2-(4-hydroxyphenyl)ethyl]-18-methoxy-15-methyl-5,7-diox12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icos2,4(8),9,19-tetraen-14-one3-Ethylphenyl sulfate3'-Adenylic acidOrnithine2-(Octylthio)ethanolN-Palmitoyl TaurineN-Acetylaspartylglutamic acidSulfaquinoxalineGlutamylproline10-UndecenalSerine5,6-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-betD-glucopyranuronosyl-betD-Glucopyranosiduronic acidRHODANINEParamethadione4-MethylbenzaldehydeTricycloekasantalolthreo-3-methyl-L-aspartic acidSambutoxin3-Methylphenylacetic acid5'-Deoxy-5'-methylthioadenosineMonomethyl prolineMG(0:0_16:0_0:0)2-HydroxyibuprofenPhe-ThrAcroleinIle-GluMonomethyl fumarate8-GeranylumbelliferoneGlu-MetO-phospho-L-threonine5-Formyl-5,6,7,8-tetrahydromethanopterinMaculosineDihydroferulic acidAcetyl-N-formyl-5-methoxykynurenamineCyclopentolateIsobutylhydroxylamineAdenosine monophosphateAllopurinolUric acid2-Hydroxyestradiol1-Naphthylacetic acid3-DehydroshikimateFFA(16:1)2-Hydroxycinnamic acidPterostilbeneDiisopropyl sulfide5-Phenylvaleric acid5-epValiolol 7-phosphateArg-AspalphCyperonebetTocotrienolBenzoic acidAscorbic acidCDP-DG(13:0_12:0)PE(19:1_0:0)LPC(0:0_16:0)6-Chloroindole1,1,1-Trifluoroheptadecan-2-one1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserineFamprofazoneDL-Glyceraldehyde 2-PhosphateTetradecanedioic acidTraumatic acidFarnesyl acetate(Z)-7-[(2R)-3,5-dihydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamideErythritolTriethylene glycolprostaglandin A21-Hydroxymethylnaphthalene3-DehydrosphinganineBiphenylmethyl (1S,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate15-methyl palmitic acidPA(16:1_18:4)Glycidyl oleate(8S,8'S)-Secoisolariciresinol 9-xylosideCarnitine C3:0Glyceryl monostearateN'-cyclopropyl-7-((4-propan-2-ylphenyl)methyl)pyrrolo(3,2-f)quinazoline-1,3-diamine5-Fluoro-2'-deoxyuridine-5'-monophosphate3betMethoxy-androst-5-en-16betolHexylresorcinol2-Ketobutyric acidPE-NMe2(20:2_15:0)6-hydro-betNADS-methylmethionineL-cis-3-Amino-2-pyrrolidinecarboxylic acidPC(20:4_P-16:0)Dehydroepiandrosterone sulfateAcetaminophenSclareolide9-hydroperoxyoctadec10,12,15-trienoate1,3-PropanediolTyrosylleucineCabergolineS-MethylglutathioneSuccinic anhydride(3Z,6Z)-3,6-Nonadien-1-olSM(d18:1_16:0)Guanine4-Hydroxy-3-methoxycinnamaldehydePyrimidinecis-Dihomoaconitic acidButylparabenGlu-Leu-ArgTropateDehydrocostus lactone2-(1-methyl-1H-imidazol-5-yl)acetic acidNitrobenzene2H-Benzimidazole-2-thione, 1,3-dihydro-4-methyl-CiticolineCys-HisGlu-ValXanthosine3-MethylcyclohexanethiolVasicinol1,2-Dilauroyl-sn-glycerol2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-eneCitric acidHexanal butane-2,3-diol acetal7alpha,17alphDimethyl-5betandrostane-3alpha,17betdiolProcarbazinen-Buty2-cyanoacrylateLPE(14:0_0:0)(2R)-2-(alphD-glucopyranosyloxy)-3-(phosphonooxy)propanoic acidOleic AcidNicotinamide-Adenine-Dinucleotide1-nitrosonaphthaleneTylactonePS(22:4_20:2)Lepidiumterpenyl esterTyr-PheGlycocholic acidZingeroneNaproanilide5-Methyltetrahydrofolic acidNocodazoleBrunfelsamidine2-NitronaphthaleneIbuprofenNitroarginineAcetyl adenylateFlavin adenine dinucleotideOrotidine9,12-Octadecadiynoic AcidGlutethimideGuanosine-3'-monophosphateWarfarinDecahydro-2-naphthoic acid5,5-Dimethyl-2(5H)-furanoneTetrahydrothiophene-2-carboxylic acid5-Hydroxymaltol4-Mercapto-2-butanolBisphenol ADehydroascorbic acidCoriandrone CMethylmethionine sulfonium chloridePA(8:0_10:0)2-Amino-4-nitrophenol2-Methyl-1-pyrrolineAla-TyrMonobutyl phthalate2',5,6-Trimethoxyflavone1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-oneRapanoneSulfometuronChloroxylenolDihydrogeranylgeranyl diphosphatePetromyzonol1,1-Dimethoxyheptane2-Methylheptanoic acidLinifanibAdenylosuccinic acidPS(22:4_20:4)1-Hydroxy-2-naphthaldehydeEthanethioic acid, S-[1-methyl-1-[(1R,4R)-4-methyl-2-oxocyclohexyl]ethyl] esterPitolisantL-Prolyl-L-methionineUDP-D-galactose(¡À)-2-MethylthiazolidineMethyl (methylthio)acetateAllopurinol riboside1-PhenylpiperazineTreprostinil5-Methylhexanoic acidAconitate IonAcetyl coenzyme ADiethyl sulfideTaurolithocholic acid 3-sulfate4-Carboxypyrazole8-DesoxygartaninFluorouracilEthanethioic acidBenz[a]acridinebetSesquiphellandrene2-Thiopheneacetonitrile(1S,2R)-5,7,8-trimethoxy-2,3-dimethyl-1-(2,4,5-trimethoxyphenyl)-1,2-dihydronaphthalenePG(18:0_18:1)Cyclobuxine D3-Oxopentanoic acidCytidine 3'-monophosphateAmidinoproclavaminic acid2,8-Dihydroxyquinoline-betD-glucuronideMoclobemide2-Hydroxyglutaric acidDiethyl maleateBenzyl glycinate4-(betD-ribofuranosyl)aminobenzene 5'-phosphateLPC(20:3_0:0)MesalazineSarcosine2-Hydroxy-4-(methylthio)butyric acid7-Deaz7-aminomethyl-guanineSorbitolTaurineEpothilone DN-Acetylgalactosamine1-Propenyl propyl disulfidePS(22:2_20:4)Trans-Zeatinascopyrone PMethyl benzoateN-Glycolyl-Neuraminic acid4-Chloro-2-methylphenolgammGlutamylcysteine2,6-Dimethyl-naphtaleneFerruginol4-tert-Butylphenyl salicylate12(13)Ep-9-KODETabtoxinProscillaridin1,3-DilaurinPentitolPsicofuranineCpa(18:2_0:0)(10S)-Juvenile hormone III diolHis-PheYuzu-LactoneGanoderic acid HCetirizineAcetic anhydrideVeracevineGanoderic acid ARibonic acidtrans-Vaccenic acidHordatine B3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dioneTetrahydrocurcuminPerilloside A1-Mercapto-2-propanonePA(24:0_14:1)1,5-Dioxaspiro[5.5]undecan-3-ol, 10-methyl-7-(1-methylethyl)-Aminoethoxyacetic acidAICA ribonucleotide1-Eicosadienoyl-glycerol2,5-Dimethyl-3-thioisovalerylfuranTG(12:0_12:0_12:0)alphTocopherolbetGlycerophosphoric acidL-Palmitoylcarnitine2-Hydroxybut-2-enedioic acidS-adenosylmethioninePseudobaptigenin1,1-Dimethoxynonane1-Phenyl-1-propanoneTyr-Trpcis,cis-Muconic acid3-MethyleneoxindoleSulforaphaneAmmelide3-(N-Nitrosomethylamino)propionitrileTriethanolamineDimethyl fukiic acid7-MethylhypoxanthineAcetyltaurine4-Trimethylammoniobutanoate2-Amino-1-phenylethanol4-hydroxy-5-methyl-2-methylene-3(2H)-furanoneFFA(12:1)Rasagiline3,6-Nonadien-1-ol, acetate, (3E,6Z)-2-Hydroxy-6-AminopurineFurazolidoneLeukotriene B4phosphoribosyl-AMPn-Oleoylethanolamine2-Oxo-6-methylthiohexanoic acidAsn-Trp6-Benzylthioguanine2-Hydroxyhexadecanoic acidLabd-14-ene, 8,13-epoxy-, (13S)-L-Cysteinesulfinic acidUracilN-oleoylglycineIsohomovanillic acidTryptamine1-Butylamine1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholinePE-NMe(22:1_22:5)Alanylarginine3-methyl-3H-imidazo[4,5-f]quinolin-2-amineMorphineOstruthinSphingosine 1-phosphateInosinic acid3-PhenylpropanalRopiniroleNimustine2-Nitrotoluene9-Oxo-nonanoic acidBehenic acidCytosineDihydrojasmonic acid2-Picoline5-Methoxy-3-hydroxyanthranilateAminoguanidinemethyl lucidenate FBuf20,22-dienolide12-Ketolithocholic acidLPA(20:3_0:0)SimazineTriflumizole4-acetylbenzo[d]oxazol-2(3H)-one3-BromotyrosineLysylproline1-Amino-2,4-dibromoanthraquinoneprostaglandin D26-Methylthiopurine 5'-monophosphate ribonucleotideParaxanthineAcetic acid1,4-Dimethyl-7-ethylazuleneAdrenic acid4-Dodecylbenzenesulfonic acidp-Toluenesulfonic acidIsotabtoxinAcrylic acidCarnitine C8:1Trimethyl sulfonium4-Hydroxy-9-fluorenoneHalofenozideLeucine enkephalin3-Aminoisobutanoic acidTG(16:0_8:0_8:0)2-PropanoylthiazoleChromocarbL-Asparagine, N-[2-(acetylamino)-2-deoxy-betD-glucopyranosyl]-1-Cyano-2-hydroxy-3-buteneTiaprofenic acidApigenin 7-glucuronide1-PhenylethanolProstaglandin F2¦ÁHis-Trp2-Methyl-3-hydroxybutyric acidall-trans-13,14-Dihydroretinolphenylalanine6-Methyl-5-hepten-2-one5alphAndrostaneThreonic acid1H-Indol-2-amine5-Oxoavermectin''2a'' aglycone3-Aminobenzamideprostaglandin B24-(Methylthio)butyl thiocyanateHeptadecanoic acidSquamocin L6,11-Dihydro[1]benzothiopyrano[4,3-b]indoleArabinosylhypoxanthineLPE(18:0_0:0)4'-Hydroxy-5,6,7-trimethoxyflavoneDimethylglycinePro-TrpGlutamine4-HydroxyindoleTerpendole EAminoacetone5-Amino-6-ribitylamino uracil1-MethylinosineCorchorifatty acid F9-Hydroxy-10-O-D-glucuronoside-12Z-octadecenoate1,2-EpoxybutanePhenylacetic acid3-Methylbenzyl alcoholPalmitic acidalphAmylcinnamyl alcohol2-Methylbenzyl alcoholHistidine16-Hydroxyhexadecanoic acid17-[[3-(1-Pyrrolidinyl)propyl]imino]androst-5-en-3betol acetateVoriconazolePipertipineSer-PheBumetanideLeu-Gly-Pro2'-Deoxyguanosine-5'-triphosphateCarbamoylcholineMicronomicinMitomycinBenzenebutanoic acidPropionic acidAcetylisoniazidDeanolCyclohexyl isocyanide(2S)-2-ammonio-3-[(carbamoylamino)oxy]propanoatePergolideDilaurylphosphatidylcholineNalidixic acidGlycerophospho-N-Arachidonoyl Ethanolamine2,4,4,7-Tetramethylno,8-dien-3-one oximePC(18:1_22:1)FormononetinNorfenefrine1,2-DinitroglycerinN(2')-acetylgentamycin C1aErgothioneine1-(11Z,14Z-eicosadienoyl)-glycero-3-phosphateMonocrotophosQuinoline-4-carboxylic acidAcetyl-maltoseCybutryne2',3'-DideoxyinosineIndoleacetic acidTranexamic acid2-hydroxypent2,4-dienoateDihydrocarvyl acetate1-(1-Pyrrolidinyl)-2-butanoneN-Acetylhistidine1,2-Dithiolane-4-carboxylic acid, 1-oxideAristolodioneTryptophanMannitol 1-phosphateXanthinebetD-Glucopyranoside, (3beta)-solanid-5-en-3-ylPA(20:4_20:4)Uridine diphosphate glucuronic acid7-Ethyl-10-(4-N-aminopentanoic acid)-1-piperidino)carbonyloxycamptothecin1-StearoylglycerophosphoserinealphMethyltryptamineCibaric acidTrp-ProPro-TyrIsoxsuprineAldosteroneOleyl alcoholFFA(19:1)O-Desmethyl Mycophenolic AcidCarnitine C14:04-Amino-3-hydroxybutyrateHis-CysThiazafluronMaleic acidCarnitine C14:2Carnitine C14:1gammTocotrienolHydriodic acidMichler's ketoneCarvone7-MethylxanthineIsobutyrylglycineo-TyrosineIndoxyl sulfate2-Pentanone, 4-methy4-(methylthio)-3-Hydroxypalmitoylcarnitine1-(2,4-Dimethyl-1,3-oxazol-5-yl)ethan-1-one4,5-Dihydro-2-methylthiazole9,10,13-Trihydroxy-11-octadecenoic acidUndecanedioic acidActinamineIrbesartan2-Hydroxy-2-methylbutyric acidSer-LeuBornyl acetate4-Butyl-gammbutyrolactone(2E,6Z,8E,10Z)-N-(2-hydroxy-2-methylpropyl)dodec2,6,8,10-tetraenamideS-Methyl benzenecarbothioateFFA(20:1)Isonicotinamide4'-PhosphopantetheineN-Formyl-norleucyl-leucyl-phenylalanyl-methylesterEpigallocatechinL-NamePS(18:1_20:4)LPC(16:0_0:0)MethylconiineIsolithocholic acid3,4-Dihydroxyhydrocinnamic acidDehydrophytosphingosine (not validated, isomer of 1677)1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphateLPI(18:1)4-Hydroxyphenylpyruvic acidp-CresolVaporole1-Octadecyl-2-acetyl-sn-glycero-3-phosphocholineCamalexingammUndecalactoneN-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamideValproic AcidPiperidine(2S,3S)-2-amino-3-phenylbutanoic acidDimethyl dicarbonateSer-TrpCytidine-5'-diphosphate9-Hydroxy-10,12,15-octadecatrienoic acidAmericanol ALPC(0:0_20:3)Sedoheptulose 7-phosphateLithospermosidePhosphocholineDemanyl phosphateMuricatacinXylitolThiobenzamide S,S-dioxidePenicillenic acid7-Amino-4-methylcoumarinPregnanetriol(2R)-3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-azaniumylpropanoateMethylmalonic AcidEutypineAvocadyne 4-acetate5-(1,1-Dimethylheptyl)-2-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]phenolVal-trp2,3-Dimercapto-1-propanol tributyrate3-Isopropylmalic acidL-thyronine(E)-indol-3-ylacetaldoximeN-Isovaleroylglycine8-Cyclopentyl-1,3-dipropylxanthineRiboflavinL-Octanoylcarnitine4-Chlorochalcone3,3-Dimethylglutaric acid2-Hydroxy-3-Methylbutanoic Acid[(2R,3S,4R,5R)-5-acetamido-2,3,4-trihydroxy-6-oxo-hexoxy]phosphonic acid(all-E)-1,7,9-Heptadecatriene-11,13,15-triyneLenthionine(3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyneSabineneQuinolineHeptanoic acidBenzydamineTaccagenin8,11-Eicosadienoic acid4-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenolMebhydrolintrans-Stilbene3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olidePhenolUridine-5'-monophosphate5betCholanic acid2-((3-Aminopropyl)amino)ethanethiol1-Methyl-4-nitroimidazoleN-acetyl-alphD-glucosamine 1-phosphate4-Hydroxy-2-methylquinolineb-D-fructosyD-(6-O-(E))-feruloylglucosidePE-NMe2(20:2_22:5)IsoambrettolideThiazole1-deoxy-D-xylulose 5-phosphateTetramethylammonium5-Hydroxyindoleacetic acidPS(20:3_22:5)Glucosamine5-Aminoimidazole ribonucleotidetrans-10-Octadecenoic acidGlycine1,2,4-Tris(methylene)cyclohexane5-Acetyl-2,4-dimethylthiazole3-EthylphenolMethanesulfonic AcidGlu-ArgGlutaric acidLPA(20:2_0:0)Benzyl methyl sulfidePA(15:0_14:1)2'-O-Methyladenosinep-hydroxymexiletine2-PropylphenolPropafenoneTurgorinGeraniolLPE(0:0_18:2)LPC(20:5_0:0)[(2R)-2-(hexadecanoyloxy)-3-hydroxypropoxy]phosphonic acidCalotropinRaphanusamic acidS-methyl D-thioglycerateMethylcysteineN-AcetylvanilalanineLPC(16:1_0:0)4-HydroxybenzeneacetonitrileValidamine 7-phosphate4-Ethyl-2-methoxyphenol4-Amino-6-chloro-1,3-benzenedisulfonamideTetramethylammonium chloridetrans-1,4-Dichloro-2-butene4-Pyridoxic acidLPC(18:3_0:0)[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (Z)-docos-13-enoate(1S,5R,9R)-5-hydroxy-10,10-dimethy6-methylidenebicyclo[7.2.0]undecan-2-one20-HETE ethanolamide4-Isopropylphenylacetaldehyde3-Hydroxybutane-1,2,3-tricarboxylic acidProstaglandin F3alpha7-MercaptoheptanoylthreonineCrotonosideDeoxycholic acid glycine conjugateGammMercholic AcidCytochalasin B1,3,7-Trimethyluric acidGlu-Ala2-Amino-3-prop-2-enylsulfinylpropanoic acidGentioflavineGlyceric acidPhenkapton¦Á-Ketoglutaric Acid1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholineKnipholoneBiliverdinPolyporusterone AValeraldehyde dibutyl acetalOxacyclohexadecan-2-oneAlanylphenylalanine2-Aminoisobutyric acid2-Indolecarboxylic acidCytochalasin aHomocitric acidHecogeninTriphosphoric acidBibenzylMaculosin(9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoateSulfamethazineSorafenibPyrophosphateFlonicamidUridineD-MannosamineL-Homocysteic acidNicotinamide mononucleotide2,6-Dimethylphenol(2S)-4-[(E)-2-[[(1S)-4-amino-1-carboxy-4-oxo-butyl]amino]vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acidHydroxyprogesterone caproateTetrahydrofurfuryl acetate5-Methyl-2-furancarboxaldehydeSterculic acidProlineFarnesyl triphosphate6-Hydroxy-fadBenzoyl phosphate1-MethylphenanthrenePhenethylamineTriacetinBis(2-chloro-1-methylethyl) ether2-MethylnaphthaleneDonepezilPyroquilonAspartic acidDiethanolamineEmetine2(3H)-Furanone, dihydro-5,5-dimethyl-4-(3-oxobutyl)-HydroxyisoleucineAcenaphtheneLysoPC 18:1Probenecid(+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfideAcetimidoquinone1-Palmitoylglycerone 3-phosphate2-Hydroxy-3-(sulfooxy)benzoic acid7alpha,25-Dihydroxycholesterol4-Acetyl-2-methylpyridinePS(22:0_20:0)10-Undecen-1-yl acetateFumaric acid4,4'-BiphenyldithiolDihydroconiferyl alcoholSulfamonomethoxine1-Naphthylamine(2R,3S)-3,3',5-Trihydroxy-4',7-dimethoxyflavanone2-Octadecanoyl-sn-glycero-3-phosphocholine1,2,3,5-TetrahydroxybenzeneOlaquindoxFomepizole2-Dodecenal,,O-Tridemethylpuromycin-5'-phosphate2-Hydroxymethylclavam2'-Deoxyguanosine 5'-monophosphatepsPelletierine2-O,3-dimethylflaviolin2-Methyl-1,3-cyclohexadienePC(18:1(9Z)e/2:0)Nonadecanoic acid, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-2-[(1-oxohexadecyl)oxy]ethyl ester, (R)-N-JasmonoylisoleucinePterin-6-carboxylic acidAvocadene 1-acetateDiphenoxylateSpermidine4-Hydroxy-5-methylfuran-3(2H)-oneCondurangogenin ATaurocholic acidLupinisoflavone A2-Amino-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoic acid2-MethylcyclohexanoneRoflumilastAvocadyne 1-acetate1-(1-Propenylthio)propyl propyl disulfide3-Indolebutyric acidN-(2-Furoyl)glycine1-O-Hexadecyl-2-acetyl-sn-glycerol1,2-d[-eicosenoyl]-sn-glycero-3-phosphocholineUreidoisobutyric AcidCaffeyl alcohol1,2-Dioleoyl-sn-glycerol1,6,7-Trimethylnaphthalene2,4-Dichlorobenzoic acidSuberic acidS-Acetylphosphopantetheine5-Hydroxyindoleacetaldehyde4-NitrophenolO-ToluidineHydroxyacetoneConchosin BMethyloxaloacetateCompactin diol lactoneAlprenolol2-HydroxypyridineCreatinine3-Aminobutanoic acidDidoxTyr-LysAcetyl-L-carnitine[1-(5-Phosphoribosyl)imidazol-4-yl]acetic acidPyridoxine2,4-Diphenyl-1-butene2,2-Dimethylsuccinic acid11'-Carboxy-alphchromanolrac-4-Hydroxy-4-O-(betD-glucuronide)-all-trans-retinyl acetateGlycolithocholic acidN,N-DimethylformamideN-AcetylleucineLeu-Trp(S)-2-amino-6-oxopimelic acidOglufanide2-Hept-6-enyl-3-pent2,4-diynyloxiraneLPA(22:4_0:0)Hexaethylene glycolN-ethylmaleimideHeliotridineUrsocholyltaurineDeoxycholic acid 3-glucuronideFAPy-adeninePregnenolone acetatePalmitic amidePro-Lys5,8,11-Eicosatrienoic acidBilirubinPregabalinIndanofanMethylparaben10,20-Dihydroxyeicosanoic acidSodium malateLeu-Leu12-Hydroxyheptadecatrienoic acidSulfoacetaldehydeBruceine BLuminolLPE(0:0_18:0)2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one8-Hydroxyadenine2-Methoxy-5-nitroanilineLPC(18:2_0:0)CDP-ethanolamineJasmonic acidNorethindrone acetateisopentenyl adenosine3,5-Dtert-butyl-4-hydroxybenzyl alcoholPtca1-Aminocyclopropane-1-carboxylic acidPisumionosideHomophenylalanineD-Fructose-6-phosphate24,25-DiacetylvulgarosidegammGlutamylglutamateBenzyl cinnamateCorotoxigenin-3-o-alphL-rhamnopyranoside5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol4-Hydroxyphenylglycine4-MethylbenzenecarbothioamideCrotanecineHexanolamino PAF C-16(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7tetrahydrocyclopenta[c]pyran-4-carboxylic acidShogaolPyridostigmine2-Aminoadipic acidBupirimateCys-GlyMontaninStearoylglycerone phosphate2,4,6-Trimethoxyphenyl acetateEugenolDodecanoic acidSulfanilic acidStealthin CSphinganinePAz-PC4-Amino-7-chloroquinoline1,6-Dimethylnaphthalene5-Oxo-4,5-dihydro-2-furylacetic acid1D-myo-inositol 2-acetamido-2-deoxy-alphD-glucopyranoside 3-phosphate(2-)PandaminePS(16:1_22:2)2-PhenylpropanalArtemisyl propionateMetoprolol[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfateGlycochenodeoxycholic acidMagnesium ascorbyl phosphate(¡À)-2-Methyl-3-(4-methylphenyl)propanalCyanophosPS(22:6_20:0)Butylated hydroxytoluenePS(16:0_22:4)SulfateProgesterone3-(Chloromethyl)pyridineDichlorpropIsonicotinic acid1,4-CyclohexanedioneTG(8:0_8:0_15:0)D-FructoseEmbelin(E)-1-Propenyl sec-butyl disulfideAtrovent HfaSyringin2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetatealphD-Glucose 1,6-bisphosphateBay-41-8543MG(22:0_0:0_0:0)5-Hydroxyvalproic acidGlyc-ProKynurenic acid2-(2-Thienyl)furan3-Indoleacrylic acidalphTerpineol acetateDelcorineLisinoprilPurine, 2-amino-1,6-dihydro-7-methyl-6-oxo-9-betD-ribofuranosyl-PC(16:0_2:0)L-Urobilin2'-DeoxyinosineMethioninedTDP-acarviose-7-phosphateN-lactoyl-phenylalanine[(2R)-2-octanoyloxy-3-phosphonooxypropyl] decanoateTyrosol(R)C(R)S-S-Propylcysteine sulfoxideFlindersineEthyl vanillin3-Methyl-1-butylamineMet-MetUndecanoylcholineRamifenazoneHypoglycinm-Toluic acidSirolimusCelastrolCyclohexaneundecanoic acidRhapontigeninCarnosineAustalide C11-Hydroxycanthin-6-one3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acidButenoyl-PAF5,6,7,8-Tetrahydropterin-6-carboxylic acidGlycolic acidFaropenem sodiumGlu-glu1-Palmitoyl-2-glutaryl-sn-glycero-3-phosphocholineNiacinamideSalsolinolp-Coumaraldehyde(+)-2,3-Dihydro-3-methyl-1H-pyrroleKojic acidSecurinineNabumetone5-Hydroxymethyl-2-furancarboxaldehydeIndole-3-propionic acidN-AcetylmannosamineHeterodendrin4-Hydroxy-3-methoxybenzenemethanolPS(20:4_22:5)ProlylarginineTetrasulCarnitine C9:0Cannabidiolic acidGossypolAdenosine-3'-5'-diphosphatePhytosphingosineBisnorcholic acidMethacholinetetraHCA2-AcetylpyrazineOxacyclododecan-2-oneDimethyl 2-(3-oxocyclohexyl)propanedioate6-Ketomyristic acidValerenic acidEtiocholanolone glucuronide5-betD-Ribofuranosylpicolinamide adenine-dinucleotideN-Acetyl-Neuraminic Acid2'-Deoxyuridine 5'-monophosphateErgocalciferol5-(2-Methylpropyl)tetrahydro-2-oxo-3-furancarboxylic acid12-Methyltridecanoic acid5-(Methylthio)-2,3-dioxopentyl phosphateCoumarin1-PiperideineCeanothine BSpermineSepiapterinSuccinic acidCis-Zeatin3,4,5-TrimethoxyphenolPglcuaN,N-Dimethyl-5-methoxytryptaminePsilocybineSarcodon scabrosus DepsipeptideMethimazoleHippuric acid1-(2-Amino-4-methylpentanoyl)pyrrolidine-2-carboxylic acidBenzothiazole3E,5E,11E-Tridec1,3,5,11-tetraene-7,9-diyne2-ArachidonoylglycerolButylatePE-NMe2(15:0_18:3)Docosahexaenoyl EthanolamideGly-Val-Tyr(1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R)-1-[(2R,4S)-4,5-dimethy6-oxooxan-2-yl]-1-hydroxyethyl]-6,14-dihydroxy-2,16-dimethy8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one6-deoxy-6-sulfo-D-fructofuranose 1-phosphateUDP-beta-L-threo-pentopyranos-4-ulose5-Hydroxyindole5-Methyluridine1,2-Dioleoyl-sn-glycero-3-phosphateN-NitrososarcosineEthyl tetradecanoateMethyl 2E,4Z-hexadecadienoateTropineCaptoprilCitraconic AcidLinuron(1-Benzyl-1H-quinolin-4-ylidene)-pentyl-amineN-[(7,8-dihydropterin-6-yl)methyl]-4-(betD-ribofuranosyl)aniline 5'-phosphate2,2-Dihydroperoxypropane2-Chloro-1,1,1-trifluoroethaneLeucyalanineGlu-Ile8-ChloroxanthineL-Propargylglycine3-Methylhippuric acidDL-Homocysteine thiolactoneGenistein 4'-O-glucuronideEnalaprilatInosineIsoxazolin-5-one2-Methylsuccinic AcidHomocysteineBetMercaptoethanolLumichrome3-Ep3-hydroxymugineic acid2-PyrrolidinoneDimethyl oxalateDibutyl disulfidePhosphoguanidinoacetateDioleoyl phosphatidylserinePrimaquineS-adenosyl-L-homocysteine3,4-Dimethylbenzoic acid4-Furfurylthio-2-pentanoneElaidic carnitineAla-GlyFirefly luciferin6-DecylubiquinolBenzoylecgonineLys-GlyIle-Phe1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamineAnserineN-Methyl-L-histidineTetranor-12(S)-heteGentian violet cationCaffeineAethusinParaldehydePyridine-3,4-dicarboxylic acidQuinaldine2-Methyl-1-propylamine3-Epiecdysone8-Chloro-2-dibenzofuranolDebrisoquinealphHydroxyisobutyric acid2-Aminoethyl dihydrogen phosphateAllyl thiocyanateGrewinolSebacic acidPhosphoric Acid1,3-DioleinNaphthalene4-MethylbiphenylGlycidolDihydrouracil11E-Octadecenylcarnitine2-Hydroxystearic acid(2E,6Z)-Non2,6-dienyl acetateCys-PheDicambaN-Formyl-L-aspartic acidCyclovirobuxine CCys-TrpOrotidylic acid2-Methyl-5-(8-pentadecenyl)-1,3-benzenediolCytochalasin Npho2-[[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-oxopentyl]amino]acetic acidN-methyl-L-glutamic Acid1,2-Diacylglycerol-LD-Ppool2-Keto-3,6-dideoxy-6-sulfogluconate2-Phenoxyethanol2-Aminobenzimidazole17alphEstradiolar-TurmeroneCoenzyme ACarnitine C17:0S-Glutathionyl-L-cysteineCyclocreatine(E)-betDamasconeFilfilineBetaine aldehydeDipivefrinIsopalmitic acidAsp-Ile1-Hexadecyl-sn-glycerol 3-phosphatePalmitoleoyl EthanolamideCoriolic acidTyrosyl-prolyl-tryptophyl-threonineDodecanedioic acid7-Methoxy-2-methyl-3-phenyl-4H-chromen-4-oneMethanimidamide, N'-(1,6-dihydro-6-oxo-2-pyridinyl)-N,N-dipropyl-Ginsenoside F14-Hydroxy-3-(sulfooxy)benzoic acidAdenosine cyclic phosphate4,6-Diamino-3-{[3-amino-6-(aminomethyl)-3,4-dihydro-2h-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-c-methyl-3-(methylamino)pentopyranosideN-acetylsphingosineADP-ribose3,4-Bis[(3-hydroxyphenyl)methyl]oxolan-2-onealphGlutamylaspartic acidGingerolQuinic acid(2E)-Decenoyl-ACP2-Hydroxybutanoic Acid1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositolAcetylcholine2-Linoleoylglycerol2-Acetamido-2-Deoxy-D-Mannopyranose(-)-Norephedrine9-nitro-9E-octadecenoic acidAspidoalbineCarnitine C18:3-OHThymidine(Z)-1,3-Octadiene1-Oleoylglycerone 3-phosphateMethylpyrazineMaculinePantetheineIndole-3-acetamideTiglylglycineFurmecycloxGluconic AcidAbscisic acidPA(8:0_15:0)3-Phosphoglyceric acidMiconazolealphGlyceryl linoleate2-MethoxynaphthaleneN,N-dimethylsphingosine3alphHydroxy-5betpregnane-20-one sulfateLPC(20:2_0:0)[(2R)-1-(10-methylundecanoyloxy)-3-phosphonooxypropan-2-yl] 12-methyltetradecanoate4-Hydroxybenzenesulfonic acidBenzaldehyde2-Pyridineacetic acidMandelic aciddTDP-galactoseNepetalactone trans-cis-formPS(16:0_18:1)Histamine5Androstane-3alpha,17betdiolDamgo(6aR,6bR,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dioneLimoneneOxypurinol5'-DeoxyadenosineN-Methyl-D-aspartic acid4,5-Dihydroxynaphthalene-2,7-disulfonic acidMethionine sulfoxideGuanosine-5'-diphosphate5-amino-1H-imidazole-4-carboxylic acidDocos4,7,10,13,16-pentaenoyl carnitineHydrobenzoin4-Hydroxyoct-1-enoylglycineGluconapinAzelaic acid1-Methoxy-2-methylbenzeneN,N-Diphenyl-p-phenylenediamine2-Amino-2-methyl-1,3-propanediol2,3-Butanediol1,3-Dimethyluracil3-Isobutyl-1-methylxanthine1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholineEpinephrine4-Chloro-L-phenylalanine3-SulfocatecholLoganic acid(Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanoneTolueneTolterodine(5-Oxo-2-sulfo-2,5-dihydrofuran-2-yl)acetic acidPhosphocreatineGlucaro-1,4-lactoneHydroxytyrosolHydrocortisone cypionateDeoxycytidine2-Methylpropyl 3-hydroxy-2-methylidenebutanoateIsatinAc-Ser-Asp-Lys-ProNorvalineLeu-GlyDaidzeincis-7-Hexadecenoic Acid methyl esterPhrymarolin IfalseMetabolomic profiling of jejunal samples from ETEC-challenged yak calves supplemented with Pediococcus pentosaceus NQ0729<p>This study generated metabolomic data to investigate metabolic changes in yak calves following enterotoxigenic Escherichia coli (ETEC) challenge and Pediococcus pentosaceus NQ0729 supplementation. Yak calves were divided into three groups: a control group (CON), an ETEC-challenged group (ETEC), and a P. pentosaceus NQ0729-pretreated group followed by ETEC challenge (PET). Jejunal samples were collected after the animal trial and analyzed using liquid chromatography-tandem mass spectrometry (LC-MS/MS). The dataset was used to compare metabolic profiles among the three groups and to identify metabolites and metabolic pathways associated with ETEC challenge and probiotic intervention in yak calves.</p>2026-06-062026-06-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