The metabolites were identified by accuracy mass and MS/MS data which were matched with HMDB (http://www.hmdb.ca), massbank (http://www.massbank.jp/), KEGG (https://www.genome.jp/kegg/), LipidMaps (http://www.lipidmaps.org), mzcloud (https://www.mzcloud.org) and the metabolite database bulid by Panomix Biomedical Tech Co., Ltd. (Shuzhou, China). The molecular weight of metabolites was determined according to the m/z (mass-to-charge ratio) of parent ions in MS data. Molecular formula was predicted by adduct ion, and then matched with the database to realize MS identification of metabolites. At the same time, the MS/MS data from quantitative table of MS/MS data, were matched with the fragment ions and other information of each metabolite in the database, so as to realize the MS/MS identification of metabolites.
"],"repository":["MetaboLights"],"study_status":["Public"],"ptm_modification":[""],"instrument_platform":["Liquid Chromatography MS - negative - reverse phase","Liquid Chromatography MS - positive - reverse phase"],"chromatography_protocol":["The LC analysis was performed on a Vanquish UHPLC System (Thermo Fisher Scientific, USA). Chromatography was carried out with an ACQUITY UPLC ® HSS T3 (2.1× 100 mm, 1.8 µm) (Waters, Milford, MA, USA). The column maintained at 40°C. The flow rate and injection volume were set at 0.3 mL/min and 2 μL, respectively. For LC-ESI (+)-MS analysis, the mobile phases consisted of (B2) 0.1% formic acid in acetonitrile (v/v) and (A2) 0.1% formic acid in water (v/v). Separation was conducted under the following gradient: 0-1 min, 8% B2; 1-8 min, 8%-98% B2; 8-10 min, 98% B2; 10-10.1 min, 98%-8% B2; 10.1-12 min, 8% B2. For LC-ESI (-)-MS analysis, the analytes were carried out with (B3) acetonitrile and (A3) ammonium formate (5mM). Separation was conducted under the following gradient: 0-1 min, 8% B3; 1-8 min, 8%-98% B3; 8-10 min, 98% B3; 10-10.1 min, 98%-8% B3; 10.1-12 min, 8% B3.
"],"publication":["Bifidobacterium animalis subsp. lactis V9 Overcomes CYFRA 21-1-Linked Immunochemotherapy Resistance in NSCLC via Microbial Metabolites."],"submitter_name":["Cuijiao Feng"],"submitter_affiliation":["inner mongolia agricultural university"],"organism_part":["feces"],"technology_type":["mass spectrometry assay"],"disease":[""],"extraction_protocol":["Chemicals and reagents:
LC-MS grade methanol (MeOH) was purchased from Fisher Scientific (Loughborough, UK). 2-Amino-3-(2-chloro-phenyl)-propionic acid was obtained from Aladdin (Shanghai, China).
Instruments
High speed freezing centrifuge was obtained from Hunan Xiangyi Experiment Equipment Co., Ltd. (Hunan, China). Vortex mixer was obtained from Haimen Kylin-bell Lab Instruments Co., Ltd. (Haimen, China). Ultrasonic cleaner was obtained from Kunshan Shumei Experiment Equipment Co., Ltd. (Kunshan, China). Tissue grinder was obtained from Zhejiang Meibi Experiment Equipment Co., Ltd. (Zhejiang, China). Microporous membrane filters (0.22 µm) were purchased from Tianjin Jinteng Experiment Equipment Co., Ltd. (Tianjin, China).
Sample preparation:
1. Accurately weigh an appropriate amount of sample into a 2 mL centrifuge tube, add 600 µL MeOH (Containing 2-Amino-3-(2-chloro-phenyl)-propionic acid (4 ppm), vortex for 30 s;
2. Add steel balls, placed in a tissue grinder for 120 s at 50 Hz;
3. Room temperature ultrasound for 10 min;
4. Centrifuge for 10 min at 12,000 rpm and 4℃, filter the supernatant by 0.22 μm membrane and transfer into the detection bottle for LC-MS detection.
"],"organism":["Mus musculus","Homo sapiens"],"full_dataset_link":["https://www.ebi.ac.uk/metabolights/MTBLS13296"],"author":["Cuijiao Feng. inner mongolia agricultural university. 18829285357@163.com."],"data_transformation_protocol":["Data preprocessing
The raw data were firstly converted to mzXML by MSConvert in ProteoWizard software package (v3.0.8789) and processed using R XCMS (v3.12.0) for feature detection, retention time correction and alignment. Key parameters settings were set as follows: ppm = 15, peakwidth = c (5, 30), mzdiff = 0.01, method = centWave. The batch effect was then eliminated by correcting the data based on QC samples. Metabolites with RSD > 30% in QC samples were filtered and then used for downstream analysis.
"],"study_factor":["Treatment"],"submitter_email":["18829285357@163.com"],"sample_collection_protocol":["The origin of sample comes from Homo sapiens or Mus musculus feces with no any treatment and have only one timepoint
"],"omics_type":["Metabolomics"],"study_design":["Fecal","untargeted metabolites","Serum","non-small cell lung carcinoma"],"curator_keywords":["Fecal","untargeted metabolites","Serum","non-small cell lung carcinoma"],"mass_spectrometry_protocol":["Mass spectrometric detection of metabolites was performed on Orbitrap Exploris 120 (Thermo Fisher Scientific, USA) with ESI ion source. Simultaneous MS1 and MS/MS (Full MS-ddMS2 mode, data-dependent MS/MS) acquisition was used. The parameters were as follows: sheath gas pressure, 40 arb; aux gas flow, 10 arb; spray voltage, 3.50 kV and -2.50 kV for ESI(+) and ESI(-), respectively; capillary temperature, 325°C; MS1 range, m/z 100-1000; MS1 resolving power, 60000 FWHM; number of data dependant scans per cycle, 4; MS/MS resolving power, 15000 FWHM; normalized collision energy, 30%; dynamic exclusion time, automatic.
"],"metabolite_name":["O-1821","Prostaglandin G2","Methionine sulfoximine","Adefovir Dipivoxil","NP-010288","Alantolactone","licoagroside B","gamma-Aminobutyric acid","Ectoine","azoxystrobin acid","Kinetin","Leupeptin Pr-LL","4,4'-Dihydroxy-alpha-methylstilbene","Propoxyphene","trazodone hydrochloride","N-Benzoyl-4-methoxyanthranilate","Lupinine","Megastigmatrienone","N-Acetyl-D-tryptophan","Flunarizine 2HCl","NP-020078","PS(18_1(9Z)_0_0)","Ipratropium","Tributylphosphine oxide","Prostaglandin E2","Prostaglandin E1","3-hydroxy-C10-homoserine lactone","N-Amidino-L-glutamate","N-Benzoyl-4-hydroxyanthranilate","N6-Acetyl-L-lysine","(R)-flurbiprofen","Molindone","13S-hydroxyoctadecadienoic acid","Cyclopentynafil","NP-003960","7-Dehydrodesmosterol","NP-022238","NP-001798","Lamivudine","Fesoterodine fumarate (Toviaz)","1H-indole-2,3-dione 3-[N-(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazone]","Caffeic acid","4-[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]butanoic acid hydrochloride","(2E,4E)-1-[(2R,6S,14S,22S,25R)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0??,???.0???,????.0???,?a??.0?a???,????.0?a???,???a]pentacosa-7,9,11,16(21),17,19-hexaen-3-yl]hexa-2,4-dien-1-one","NP-015947","16-Oxopalmitate","Ritodrine","3-hexanoyl-NBD Cholesterol","N-Acetylneuraminic acid","Levetiracetam","MLS001048955-01!2,2-dimethyl-4,10-dihydro-3H-pyrano[2,3-b]quinolin-5-one","Vindoline","Yohimbine","D-Lyxose","(Z)-Neoxanthin","Xanthurenic acid","NP-017710","Florasulam","N1-[5-(2-furyl)-3-methylisoxazol-4-yl]-2,2-dimethylhydrazine-1-carboxamide","NCGC00380159-01_C33H52O13_","trans-Isoasarone","gamma-actinorhodin","NCGC00381274-01_C18H34O12_3-Hydroxy-3-(hydroxymethyl)-4-methylpentyl 6-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside","4-oxododecanedioic acid","Prostaglandin D1","Gentamicin A","BENZETHONIUM","Carmabin A","3alpha,11beta-Dihydroxy-5alpha-androstane-17-one","disodium 5'-guanylate","Lithocholic acid glycine conjugate","Neamine","(12Z)-9,10,11-trihydroxyoctadec-12-enoic acid","16-Hydroxytabersonine","Fluvoxamine","DL-PPMP","3-Methyladenine","4-Hydroxypropranolol","Teraspiridole C_130091","Indole","Tepraloxydim","Lovastatin","3-Methylindolepyruvate","Dextromethorphan","Prostaglandin A1","Nandrolone glucuronide","Peonidin 3-(6''-acetyl)glucoside","Beta-tocopherol","Methyl methanethiosulfonate","3-Methyloxindole","Icaridin","L-Carnitine","Leupeptin","Venlafaxine","D-Lysopine","PEG Monolaurate n4","Adenosine","CLOPIDOL","NP-003536","Dihydroactinidiolide","9-OxoODE","dIMP","N-lignoceroyl-5-hydroxytryptamide","Prostaglandin B1","2-(3,4-Dimethoxyphenyl)-5-methylamino-2-isopropylvaleronitrile","NP-015980","Guanidoacetic acid","NCGC00347643-02_C30H46O3_(5xi,9xi,13xi,18xi,19beta)-3-Oxolup-20(29)-en-28-oic acid","Linoleic acid","Sodium (2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl phosphate","MLS001160390-01!4-[[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid","Carfentanil","Campesterol","2,3-Dinor-8-iso prostaglandin F2alpha","5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide","Sorbose 1-phosphate","Acylated phloroglucinol","Tangeretin","MLS002154073-01!Denatonium benzoate3734-33-6","Melatonin","L-Phenylalanine","indigo carmine","N-Butyryl-L-homoserine lactone","Methyl farnesoate","Morphinone","Oleanolic acid","Vaccenic acid","Sphingosine","Flavin adenine dinucleotide disodium","Carbendazim","Uracil 5-carboxylate","Pyriproxyfen","(5R)-3-[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(hydroxymethyl)-1-methyl-2,5-dihydro-1H-pyrrol-2-one","Nicotinamide riboside","20-trifluoro-LTB4","Luteolin 7-galactoside","3,4-Dihydroanhydrorhodovibrin","Cyclobenzaprine","MMV676377","N(omega)-Hydroxyarginine","Neriifolin","alpha-Spinasterol","Geranyl acetate","N-(alpha-Linolenoyl) Tyrosine","Stearolic acid","N-Methylparoxetine","Cyclopeptine","MLS001140258-01!(2S)-2-[[(2S)-4-methyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoyl]amino]-3-phenylpropanoic acid","MLS002153946-01!Tetrandrine","N,N-Diisopropylethylamine (DIPEA)","Quinmerac","Aminomalonic acid","1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone","Lauryltrimethylaminium bromide","(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol","7-Oxobenz[de]anthracene","D-Ornithine hydrochloride","Irganox 1035","Flunisolide","1-Stearoyl-2-Arachidonoyl PC","3-Acetyl-2,5-dimethylfuran","Riboflavin reduced","(3S,9aS)-3-benzyl-octahydro-1H-pyrido[1,2-a]pyrazin-1-one","2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-6-methoxy-4-(prop-2-en-1-yl)phenol","4-Fumarylacetoacetate","(1S,4aS,7R,7aS)-7-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid","Sulfamethizole","Pefloxacin","avicularin","(1H-Indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone","N-{[(2R,4S,5R)-5-Ethyl-1-azabicyclo[2.2.2]oct-2-yl]methyl}-2-furamide","LSM-4504","SSR146977","DL-PDMP (hydrochloride)","Acetylcholine chloride","MCHB-1","Veratramine","Levonorgestrel","DIHYDRO TANSHINONE","NP-014287","Pipecolic acid","Nopaline","Glucose 6-phosphate","Gitoxigenin Diacetate","Mirtazapine","Methotrimeprazine","Oxysporidinone_130003","NP-006656","Stearic acid","8-Demethylnovobiocic acid","Cannabigerolate","(S)-Canadine","Beta-Tyrosine","N,N'-Dicyclohexylurea","6-Hydroxynicotinic acid","Taxusin","L-2,4-diaminobutyric acid","oxaline","Sulfanilamide","Euphorbiasteroid","Geranic acid","Ingenol-3-angelate","CAY10599","5-Guanidino-3-methyl-2-oxopentanoate","KHIVORIN","Diundecyl phthalate","MLS000876952-01!3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol","16-Methoxy-2,3-dihydro-3-hydroxytabersonine","CAY10590","DUARTIN (-)","1,5-Anhydrosorbitol","NP-015117","24-Noroleana-3,12-diene","LY255283","NP-002271","Thyrotropin releasing hormone","(2R)-5-hydroxy-7-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one","Carbimazole","MLS000860060-01!VER-3323 hemifumarate salt","13,16,19-Docosatrienoic acid","PC(14_0_0_0)","Thymine","NP-016437","1-Methyladenosine","Tamsulosin","3-Keto-4-methylzymosterol","D-Ribose","NAGABA","L-Alanyl-gamma-D-glutamyl-L-lysine","Licochalcone A","Avermectin A1b aglycone","1-(3,4-Dihydroxyphenyl)-5-hydroxy-3-decanone","Trospium","Megestrol acetate","Pirbuterol","L-Threonine","2-Aminophenol","alpha-Hydroxymetoprolol","Andrographolide","Disperse yellow 9","L-Leucine","8-Ethyl-12-methyl-3-vinylbacteriochlorophyllide d","6-hydroxy-5-methoxy-2-phenyl-4H-chromen-4-one","Sildenafil analogue","4-Hexyloxyaniline","Catechol","1-palmitoylglycerophosphocholine","Norsanguinarine","Rutarensin","NCGC00347377-02_C41H66O14_1-O-[(2beta,3beta,5xi,9xi,18xi)-2,23-Dihydroxy-28-oxo-3-(beta-D-xylopyranosyloxy)olean-12-en-28-yl]-beta-D-glucopyranose","NCGC00347875-02!2,4-bis(3-methylbut-2-enyl)-5-(2-phenylethyl)benzene-1,3-diol","AM404","DL-Homocystine","10E,12Z-Octadecadienoic acid","13-L-Hydroperoxylinoleic acid","PGF2alpha diethyl amide","11-Aminoundecanoic acid","Loperamide","MDMA Methylene homolog","Trimethoprim impurity C","Calcitriol","Ethyl icosapentate","Fenfluramine","MLS002154065-01!Thonzonium bromide553-08-2","Columbamine","Bioresmethrin","CAY10603","Orlistat","Thiamethoxam","Triethylgallamine","4,4'-Diisocyanatodicyclohexylmethane","Ornibactin C6","Ornibactin C8","Soyasapogenol B","Decarbamoyloxysaxitoxin","Lansoprazole","Vidarabine","PC(6_0_6_0)","Victoria Pure Blue BO","Cortivazol","L-Kynurenine","(2,6-dimethylmorpholino)(1-methyl-5-nitro-1H-pyrazol-4-yl)methanone","Creatine","diuron-desmethyl","Trimeprazine","Fragransin B2","Isoandrocymbine","Diaveridine","2-Methylserine","1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene acetaldehyde","Diisodecyl phthalate","NCGC00380425-01!1-(3,5-dihydroxyphenyl)-12-hydroxytridecan-2-one","2-[2-(2,6-Dimethylmorpholino)-2-oxoethoxy]phenyl N,N-dimethylcarbamate","(1S,4aS,7R,7aS)-7-hydroxy-7-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid","NCGC00347566-02_C34H59N3O9_1,7,13-Trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, 4,10,16-trimethyl-3,6,9,12,18-pentakis(1-methylethyl)-15-[(1S)-1-methylpropyl]-, (3S,6R,9S,12R,15S,18R)-","N6-Methyl-2'-deoxyadenosine","Xanthoxin","NP-017382","Rivenprost","Parathion-methyl","(3E,9E)-5,6-dihydroxy-14-isobutyl-9,12,13-trimethyl-6,7,8,10a,13,13a,14,15-octahydro-2H-[1]oxacyclododecino[2,3-d]isoindole-2,16(5H)-dione","6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone","Gentamicin C1a","MLS000515960-01!","NP-007111","Brassinolide","Tumonoic Acid E","Tumonoic Acid H","Ionomycin","Desmosterol","Euphol","NCGC00180414-02!2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid","2,4-diaziran-1-yl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine","Methylgingerol","Harmaline","4-Hydroxytamoxifen","NP-021863","Xanthopterin-B2","Procarbazine hydrochloride","4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol","Canrenone","3-hydroxy-tetradecanoic acid","Diphenhydramine","NP-016035","Enniatin B1","5-KETE","JWH 018 N-pentanoic acid metabolite","dAMP","NP-005394","Caryophyllene [T(-)]","1-Oleoyl Lysophosphatidic Acid (sodium salt)","2-[2-(2-acetamido-4-methylpentanamido)propanamido]-3-hydroxypropanoic acid","MLS000736975-01!","Amobarbital","2'-Deoxycytidine 5'-diphosphate sodium salt","Plastoquinol-9","1-O-(cis-9-Octadecenyl)-2-O-acetyl-sn-glycero-3-phosphocholine","Tripelennamine","Beta-Leucine","2-carboxy-Pyrimidine","L-Histidine trimethylbetaine","N-Acetyl-L-phenylalanine","Sumatriptan","trans-Zeatin-7-beta-D-glucoside","Dihydroxyacetone phosphate","tridecanal","D-Maltose","Fluprostenol serinol amide","7-Methyladenine","NP-008474","Saccharopine","JWH030","Tyramine","Granisetron","[6]-Shogaol","3-Vinyl-1,2-dithiacyclohex-4-ene","12-Hydroxydodecanoic acid","DIHYDROGAMBOGIC ACID","Deoxyadenosine","NP-019126","Cysteinylglycine","(2R,3R,4S,5S,6R)-2-[(3Z)-hex-3-en-1-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol","3-Deazaneplanocin A","Edrophonium","fenticonazole nitrate","NSC 23766","5'-Phosphoribosyl-N-formylglycinamide","L-Gln","NCGC00380446-01_C16H19N3O5_11-Hydroxy-11-isopropyl-4-methoxy-8-methyl-10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione","Stigmastanol","Diethylcarbamazine","Pesticide3_Propoxur_C11H15NO3_Baygon","Hydroxyphenyllactic acid","18-carboxy dinor Leukotriene B4","Salicylic acid","4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol","Manidipine","3,5-DMA","Choline","epsilon-Caprolactone","Capsidiol","NCGC00179940-02_C39H64O13_beta-D-Glucopyranoside, 3,23-dihydroxyspirostan-6-yl 6-deoxy-4-O-(6-deoxy-alpha-L-mannopyranosyl)-","CARBETAPENTANE","MLS001141004-01!1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide","Monocrotaline","Acetylcysteine","PRZ_M282","(7'R)-(+)-Lyoniresinol 9'-glucoside","Gentian Violet","Umbelliferyl Arachidonate","Asymmetric dimethylarginine","(6Z)-Octadecenoic acid","9,16-dihydroxy-6-(hydroxymethyl)-2,6,11-trimethyl-14-oxo-15-oxatetracyclo[8.7.0.0??,???.0?a??,?a???]heptadec-12-en-8-yl acetate","Betulin","Bis(4-ethylbenzylidene)sorbitol","(2S)-Flavanone","FOSFOSAL","Exemestane","Zeaxanthin-myristate","MBZP","AUDA","3-Dehydroteasterone","Palmitoyl-L-carnitine","L-Aspartic acid","Zingiberene","Protoporphyrin IX","6-hydroxy Chlorzoxazone","Dihydrocholesterol","L-Targinine","Menthyl pyrrolidone carboxylate","6-Hydroxy-1-(hydroxymethyl)-5-{2-[(4-methoxybenzyl)amino]-2-oxoethyl}-1,4a-dimethyldecahydro-2-naphthalenyl propylcarbamate","Methyllycaconitine","NP-013854","3-O-feruloyl-D-quinic acid","Mifepristone","Epsilon-caprolactam","p-Aminobenzoic acid","MLS001165768-01!FINASTERIDE98319-26-7","5alpha-Ergosta-7,22-diene-3beta,5-diol","Thiocholesterol","Cimetidine","Dethiobiotin","C16 Lactosyl Ceramide (d18_1_16_0)","3-Acetoxyurs-12-en-23-oic acid","1-(3,4-dimethylphenyl)-3-piperidinopyrrolidine-2,5-dione","Indole-3-carboxylic acid","Irinotecan","Methyl gibberellin A9","NCGC00385760-01!(2S,3S,9R,13R,14S,16R)-2,3,16-trihydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-6-en-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one","(R)-ar-Turmerone","Levorphanol","Biotin-NHS","val-leu-pro-val-pro","5-Methoxytryptophol","Propiomazine","Methyl Deoxycholate","1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3-phosphocholine","Phosphoglycolic acid","MLS001076487-01!Ouabain octahydrate","1-PHENYLBIGUANIDE","2-Methoxyresorcinol","CDP","Aspartame","UDP-a-D-Galactose disodium salt","(plusmn)alpha-CMBHC","Aminoglutethimide","N1,N12-Diacetylspermine","NP-021292","Thiolutin","Communesin A (identified trough in silico generated spectrum)","Pholcodine","Dehydroabietic acid","Vasicinone","1-[2-(2-Chlorophenyl)-5-(3-pyridyl)-2,3-dihydro-1,3,4-oxadiazol-3-yl]ethan-1-one","Biotin","GMP","Phytyl diphosphate","L-Proline","Hydromorphone","Boc-Pro-DVal(NMe)-Val-OMe","Buflomedil","1-Methylxanthine","Tributyl citrate","Artemetin","Myclobutanil","Methylphenidate","N-Arachidonyl dopamine","Carbofuran","Hydroxykynurenine","5-Nitro-2-(3-phenylpropylamino)benzoic acid","Aucubin","Kanamycin B","alpha-Tocopherol","Aurilide B","esculin hydrate","1,2,3-Trihydroxybenzene","Butyrylcarnitine","L-Asparagine","Cannabinol","imidocarb","Oleic acid","Methyl diacetoxy-10-gingerdiol","4-methoxy-6-(2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-2H-1,3-benzodioxole","Lorazepam","Dicyclomine","Methyl Fexofenadine","NCGC00380573-01_C37H50O10_2-Butenoic acid, 2-methyl-, 5-(acetyloxy)-8-(3-furanyl)hexadecahydro-1,1,5a,7a,10b-pentamethyl-7-(2-methyl-1-oxopropoxy)-3-oxooxireno[1',5']cyclopenta[1',2'_5,6]naphth[2,1-c]oxepin-11-yl ester, (2E)-","D-erythro-Sphingosine C-15","N-Acetyl-L-glutamate 5-semialdehyde","NCGC00385008-01!3-[4-[5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid","Moupinamide","O-1918","Heptanoyl thio-PC","Linatine","2-Amino-2-deoxyisochorismate","NCGC00170014-03!(E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide","PGF1alpha Alcohol","NCGC00381318-01![3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate","MLS002207125-01!Sarafloxacin hydrochloride trihydrate91296-87-6","MMV676063","Guanosine","Sinapyl alcohol","Bisdemethoxycurcumin","N1-(3,5-dichlorophenyl)-3-amino-3-hydroxyiminopropanamide","Trimethoprim","(1R,9R)-5-Cyclohexyl-11-(propylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one","Chlorpromazine","Dipropylene glycol dimethyl ether","Dichlofluanid","Gliquidone","5-Hydroxythiabendazole","Coproporphyrin I","Glycylglycylglycine","Apiole","Midodrine","Amifostine","NP-018915","N-Nitrosodi-n-butylamine","Dichlorvos","Fenuron","NP-001257","(+)-Tetrandrine","PPG Acrylate n5","Spinosyn A","Pindolol","CORALYNE","Kaempferol 3-O-arabinoside","1-(4-benzhydrylpiperazino)-3-[4-(1,2,3-thiadiazol-4-yl)phenoxy]-2-propanol","PPG Acrylate n6","Clasto-Lactacystin beta-lactone","Streptozocin","Jamaicamide B","Methyl (2R,4S,6S,12bR)-2-[(2-acetamidoethyl)amino]-4-(2-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate","7-(1-pyrrolidinyl)pyrimido[4,5-d]pyrimidin-4-amine","NP-013210","gamma-L-Glutamyl-D-alanine","4-(2-chloro-6-fluorobenzyl)-3,5-dimethyl-4-prop-2-ynyl-4H-pyrazole","Palmatine","Cerulenin","Fasciculic acid C","14alpha-Hydroxy-5beta-cholest-7-ene-3,6-dione","L-Glutamic gamma-semialdehyde","2-Nitrobenzamide","(-)-Stercobilin","Aspartyl-Glutamate","1-(2,6-difluorobenzyl)piperidine hydrochloride","Argininosuccinic acid","(2R,3S,4S,5R,6R)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4-diol","Trihexyphenidyl","Sitagliptin","Resorcinolnaphthalein","6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid","Glycylproline","NCGC00381332-01_C28H38N2O7_Spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalene]-7(3H)-acetic acid, alpha-(3-amino-3-oxopropyl)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-","Mitomycin A","Cortexolone","Triethylamine","1-Stearoyl-2-Arachidonoyl PC-d8","U-51605","Dimethyl trisulfide","3-hydroxy-6-[(4E)-3-hydroxy-2,4-dimethylhept-4-enamido]-2,4-dimethyl-5-oxohexanoic acid","5-Acetoxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-3-cyclohexen-1-yl 3-methylbutanoate","Lopinavir","nadifloxacin","CMP","Spectinomycin","8-Methoxykynurenate","Norfloxacin","[3-({3-[(Cyclopropylmethyl)amino]-3-oxetanyl}methyl)-1,2-oxazol-5-yl]methanol","Ammeline","11-Dehydro-thromboxane B2","Norlinolenic acid","(R,E)-S-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl ethanethioate","[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-2-methylbut-2-enoate","3',4'-Dimethyl-?-ethylaminovalerophenone","luteoxanthin","Neocuproine","3-Methoxyanthranilate","Homo-anatoxin","Ginsenoside Rg3","Metolachlor","Octadecanamide","8,11,14-Eicosatrienoic acid","Sodium taurocholate","m-Cresol","[(3R,4S)-3-[(7-Methoxy-3,4-dihydro-1-isoquinolinyl)methyl]-1-(propylcarbamoyl)-4-piperidinyl]acetic acid","4-Methoxy-butyryl fentanyl","Myricetin 3-galactoside","Methyl hexadecanoic acid","5-Methoxydimethyltryptamine","Oxethazaine","dihydrozeatin-9-b-D-glucoside","Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside","Oleyloxyethyl Phosphorylcholine","2'-Deoxymugineic acid","4'-(Imidazol-1-yl)acetophenone","Capsaicin","4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl laurate","Nicotinamide ribotide","24-Methylenecycloartanol","4-Octylphenol","Magnesium protoporphyrin","Tetraglyme","34_6(16Z,19Z,22Z,25Z,28Z,31Z)","Episterol","Phenacetin","Aminopterin","NP-007866","CB-13","MLS001332578-01!Salmeterol xinafoate94749-08-3","AL 8810 Methyl ester","4-Acetamidobutanoic acid","Ginsenoside Rh3","Oxymetazoline","L-Methionine S-oxide","Cytidine","(+_-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone","Geissolaevine","L-Glutamic acid 5-phosphate","Lupanine","3-Dehydro-2-deoxyecdysone","Thalsimine","5-Phospho-D-ribose 1-diphosphate pentasodium salt","(2E,4E)-N-(1,3-dihydroxy-3-methylpentan-2-yl)-2-methylhexa-2,4-dienamide","Phosphoserine","12-Deoxyphorbol 13-palmitate; (1aR,1bS,4aR,7bR,8R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl palmitate","Ketorolac","Norethindrone","10-Hydroxydecanoic acid","N1-phenethyl-3-(2-thienyl)acrylamide","Phytolaccasaponin G","R-Salbutamol","6-Hexyltetrahydro-2H-pyran-2-one","Strychnine","Trioxsalen","2-Hydroxyestrone","Deoxycorticosterone 21-glucoside","2'-Dehydrokanamycin A","4-Amino-4-deoxychorismate","Amitriptyline","4-acetyl-4-(ethoxycarbonyl)heptanedioic acid","Delta-Tocopherol","Salinomycin, Sodium","Nootkatone","Codeine","(10aS)-10,10a-Dihydrophenazine-1-carboxylate","_130100","NP-003491","8-Ethyl-12-methylbacteriochlorophyllide d","Pentylenetetrazole","5-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-5,6,8a-trimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2,3-diol","N-(6-methoxypyridin-3-yl)thiophene-2-carboxamide","Neoxanthin","2,3-dihydrothieno-Thiadiazole Carboxylate","NCGC00384943-01_C38H53NO11_(3alpha,5beta,9beta,10alpha,14beta)-3-Acetoxy-14-(2,4-dihydroxy-5-oxo-2,5-dihydro-3-furanyl)-15-{[(2R,5R,6S)-5-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-8,13-dimethylpodocarp-12-en-16-yl 5-methyl-1H-pyrrole-2-carboxylate","Strychnophylline","Digoxin","Chlorfenvinphos","Ursinoic Acid","4-Chloroaniline","9(S)-HPODE","D-Ribose 5-phosphate","3-Dehydroecdysone","ethyl 4-amino-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate","Sparfloxacin","NP-007425","Xylometazoline","N-{4-[1-cyano-2-(4-pyridyl)vinyl]phenyl}urea","gamma-Glutamyl-beta-aminopropiononitrile","Sinapine","Dapdiamide C","T2 Triol","benzyl 4-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}tetrahydro-1(2H)-pyridinecarboxylate","Imazapic","Nalbuphine","biperiden hydrochloride","NCGC00160284-01!6-HYDROXYIMINO-IMPERIALINE","5-Formiminotetrahydrofolic acid","Minovincinine","Cortisol 21-acetate","1-Stearoyl-2-Oleoyl-sn-Glycero-3-[Phospho-rac-(1-glycerol)]","Antibiotic JI-20A","enniatin A1","NP-021710","Phenelzine","Latanoprost ethyl amide","(S)-Autumnaline","6-Paradol","Taraxerol","Quinolin-2-ol","5-Aminopentanal","Serotonin","Primidone","NCGC00381308-01_C47H76O17_(3beta,5xi,9xi,18xi,22beta)-22,25-Dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid","10-Formyltetrahydrofolate","NCGC00384950-01!19-hydroxy-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosanoic acid","1-{4-[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]phenoxy}-3-methylbutane-2,3-diol","3-hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-6-phenylhexanamide","5,6-Dihydro-5-fluorouracil","Yamogenin","Neosolaniol","N-Acetylserotonin","Harmine","11Z-Eicosenoic acid","Anabasamine","Oleoylcarnitine","Fenpropimorph","Harpagoside","1-Oleoyl-2-acetyl-sn-glycerol","Fisetin","[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate","4,5,8-trihydroxy-5-(hydroxymethyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-decahydronaphthalen-2-yl 3,4-dihydroxy-2-methylidenebutanoate","Levamisole","Himbacine","17a-Estradiol","2-Acetamidofluorene","PDMP","15-Deoxy-d-12,14-PGJ2","CGS 12066B","2-Phenylethanol","NCGC00016333-05_C14H13NO4_4,7,8-Trimethoxyfuro[2,3-b]quinoline","2-[(5-isopropyl-3,8-dimethylazulen-1-yl)methylidene]hydrazine-1-carbothioamide","Buformin","Pelletierine","Betaxolol","Nevirapine","Levallorphan","epsilon-(gamma-L-Glutamyl)-L-lysine","5-Methylbarbiturate","(2Z,4S,5R)-2-Amino-4,5,6-trihydroxyhex-2-enoate","p-Cymene","17-phenyl trinor Prostaglandin A2","phenylethylamide 359","Lenacil","Butyryl fentanyl-d5","2-Hydroxybutyric acid","Ophthalmic acid","(S)-N-Methylcoclaurine","MLS002222329-01!26305-03-3","NP-020414","Cyclopropyl fentanyl-d5","Homocitrulline","Enoxacin","N2'-Acetylgentamicin C1a","(3Z)-3-[{1,6-Dimethyl-2-[(1E,3E)-1,3-pentadien-1-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}(hydroxy)methylene]-5-(1-hydroxyethyl)-2,4-pyrrolidinedione","N?-({1,3,4-trihydroxy-5-[(N-methylvalyl)amino]cyclohexyl}carbonyl)phenylalaninamide","Gamma-Tocotrienol","Nicotinuric acid","Cortisone","(+)-Bebeerine","N1-(1H-indol-4-yl)cyclohexane-1-carboxamide","S-Methyl-L-methionine","Imidazol-5-yl-pyruvate","(3S)-3,6-Diaminohexanoate","Zygadenine","Protocatechuic acid","Ellagic acid","7,8-Dihydropteroic acid","Aluminum dimerumic acid [M+Al-2H]","ANTIMYCIN A (A1 shown)","NP-019000","Darunavir Ethanolate (Prezista)","Allocholic acid","(S)-3-Hydroxy-N-methylcoclaurine","Queuine","6-Aminopenicillanic acid","Cucurbitacin D","Cucurbitacin E","Cucurbitacin B","Carbamazepine","Leptomycin B","1,7,8-Trihydroxy-3-methyl-2,3,4,7-tetrahydro-12(1H)-tetraphenone","L-Methionine","1-(4-nitrophenyl)piperidine","NP-019491","Theophylline","Thonizide","NP-021797","Vomitoxin","Toyocamycin","Pleiomutine","N-Acetylornithine","Salidroside","6-Hydroxymelatonin","Neocnidilide","Bis(2,2,6,6-tetramethyl-4-piperidyl)sebacate","NCGC00385214-01_C35H54O9_beta-D-Xylopyranoside, 1,3,4,6,7,7a,7b,8,9,10,11,13,13a,15,15a-pentadecahydro-13-hydroxy-11-(1-hydroxy-1-methylethyl)-1,1,7a,8,13a-pentamethyl-10,12a-epoxy-2H,5H-cyclopropa[1',8'a]naphth[2',1'_4,5]indeno[2,1-b]oxepin-2-yl","Tridemorph","N7-Methylguanosine","Mannitol","Pyroglutamic acid","Ecdysone","Bis(methylbenzylidene)sorbitol","Pyridoxamine","Rilmenidine","6,6'-(1,2-phenylene)bis(1,3,5-triazine-2,4-diamine)","Aurachin B","Quercetin-7-O-rhamnoside","Androsterone","3-O-alpha-Mycarosylerythronolide B","Benzoguanamine","Palmitoyl Ethanolamide-d4","DL-Dopa","Gentamicin X2","NP-007491","Campestanol","2-O-methyl PAF C-18","NP-021781","Dihydromacarpine","Palmitoyl Ethanolamide-d5","LysoPE(14_1(9Z)_0_0)","NCGC00381270-01!(5E)-4,7,8-trihydroxy-2-(2-hydroxypentyl)-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one","Kyotorphin","Dibutyl phthalate","N2-Isobutyryl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxyguanosine","Ursodeoxycholic acid","Tolperisone","GF 109203X","7-Methylxanthosine","Baclofen","(24R,24(1)R)-Fucosterol epoxide","Ethylphenidate","MLS001077329-01!","NCGC00380718-01_C29H40O8_2-Butenoic acid, 2-methyl-, 1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxopropoxy)-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, (2E)-","4-{7-Acetoxy-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-2(6H)-isoquinolinyl}butanoic acid","Iminoarginine","Fenthion","Strychnohexamine","Dyclonine","N-Alpha-acetyllysine","Angeloylzygadenin","Flunarizine","NP-013736","2-Aminobenzoic acid","4-Hydroxyphenylretinamide","Prostaglandin F2a","11b-Hydroxyandrost-4-ene-3,17-dione","2,22-Dideoxy-3-dehydroecdysone","Mefloquine","2-Chloroadenosine","(-)-alpha-Curcumene","3,4-Dihydroxyphenylglycol","N-Methyl-L-glutamic acid","1,2-Dihexanoyl-sn-glycerol","6-Amino-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide","Bellericagenin B; (2?,3?,5?,9?,18?,19?)-2,3,19,23,24-Pentahydroxyolean-12-en-28-oic acid","13(Z)-Docosenoic Acid","Lupeol","N1-Acetylspermine","2-Acetamidoethylphosphonate","Chlorpheniramine","Prostaglandin A1-biotin","Manumycin A","HQL-79","S-Adenosylmethioninamine","Phenylacetylglutamine","Pleiomutinine","(E)-4-Octenoic acid","15-deoxy-delta-12,14-PGJ2-d4","11-O-Demethyl-17-O-deacetylvindoline","MLS001334042-01!WAY-100635 maleate salt","Lunarine","Kenpaullone","L-Histidine","PE(19_1(9Z)_0_0)","Lutein","Citrulline","Psymberin","Castasterone","Carboprost","Itopride","Nematophin","3beta,5beta-Ketotriol","Neocembrene","7-(2-aminophenyl)heptanoic acid","Koninginin A","Ro 31-7549","4-(cyclohexylcarbonyl)-1-phenethylpiperazine-2,6-dione","Marindinin","N2-Succinyl-L-ornithine","Estradiol","3,4-Dihydroxymandelic acid","(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-trimethyl-2,5-dioxo-2H,3H,3aH,4H,4aH,5H,7aH,8H,9H,9aH-azuleno[6,5-b]furan-4-yl 2-methylpropanoate","10,11-Dihydroxycarbamazepine","Isobornyl propionate","Jasmone","NP-013538","Xanthoxyletin","N1-[3-(trifluoromethyl)phenyl]-4-chlorobenzamide","2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzoic acid","15-Acetyl-4-deoxynivalenol","ascr#7","2-Aminobenzenesulfonate","3,4-Dihydroxymandelaldehyde","Capsanthin","16-phenoxy tetranor PGF2alpha methyl amide","5-Hydroxylysine","N2-Succinyl-L-glutamic acid 5-semialdehyde","Mepivacaine","7,8-Diaminononanoate","Anandamide O phosphorylcholine from Mulder Biochemistry 2006 45 38 11267 11277","enniatin A","Oleamide","TEGASEROD","Hydrocortisone aceponate","4-Amino-5-hydroxymethyl-2-methylpyrimidine","Dioscin","Nor-9-carboxy-?9-THC","Heliotrine","14(S)-HDHA","Lidocaine","N-Demethylpromethazine","Glycerol 3-phosphate","4'-O-Methylnorbelladine","5?-Androstan-3,6,17-trione","(2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-one","Erucic acid","NP-012268","cholanic acid","iodinated analogue of makaluvone","N-arachidonoyl dihydroxypropylamine","Indoleacetaldehyde","Deoxyuridine-5'-triphosphate","Imazaquin","Echitamine","MLS001076292-01!11BETA,17ALPHA,21-TRIHYDROXY-4-PREGNENE-3,20-DIONE 21-CAPRYLATE","2-Biphenylol","petiolaroside","(2-anilino-4-methyl-1,3-thiazol-5-yl)(1-benzothiophen-2-yl)methanone","TRIBOA-glucoside","L-NIO","NP-001134","Cycloaspeptide A_120252","2-(14,15-Epoxyeicosatrienoyl) Glycerol","6'-Oxo-G418","3-hydroxy-hexadecanoic acid","LY 294002","LSM-4394","Melphalan","1,4_3,6-Dianhydro-2-[(cyclohexylcarbonyl)amino]-2,5-dideoxy-5-{[4-(3-fluorophenyl)-2-pyrimidinyl]amino}-L-iditol","Cyclopentolate","Nitrendipine","Pifithrin-&mu","NP-014891","[6]-Dehydrogingerdione","NCGC00384850-01_C25H33N5O7_2-({3-Phenyl-3-[(N-{2-[(1H-pyrrol-2-ylcarbonyl)amino]butanoyl}seryl)amino]propanoyl}amino)butanoic acid","3-Dehydroshikimate","2-[3-[(E)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid","LSM-4387","Avenasterol","MLS000563157-01!","Isopentenyl adenosine","Goniomedine A","5a-Tetrahydrocortisol","Daidzin","Stearidonic acid","9b-hydroxy-6,6,9a-trimethyl-3-oxo-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-9-yl 2-acetamido-3-methylbutanoate","Nonyltrimethylammonium","NP-015331","Thioguanine","14-bromo-7,8-dehydrodiscorhabdin C (+2 isotope))","2,5-bis(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-3-ol","N,N-dimethyl arachidonoyl amine","N-Acetyl-O-demethylpuromycin","NCGC00380799-01!5-[5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3-hydroxydecanoic acid","tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate","1-Hydroxymethylnaphthalene","MLS002153841-01!Iobenguane sulfate","(-)-Jasmonic acid","3-Dehydrosphinganine","Tetrahydrocortisone","Phenolphthalein","Lividamine","Pyrethrosin","Strychnopentamine","Dehydroepiandrosterone sulfate","2-Isopropyl-3-oxosuccinate","2-[(1-benzothiophen-3-ylmethyl)amino]-1-phenylethan-1-ol","Methoxyphenamine","NCGC00179944-04_C42H70O14_(24Z)-26-(Hexopyranosyloxy)-1,21-dihydroxy-9,19-cyclolanost-24-en-3-yl hexopyranoside","5-Dehydroavenasterol","NP-022095","Flucytosine","AICAR","laccaic acid A","Trehalose","Procainamide","Meperidine","2-({2-[(tert-butoxycarbonyl)amino]propanoyl}amino)-3-phenylpropanoic acid","(S)-4-Hydroxymandelate","Tropate","Benzeneacetonitrile, Alpha-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-Alpha-(1-methylethyl)-, (R)- [CAS]","Dehydrocostus lactone","Epinastine","Eriodictyol","NP-005982","24-Methylenecholesterol","1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol","Lupenone","Protoporphyrinogen IX","Isoxaben","MLS002637604-01!phenyl(piperidin-1-yl)methanone","3-Bromo-N,N-dimethylaniline","Myriocin","Glycylleucine","L-Arogenate","Valeryl fentanyl","Bilobalide A","Atrazine","MLS001077357-01!6-ETHOXY-2-BENZOTHIAZOLESULFONAMIDE","NCGC00380796-01_C28H39NO_2-Naphthalenol, decahydro-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylene-1-(4-methyl-3-penten-1-yl)-, (1S,2S,4aR,5R,8aR)-","Procarbazine","Quinestrol","Zolmitriptan","N,N-diisopropyl-3-nitrobenzamide","7a-Hydroxycholesterol","Tylactone","2-Deoxystreptamine","(+_-)-JWH 073 N-(3-hydroxybutyl)-d5","Glycocholic acid","Tolytoxin","16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester","2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0?a,?a???.0???,?a???.0???,?a???.0???,?a??]tricosa-6(14),7,12-trien-11-one","Hygromycin B","Creatine ethyl ester","Glutethimide","NP-020713","beta-Alanyl-L-arginine","Squalene","MLS001141325-01!(2S)-2-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid","5-Fluoro AMB metabolite 2","Terbinafine","AM1248","Anandamide","Dolichotheline","Colchicine","2',5,6-Trimethoxyflavone","(2R,3R)-3-Methylglutamyl-5-semialdehyde-N6-lysine","Ecgonine methyl ester","Dihydrogeranylgeranyl diphosphate","3beta,5beta-Ketodiol","Asiatic acid","2,4-Dihydroxy-6-(hydroxymethyl)-3-[(6-hydroxy-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenyl)methyl]benzaldehyde","Sodium deoxycholate","Cyanidin 3-O-(6-O-p-coumaroyl)glucoside-5-O-glucoside","Honokiol","2-Amino-2-deoxy-D-gluconate","1-(4-pentylphenyl)ethylamine hydrochloride","(S)-Abscisic acid","(2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide","3-Ketosphingosine","Butyl palmitate","(2S,3S,4S,8R,9S,13R,14R,15R,16R)-3,4,8,14,15-pentahydroxy-2,13,16-trimethyl-6-methylidene-10-oxatetracyclo[7.6.1.0??,???.0?a??,?a???]hexadecan-11-one","5-Fluoro THJ","(3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0??,???.0?a?a,?a???]heptadec-9-en-14-yl]butyl]-3,5-dimethyloxolan-2-one","4,4'-(Isopropylidenebis(4,1-phenyleneoxy))dianiline","4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-benzofuranone","(S)-8-(2-hydroxy-2,2-diphenylacetoxy)-1-methyl-1-azoniabicyclo[2.2.2]octane","MEX_278.1387_17.3","2-[3-methyl-2-(methylimino)-4-oxo-1,3-thiazolan-5-yl]acetic acid","Piperocaine","Pyrimidodiazepine","Epothilone B","Sorbitol","beta-Alanyl-L-lysine","Valpromide","N'5-(2-chlorobenzylidene)-4-methyl-2-(1H-pyrrol-1-yl)-1,3-thiazole-5-carbohydrazide","3-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one","O-Phosphoethanolamine","Naltrexone","Geranylacetone","Lithocholic acid","17-trifluoromethylphenyl trinor PGF2alpha methyl ester","Loratadine","(R)-2-O-Sulfolactate","Procymidone","Alpha-dimorphecolic acid","Ziprasidone hydrochloride","Myristoleic acid","(10S)-Juvenile hormone III diol","16-Methoxytabersonine","20a,22b-Dihydroxycholesterol","Prednisone","Retinoyl b-glucuronide","Leukotriene E4","Monoethylglycinexylidide","5-{[amino(imino)methyl]amino}-2-[(tert-butoxycarbonyl)amino]pentanoic acid hydrochloride hydrate","Nialamide","Conessine","Undecanoic acid","NCGC00386093-01_C34H43N3O6_","Tetrahydropalmatine","Altrenogest","Doxylamine","MONENSIN SODIUM (monensin A is shown)","QUININE ETHYL CARBONATE","2-Deoxyecdysone","D-Phenyllactic acid","L-Tryptophan","Methoxamine","Cyclizine","ApNA","Ebastin","NP-007763","Oxoamide","Magnoflorine","4-Guanidinobutanoic acid","Cholesterol","BALSALAZIDE","Somocystinamide A byproduct","Gitogenin","MLS002207159-01!3,5-Dinitrobenzamide121-81-3","Parthenolide","Domoic acid","Sarafloxacin","NP-022500","Quinapril","Tryptamine","meso-2,6-Diaminoheptanedioate","NP-017152","(2R,3R,4S,5S,6R)-2-{[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol","9-cis-Retinal","16-Hydroxy hexadecanoic acid","N'2-imino(2-pyridyl)methylfuran-2-carbohydrazide","MLS001142929-01!tert-butyl (2S)-2-[4-[[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate","16-Heptadecyne-1,2,4-triol","Retapamulin","cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine","Steviobioside","Dipyridamole","Docosahexaenoyl Serotonin","Simazine","N-Acetyl-beta-glucosaminylamine","2-thio-PAF","7-Oxodeoxycholate","Carvedilol","Paraxanthine","6'-Dehydro-6'-oxoparomamine","Gentamicin A2","Enterolactone","Lomefloxacin","Germerin","Rescinnamine","Indole-3-acetate","1,1-Dimethylbiguanide","Nicotinic acid mononucleotide","Octyl decyl phthalate","Quinolinic acid","4-(4-hydroxy-2,6,6-trimethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)butan-2-one","(E)-Monocrotophos","5-Methylcytosine hydrochloride","2-(2-thienyl)-4H-chromen-4-one","2-Hydroxyphenethylamine","Allocystathionine","MLS001148643-01!17ALPHA-HYDROXYPROGESTERONE CAPROATE630-56-8","4-{3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methylbutyl}benzene-1,2-diol","1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol","2-Pentylfuran","Glycyl-glycine","N-(tert-butyl)-N'-phenethylurea","Chitobiose","MLS002153254-01!4-Chloro-DL-phenylalanine methyl ester hydrochloride14173-40-1","4a-Carbinolamine tetrahydrobiopterin","Phosphonoacetate","Poly THF n5","Cefadroxil","Phylloquinol","Spongiacidin A","Santonine Oxime","2-Amino-3-phosphonopropionic acid","Mitomycin","Nervonic acid","Trinexapac-ethyl","MLS001157801-01!tert-butyl (2S)-2-[4-[[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate","Pergolide","Dihydrojasmone","Ciliatine","Nicotinamide hypoxanthine dinucleotide sodium salt","(R)C(S)S-Alliin","Roseotoxin A","Glycerophosphocholine","N-Glycolylneuraminic acid","Ergothioneine","ADBICA","1-Aminocyclopropanecarboxylic acid","2-(4-nitrophenoxy)ethyl 5-bromo-2-furoate","2,3-Dinor-8-iso prostaglandin F1alpha","1-benzylpiperazine","Trilostane","16-phenoxy tetranor PGF2alpha isopropyl ester","Propazine","4-{[3,5-Bis(sec-Butyl)-4-oxocyclohexa-2,5-dienyliden]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one","Cybutryne","NP-011878","indoline","(1E)-3-hydroxy-3-[(4Z)-3-hydroxy-5-oxo-4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)oxolan-2-yl]-2-methylprop-1-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate","Peniciside","N-Acetylhistidine","Afzelechin","2-Keto-6-aminocaproate","(S)-Reticuline","N-Acetylputrescine","O-Acetylcarnitine","Tryptophan","4S,5S-antillatoxin A","Mannitol 1-phosphate","Xanthine","N-{2-[4-(2-Methoxyphenyl)piperazino]-1-methylethyl}-N-pyridin-2-ylcyclohexanecarboxamide","L-Glutamine","PEG n10","(2E,2'E)-N,N'-1,4-Butanediylbis[3-(4-hydroxyphenyl)acrylamide]","Methaqualone","Deferrioxamine E","N-Acetylmuramate","5-Hydroxymethyluracil","Docosapentaenoic acid methyl ester","Aldosterone","NCGC00347633-02!7-benzyl-11,14,20-trimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone","ATHPINACA isomer 2","13-(acetyloxy)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0??,???.0?a?a,?a?l]pentadeca-3,8-dien-14-yl (2E)-2-methylbut-2-enoate","Mercaptopurine","Dibromophakellin - CASMI2016 Category 1 - Challenge 1","Dulcin","4-(1-piperazinyl)-1H-Indole (hydrochloride)","Indoxyl sulfate","10-Hydroxycarbazepine","Phosphorylcholine","Ile-Gly-OH","Chlormadinone acetate","MLS002153446-01!Taurocholic acid sodium salt hydrate","Ergoloid_Mesylate","13-hydroxy-2,6,6,10,11-pentamethyl-14-(4,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0??,???.0?a?a,?a???]heptadec-14-en-5-one","Procaine","D-Arabitol","4-Oxatetradecanoic acid","NCGC00380472-01!4,7,8-trimethoxy-3,5-dimethylchromen-2-one","Sarsasapogenin","Sedoheptulose","NP-021245","Tropatepine","2'-Deamino-2'-hydroxy-6'-dehydroparomamine","NP-003800","2-Deoxycastasterone","Isolithocholic acid","Thromboxane B2","Rakicidin D","N2-Succinyl-L-arginine","Citalopram","NP-012767","NP-012768","Altamisic acid; 3-[(3aS,8R,8aR)-8-Hydroxy-6,8-dimethyl-3-methylene-2-oxo-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]furan-7-yl]propanoic acid","Zolpidem-d6","Perillic acid","N-Acetyl-b-glucosaminylamine","Isocytosine","Uridine 5'-diphosphoglucose disodium salt hydrate fromSaccharomyces cerevisiae","ETHAVERINE","5-Hydroxy-L-tryptophan","Sinapate","CP 80633","Cochlioquinone A","Deoxyribose","ethyl 2-{[(hexylamino)carbonyl]amino}-3-phenylpropanoate","Riboflavin","3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-octahydro-1H-indene-4-carboxylic acid","Arabidiol","Cephalosporin C","PIPEMIDIC ACID","5?amino?3,3?dimethyl?6?[(1E)?2?(4?methylphenyl)diazen?1?yl]cyclohexa?1,5?dien?1?ol","Nicotinate D-ribonucleoside","URB754","Besonprodil","O-Succinyl-L-homoserine","Tropinone","Hydrochlorothiazide","L-Homophenylalanine","Dibucaine (Cinchocaine) HCl","Anileridine","Boldenone_Undecylenate","Guvacoline","Troxipide","(S)-2,3-Epoxysqualene","N1-Acetylspermidine","3-Hydroxyanthranilic acid","Alpha-Linolenoyl ethanolamide","L-Sorbose","NP-000124","Abu-Val-OH","NP-021047","5-Hydroxyindoleacetic acid","1-(2-methoxy-4-nitrophenyl)pyrrolidine","N-(3-Indolylacetyl)-L-isoleucine","Benzyl sildenafil","Triisopropanolamine cyclic borate","Pentylone","NP-016928","2-Methoxyestrone","Irgafos 168","makaluvamine C","Sclareol","2'-O-Methyladenosine","(R)-Pantolactone","MLS001142764-01!tert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamoyl]piperidin-1-yl]butan-2-yl]carbamate","Galaxolidone","Propafenone","Tilidine","SPI_256.2273_14.6","N-Acetylglutamic acid","(2S,3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol","Cathasterone","Fenpropidin","NCGC00385362-01_C27H38O4_(2E,6E,10E)-13-[(2R)-6-Hydroxy-2,8-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2,6,10-trimethyl-2,6,10-tridecatrienoic acid","Penbutolol","Dihydrocapsaicin","S-Hexyl-glutathione","Cyanazine","Mepyramine","Thiacloprid","(R)-Laudanidine","Vitamin D3","Aminocarb","Moxifloxacin","7-Mercaptoheptanoylthreonine","FLUMEQUINE","SULOCTIDIL","17alpha-Hydroxyprogesterone","Palonosetron HCl","2,4-Diaminoanisole","NP-002336","Methylisoeugenol","Biliverdin","N,N-HEXAMETHYLENEAMILORIDE","N,N-Dimethylsphingosine","T2 Toxin","6'-Oxolividamine","Hecogenin","NP-014796","Anhydrocochlioquinone A","N-Desmethyl-loperamide","ethyl 3,3,3-trifluoro-2-[(3-pyridylcarbonyl)amino]-2-[2-(trifluoromethyl)anilino]propanoate","6-Tuliposide B","Sulfamethazine","Cytochalasin H","Avermectin B1b aglycone","9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid","NP-003672","Sulfaphenazole","3-bromo-2,6-dimethoxybenzoic acid","Nilotinib","(R)-10-Hydroxystearate","N-methyl Leukotriene C4","4-[(dimethylamino)methylene]-5-phenyl-2,4-dihydro-3H-pyrazol-3-one","Benzoyl phosphate","?-Cortolone","3alpha,12alpha-Dihydroxy-5beta-chol-6-enoate","6-Keto-prostaglandin F1a","3-Indoleacetonitrile","Emetine","Diethanolamine","Butyl 9,12-octadecadienoate","Kitasamycin","Thiamine","Propoxur","JWH011","Sodium mercaptopyruvate dihydrate","7-alpha-carboxy-17-alpha-carboxyethylandrostan lactone phenyl ester","13,14-dihydro-15-keto-tetranor PGE2","N1-isopropyl-2-(1H-2-pyrrolylcarbonyl)-1-hydrazinecarboxamide","12-Aminododecanoic acid","Saxitoxin","L-Dopa","NP-002322","Aflatoxin B1","Baicalein","S-Carboxymethyl-L-cysteine","10-deoxygerfelin","Coelichelin","Ergocristam","Propentofylline","Sucrose","8,9-EET","HC-toxin","Antibiotic G-418","Metoclopramide","ent-8alpha-Hydroxylabd-13-en-15-yl diphosphate","25-Hydroxy-24-epi-brassinolide","(24R)-24-Methylcycloarta-25-en-3-beta-ol","Spermidine","Disulfiram","LSM-5745","NP-004552","2-Hexaprenyl-6-methoxy-1,4-benzoquinone","NCGC00347652-02_C35H53N5O7_12-Benzyl-3-isobutyl-6,9-diisopropyl-5,8-dimethyldodecahydro-1H,3H-pyrrolo[1,2-q][1,4,7,10,13,17]oxapentaazacyclononadecine-1,4,7,10,13,17(14H)-hexone","Taurocholic acid","Raclopride","4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone","U69593","MLS002172436-01!4-oxo-1H-quinoline-2-carboxylic acid","Rauwolscine","Pyrovalerone","N1-(3,3,5-trimethylcyclohexyl)-5-chloro-2-(methylamino)benzamide","Valeryl fentanyl-d5","4-Hydroxyestradiol","Isobornyl methacrylate","Testosterone isocaproate","Tetrahydrofuran fentanyl-d5","4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid","Perindopril","2',2'-difluoro-2'-deoxyuridine","[6,7-dimethoxy-1-methyl-3,4-dihydro-2(1H)-isoquinolinyl](5-methyl-3-phenyl-4-isoxazolyl)methanone","Indolebutyric acid","N(6)-Methyllysine","Metanephrine","Cyclohexyl fentanyl-d5","NP-017855","5-Methylcytidine","Testosterone benzoate","Alpha-Tocotrienol","Astemizole","5'-Methylthioadenosine","(2S)-8-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-5,7-dimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one","Ritalinic acid","Quetiapine","Creatinine","Pyridoxine","6-Phosphogluconic acid","5-Hydroxypentanoic acid","Benzyl carfentanil","A-836339","N-Acetylleucine","Thiabendazole","Astaxanthin","butalbital","Cortisol","Bilirubin","NP-009800","Norethindrone acetate","2-(methylsulfanyl)-4-quinazolinamine","HECOGENIN ACETATE","Mesaconitine","4-Phenylbutyrate","beta-Cryptoxanthin","homo-Tienilic Alcohol","Mycophenolate","leupeptin hemisulfate","Lithium potassium acetyl phosphate","Mesobilirubinogen","L-Lysine","Pyridostigmine","Zymosterol intermediate 2","(S)-2-Methylmalate","Vecuronium","1-Dehydro-[6]-gingerdione","NCGC00380806-01!6-(diaminomethylideneamino)-2-[[(4E,6E,12E,14E)-3-hydroxy-2-(hydroxymethyl)-8,10,16-trimethyloctadeca-4,6,12,14-tetraenoyl]amino]hexanoic acid","Tri-allate","3-(4-Hydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-2-propen-1-one","Dimethylbenzimidazole","RCS-4","1-Methylhistidine","Dodecanoic acid","Eugenol","Cetyltrimethylammonium bromide","7-{[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-2H-chromen-2-one","Sphinganine","flubendazole","2,7-dihydroxyapogeissoschizine","Malyngamide C acetate","Perakine","Agelasine (Stereochemistry Of Diterpene Unknown)","Metoprolol","Traumatic Acid","Glycochenodeoxycholic acid","Oleoylethanolamide","Vitamin E Acetate","4,5-Dihydroorotic acid","19(R)-HETE","Hydroxyzine","cyclohexyl[4-(2-methoxyphenyl)piperidino]methanone","Oxybutynin","Progesterone","17-trifluoromethylphenyl-13,14-dihydro trinor Prostaglandin F1&alpha","(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester","(R)-Higenamine","Genistin","Xanthohumol","NP-020647","DL-Dipalmitoylphosphatidylcholine","2-C-Methyl-D-erythritol 2,4-cyclodiphosphate","Oleoyl Serotonin","4'-Oxonebramine","Suprofen","3-[(3-OH-myristoyl)oxy]decanoyl glutamine","MLS001142640-01!methyl 1-[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxylate","Kynurenic acid","NCGC00380936-01_C13H19NO5_1,3-Dioxolo[4,5-c]pyridin-4(5H)-one, 2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-","Palmitoylethanolamide","Anabasine","Esmolol","Barbituric acid","Pentamidine","N(omega)-Nitro-L-arginine methyl ester","Porphobilinogen","MLS001074182-01!N,N'-DIACETYL-1,6-DIAMINOHEXANE","Tyrosol","NP-018314","Uridine-5'-diphosphate disodium salt","Purines I-IV gallate","[6,7-dimethoxy-1-methyl-3,4-dihydro-2(1H)-isoquinolinyl](5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methanone","MLS001148415-01!","7-Methyl-3-methylene-6-(3-oxobutyl)-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one","(2R,3R,4S,5S,6R)-2-{[4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol","Linezolid","2-[(1,3-thiazol-2-ylamino)methylidene]malononitrile","L-Histidinol","Gabapentin","Celastrol","Nevskin","Carnosine","Neoplatyphylline","Spironolactone","3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol","Ilimaquinone","Benzodioxole fentanyl","Fukugetin","Tetracaine","Niacinamide","Tentoxin","Diaminopimelic acid","Deoxyuridine","Dihydrozeatin","(S)-Coclaurine","trans-4-Phenyl-4-piperidinocyclohexanol","OPEO","Zeranol","Pentaporphyrin I","N-palmitoyl taurine","Dimefuron","MLS001333570-01!55297-96-6","N-Acetylmannosamine","8-Hydroxyquinoline","MLS001160370-01!1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-4-carboxamide","1-(2-Trifluoromethylphenyl)piperazine","Atraton","cis-9,10-Epoxystearic acid","HU-210","alpha-Zearalenol","Formoterol","?-Propylaminopentiophenone","Propranolol","PPG Acrylate n10","5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole","12-Hydroxydihydrochelirubine","Ergocalciferol","Lenticin","Drofenine","5-(Methylthio)-2,3-dioxopentyl phosphate","(3S,5S)-Carbapenam-3-carboxylic acid","Quercetin 4'-glucoside","Hydroxychloroquine","Spermine","MLS001049060-01!N-[2-(1H-indol-3-yl)ethyl]hexadecanamide","17-O-Acetylnorajmaline","C8-Dihydroceramide","L-Arginine","Fusarenone X","Lithocholenic Acid","Moroxydine","NCGC00380289-01_C32H50O9_beta-D-Xylopyranoside, 3,17-dihydroxyspirost-5-en-1-yl","7,8-Dihydroyangonin","Heme B","4-Hydroxy-2-quinolone","2-Arachidonoylglycerol","Butylate","Citreoviridin","MMV676602","Methocarbamol","Stearidonoyl glycine","N-Succinyl-L,L-2,6-diaminopimelate","6,7-DICHLORO-3-HYDROXY-2-QUINOXALINECARBOXYLIC ACID","3-[4-(tert-butyl)phenyl]-2-methyl-2,3,3a,4,5,6-hexahydrobenzo[6,7]cyclohepta[c]pyrazole","Gibberellin A36","NCGC00381175-01!3-hydroxy-2-[[3-[3-(3-hydroxy-6-methylheptanoyl)oxy-6-methylheptanoyl]oxy-8-methylnonanoyl]amino]propanoic acid","4-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butanyl ?-D-glucopyranoside","Inosine","L-Serine","Lumichrome","2-Pyrrolidinone","MLS000876956-01!","8-iso Prostaglandin A2-biotin","PEG n7","2'-Deamino-2'-hydroxyparomamine","PEG n8","D-Alanyl-D-serine","MLS002154171-01!Benzonatate104-31-4","4,4'-Methylene bis(2-methylaniline)","D-Cathinone","Dammarenediol II","D-Glucoheptose","Subaphylline","Isouron","3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl 2-(prop-1-en-2-yl)-2,3-dihydrobenzofuran-5-carboxylate","NP-020240","D-4-Hydroxy-2-oxoglutarate","Mono-benzyl phthalate","MLS001141331-01!(2S)-2-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid","3-Epiecdysone","DescladinoseAzithromycin","Vanillylmandelic acid","4'-Oxolividamine","Dihydrouracil","Ethyl palmitoleate","NP-012616","beta-Sitosterol","N-Acetylhistamine","24,25-Dihydrolanosterol","1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one; MFCD19441072","LEVULINIC ACID, 3-BENZYLIDENYL-","Dicamba","13(S)-HpOTrE","N-oleoyl taurine","NCGC00381238-01_C31H47NO8_2-[(2E,5E,7E,11E)-10-Hydroxy-3,7,9,11-tetramethyl-2,5,7,11-tridecatetraen-1-yl]-5,6-dimethoxy-3-methyl-4-pyridinyl 6-deoxy-alpha-L-mannopyranoside","Ethynodiol Diacetate","(2R,3E)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl 3-methylbutanoate","beta-Bixin","5-(2-Hydroxyethyl)-4-methylthiazole","Aspartylglycosamine","Prephenate","MLS001074061-01!DIRITHROMYCIN","4-Hydroxycinnamoylagmatine","?-Piperidinobutiophenone","Citroflex A-4","2-(hydroxymethyl)-6-{5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}oxane-3,4,5-triol","Protriptyline","Gingerol","Acetylcholine","3-Iodopropynyl butylcarbamate","3-Methyl-5-(5-methylisoxazol-3-yl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)isoxazole","NP-002854","Imidiocarb","Isochavicol","MLS000736497-01!10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one","4-carbamoyl-3-{2-[(1E)-3,5-dimethyl-2-oxocyclohexylidene]ethyl}butanoic acid","Orotic acid","26-Hydroxyecdysone","1-deoxymethylsphinganine","Tryptophanol","5-IAI","D-Octopine","Cysteine-S-sulfate","Oxolinic acid","Benzaldehyde","Fenoterol","5?[(1E)?2?[4?(dimethylamino)phenyl]diazen?1?yl]pyrimidine?2,4,6?triamine","Bufalin","Carboxin","Histamine","Ethyl oleate","N(6)-[(Indol-3-yl)acetyl]-L-lysine","5'-Deoxyadenosine","2'-({[2-(2-Oxo-1-imidazolidinyl)ethyl]amino}carbonyl)[1,1'-biphenyl]-2-carboxylic acid","dihydroergocristine","N-Acetyl-L-2-amino-6-oxopimelate","Carbosulfan","3-(1-benzylpiperidin-4-yl)-3H-[1,2,3]triazolo[4,5-b]pyridine","(9R,10R)-10-(acetyloxy)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl 2-methylbutanoate","Senecionine","4-Hydroxy-3-(3-methyl-2-butenyl)acetophenone","3-hydroxy-2-[3-methyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)cyclopent-2-en-1-yl]propanoic acid","2,3-Butanediol","Medroxyprogesterone","L-4-Hydroxyphenylglycyl-L-arginine","(E)-methyl 11-(5-carbamoyl-4-oxo-1,4-dihydropyridin-2-yl)undec-10-enoate_120104","Decanamide","Imidazolepropionic acid","1-Arachidonoyl Glycerol-d5","NCGC00384745-01_C27H34O14_3-Phenyl-1-{2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]phenyl}-1-propanone","ATP disodium salt","Nicotine-1,1'-di-N-oxide","Acebutolol","3-(alpha-L-Arabinofuranosyloxy)pimara-8(14),15-dien-12-yl 6-deoxy-beta-D-galactopyranoside","Celecoxib","2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one","Anisomycin","Deoxycytidine","N'-{6-[(5-chloro-3-pyridyl)oxy]-3-pyridyl}-N,N-dimethyliminoformamide","12-Keto-tetrahydro-leukotriene B4","Biopterin","Acrylfentanyl"],"additional_accession":[]},"is_claimable":false,"name":"Bifidobacterium animalis subsp. lactis V9 Overcomes CYFRA 21-1-Linked Immunochemotherapy Resistance in NSCLC via Microbial Metabolites","description":"Elevated serum cytokeratin 19 fragment (CYFRA 21-1) marks aggressive disease
and poor response to immunochemotherapy in advanced non-small cell lung cancer
(NSCLC), but its link to gut microbiome dysfunction remains unclear. We show that
high CYFRA 21-1 levels correlate with depletion of Bifidobacterium animalis and
antitumor metabolites. Gut microbial metabolites from these patients suppress
immunochemotherapy efficacy in mice through dysregulated tryptophan and
phenylalanine metabolism. Adjuvant Bifidobacterium animalis subsp. lactis V9 (B.
lactis V9) restores gut microbial balance and increased quinaldic acid and catechol,
which enhance antitumor immunity and induce tumor cell death via caspase-dependent
apoptosis and ferroptosis. This benefit transfers via fecal supernatant, independent of
bacterial colonization. In a randomized, double-blind, placebo-controlled trial (n = 30),
adjunctive B. lactis V9 improves objective response rate (47% vs. 33%), disease control
rate (87% vs. 67%), and prolongs progression-free survival in responders, establishing
a metabolite-mediated strategy to overcome treatment resistance in high-CYFRA 21-1
NSCLC.
","dates":{"publication":"2026-07-21","submission":"2025-11-08"},"accession":"MTBLS13296","cross_references":{}}