Metabolite identification was implemented based on high-resolution mass spectrometry accurate mass number, secondary fragment ion information and retention time matching. The obtained metabolite mass spectral information was compared with multiple authoritative metabolomics databases, including Human Metabolome Database (HMDB), Metlin Database, MassBank Database and Kyoto Encyclopedia of Genes and Genomes (KEGG) Database. The accurate molecular weight error tolerance was set within 5 ppm for primary mass spectrum matching. Secondary fragment ion fragments, ion fragmentation pathways and structural characteristic peaks were further verified to confirm metabolite chemical structures. Finally, the annotated metabolites were mapped to KEGG metabolic pathways to analyze the changes of endogenous metabolic pathways in fourth-instar pre-molt Bombyx mori larvae induced by sodium fluoride feeding, and the molecular metabolic regulation mechanism was comprehensively analyzed combined with differential metabolite expression patterns.
"],"repository":["MetaboLights"],"study_status":["Public"],"ptm_modification":[""],"instrument_platform":["Liquid Chromatography MS - negative - reverse-phase","Liquid Chromatography MS - positive - reverse-phase"],"chromatography_protocol":["Metabolite separation and detection were performed via a ultra-high performance liquid chromatography coupled with high-resolution mass spectrometry (UPLC-HRMS) platform. The chromatographic separation was carried out using an Agilent 1290 Infinity LC ultra-high performance liquid chromatography system equipped with a matched Agilent 1290 Infinity Autosampler, a Waters ACQUITY UPLC CSH C18 analytical column (1.7 μm, 2.1 mm × 100 mm) and a supporting ACQUITY UPLC CSH C18 guard column (1.7 μm, 2.1 mm × 5 mm). The column temperature was maintained at 40 °C with a constant flow rate of 0.3 mL/min and an injection volume of 2 μL.
"],"publication":["Integrated transcriptome and metabolome analysis reveals the regulatory mechanism underlying fluoride tolerance in XSKD silkworm strain."],"submitter_affiliation":["Jiangsu University of Science and Technology"],"submitter_name":["Xiaomeng Wei"],"organism_part":["Whole larva"],"technology_type":["mass spectrometry assay"],"disease":[""],"extraction_protocol":["The whole silkworm larva samples were thawed slowly on ice, and an appropriate amount of samples were weighed and placed into a homogenization tube. Pre-cooled metabolite extraction solution (acetonitrile: methanol: water = 2:2:1, containing 0.1% formic acid) was added to the samples at a solid-liquid ratio of 1:10 (w/v) to fully extract intracellular metabolites. The mixture was homogenized thoroughly using a high-throughput tissue homogenizer under ice bath condition to avoid metabolite degradation. After homogenization, the sample solution was vortexed vigorously for 5 min and stood on ice for 15 min to fully release endogenous metabolites. Subsequently, the sample solution was centrifuged at 12000 rpm for 15 min at 4 °C, and the clear supernatant was carefully transferred to a new sterile centrifuge tube. The supernatant was concentrated and dried with a vacuum concentrator, and the dried residue was redissolved with 100 μL of 80% acetonitrile aqueous solution. After re-centrifugation under the same conditions, the final supernatant was obtained for subsequent ultra-high performance liquid chromatography-mass spectrometry (UPLC-MS) non-targeted metabolomics detection.
"],"organism":["Bombyx mori"],"full_dataset_link":["https://www.ebi.ac.uk/metabolights/MTBLS14966"],"author":["Xiaomeng Wei. Jiangsu University of Science and Technology. 18304032523@163.com."],"data_transformation_protocol":["The raw UPLC-MS mass spectrometry data collected by Orbitrap Exploris™ 480 mass spectrometer were imported into Thermo Fisher Compound Discoverer 3.3 software for systematic data preprocessing. The original data were subjected to peak extraction, baseline correction, retention time alignment, peak matching and noise filtering to eliminate background interference and instrumental noise. Missing value filling was performed for low-abundance metabolite peaks, and relative standard deviation (RSD) filtering was used to remove unstable characteristic peaks. After normalization and standardization of all metabolite peak intensities, a standardized metabolite quantitative matrix was constructed. Subsequently, principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA) were performed to screen differential metabolites between the sodium fluoride treatment group and the control group, with variable importance in projection (VIP) > 1 and P-value < 0.05 as the screening threshold for significantly differential metabolites.
"],"study_factor":["Treatment"],"submitter_email":["18304032523@163.com"],"sample_collection_protocol":["The experimental samples were derived from whole-body larvae of Bombyx mori (silkworm) at the pre-molt stage of the fourth instar (pre-molt fourth-instar XSKD larvae). Silkworm larvae were fed with sodium fluoride-containing diet for experimental treatment, and healthy larvae at the typical fourth-instar pre-molt period with consistent growth state, uniform body size and no physical damage were screened for sample collection. All collected whole silkworm larvae were rapidly cleaned with pre-cooled sterile phosphate buffered saline (PBS) to remove surface impurities and residual feed, immediately frozen in liquid nitrogen to terminate intracellular metabolic reactions, and then transferred to a -80 °C ultra-low temperature refrigerator for long-term preservation for subsequent non-targeted metabolomics extraction and detection.
"],"omics_type":["Metabolomics"],"study_design":["Metabolomics","untargeted analysis","Whole larva","Metabolome","fluoride","Bombyx mori","experimental blank","Agilent 1290 Infinity HPLC","Orbitrap Exploris 480"],"curator_keywords":["Metabolomics","untargeted analysis","Whole larva","Metabolome","fluoride","Bombyx mori","experimental blank","Agilent 1290 Infinity HPLC","Orbitrap Exploris 480"],"mass_spectrometry_protocol":["Mass spectrometry detection was conducted on an Orbitrap Exploris™ 480 high-resolution mass spectrometer with electrospray ionization (ESI) operating in both positive and negative dual ionization modes, and an Orbitrap high-resolution mass analyzer was used for mass signal collection with a full-scan m/z range of 100–1000 and a full-scan resolution of 60000 at m/z 200.
"],"metabolite_name":["Ile-Thr","(4R)-4-Phenyl-1,3-thiazolidine-2-thione","Caprolactam","Solanidine","[3-[(E)-2-(1,3-Benzodioxol-5-yl)ethenyl]oxiran-2-yl]-piperidin-1-ylmethanone","Cellopentaose","Ser-Thr","(2S)-2,6-diaminohexanamide","2,5-Dichlorobenzene-1,4-diamine","9-methoxycanthin-6-one","N-(3-Methoxyphenyl)-2-methyl-3-nitrobenzamide","N-lauroylethanolamine","Ectoine","1-Mesityl-5-oxo-3-pyrrolidinecarboxylic acid","Cyhalofop-butyl","4-Chloro-1H-benzotriazol-1-ol","Ergonovine","N-[3-(1H-Benzimidazol-2-yl)propyl]-N-methylamine","2-Amino-4,6-dimethylnicotinamide","DL-proline","1-(Chloroacetyl)-6-fluoro-2-methyl-1,2,3,4-tetrahydroquinoline","1-Methyl-3-isobutylxanthine","Methyl 5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate","1-(1Z-Octadecenyl)-sn-glycero-3-phosphocholine","3-Amino-2-naphthol","2-(4-Quinazolinylamino)ethanol","Calceolarioside b","Acridine Orange","2,2,6,6-tetramethyl-4 piperidone","2-[(Chloromethyl)sulfanyl]-1,3-benzothiazole","[(2r,3s,4s,5r,6r)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (e)-3-(3,4-dimethoxyphenyl)prop-2-enoate","N-Acetyl-D-tryptophan","Benzyldimethyltetradecylammonium cation","4-Hydroxybenzaldehyde","Albocycline","Ethyl 6-methyl-2-oxo-4-(3-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate","6-Ethoxy-2-hydrazinyl-1,3-benzothiazole","Thymidine 5'-triphosphate","(3E)-4-(2,4,6-Trimethyl-3-cyclohexen-1-yl)-3-buten-2-one","1-tert-Butoxycarbonyl-4-(5-bromopyrimidin-2-yl)piperazine",".alpha.-Guanidinoglutaric acid","Pilocarpine","Selfotel","Griseofulvin","4,6-Dinitro-o-cresol","4-(4-Acetyl-1-piperazinyl)-3-methylaniline","3,4-Dihydroxymandelic acid","2-Methoxy-3,5-dimethylpyrazine","N,N-Dimethyl-3-piperidinamine","[(6E,10Z)-10-(Acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate","O-Desmethylvenlafaxine","Arginine","3-Bromo-2-azepanone","NCGC00380511-01","Ethyl 1-(5-chloro-3-fluoropyridin-2-yl)-5-methylpyrazole-4-carboxylate","Ser-Gly","3-(3-Fluorobenzyl)piperidine","Piperazine-2-carboxylic acid","Cinchonine","3,4,5-Trimethoxy-N-(4-morpholinyl)benzamide",".beta.-Estradiol 3-benzoate","N,N-Dimethyl-2,2-diphenylethanamine","Oxine-copper","N,N-Diallyl-N'-phenylthiourea","Oleamide","N6-Methyladenine","Pro-Gly","Pro-Glu","N-Acetylneuraminic acid","2-(4-Chlorophenyl)-3-oxobutanenitrile","[(2R,4R)-2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate","Glycerol 3-phosphate","4-Methylbenzenemethanol","Methyl 3-amino-2,6-dibromo-4-chlorobenzoate","Dimethenamid","Leu-Val","(-)-.alpha.-Kainic acid","Val-Ala-Lys","m-Fluoro-DL-phenylalanine","D-Glucosamine 6-phosphate","Asp-Asp-Lys","N2-[2-(1H-Indol-3-yl)acetyl]-L-glutamine","all-trans-4-Hydroxyretinoic acid","N-Methyl-L-alanine","(3-Amino-6-phenylthieno[2,3-b]pyridin-2-yl)(phenyl)methanone","O-Desarylranolazine","2-Biphenylol","4-Quinolinol, 6-bromo-2-(trifluoromethyl)-","5-[(2,4-Dichlorophenoxy)methyl]-1,3,4-thiadiazole-2-thiol","Penicillamine disulfide","Oxycarboxin","1-Docosahexaenoyl-2-stearoyl-sn-glycero-3-phosphocholine","Valine betaine","Ile-Gln","Lycopene-5,6-diol","Benzyl alcohol","Tetramethylammonium cation","2,3',4,6-tetrahydroxybenzophenone","Pyridine","Ala-Ala","4-Hydroxyquinoline","2-Docosahexaenoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine","Hexanoyl-L-carnitine","Ornithine","3-Methyladenine","His-His","Putative (3-hydroxyhexadecanoyl)glycine (aka commendamide)","Serine","Indole","Asn-Val","Arg-Pro","Zaprinast","3-hydroxy-l-kynurenine","Pralidoxime cation","4-Hydroxycyclophosphamide","1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine","Sambutoxin","6,6'-Dihydroxy-5,5'-dimethoxybiphenyl-3,3'-dicarboxylic acid","L-Carnitine","O-t-Butyl-L-threonine methyl ester","1,1-Dimethylpyrrolidinium-2-carboxylate","Valylphenylalanine","Cyclopentolate","1-Oleoyl-2-palmitoyl-rac-glycerol","Sulfadoxin","Adenosine","9-Octadecyn-1-one, 1-oxazolo[4,5-b]pyridin-2-yl-","Adenosine monophosphate","Etoposide","1,7-Dioxa-4,10-diazacyclododecane","Clenbuterol","2-Hydroxyestradiol","Pro-Ile","DL-Norvaline","Guanidoacetic acid","6,7-Dibromo-4-methoxy-1H-indole","Oligomycin A","Myristoyl ethanolamide","3,5-Dimethyl-4-propyl-1H-pyrazole","gamma-L-Glutamyl-L-valine","Betonicine","2-Amino-3-(1H-pyrazol-1-yl)propanoic acid","Piboserod","5-Amino-3-(methylthio)-1-phenyl-4-pyrazolecarbonitrile","((2,6-Dichlorophenyl)sulfonyl)methionine","5-Methylcytosine","Methyl 4-[(cyanoacetyl)amino]benzoate","Epoxybergamottin","Benzyldimethylstearylammonium cation","3-(Boc-amino)propyl bromide","4-(Ethylaminomethyl)-2-methyl-5-[(methylthio)methyl]pyridin-3-ol","N-Acetyl-D-galactosamine","2-[(2,3-Dichlorophenyl)amino]benzoic acid","Carbobenzyloxy-L-norvalyl-L-norleucine","N-.alpha.-(tert-Butoxycarbonyl)-L-histidine","2-Phenyl-2,3-dihydro-4(1H)-quinazolinone","2-(2H-Tetraazol-5-yl)ethanol","2-Butenoic acid, 7-(acetyloxy)-3,6,7,8,9,10-hexahydro-6-hydroxy-2-methyl-10-oxo-2H-oxecin-3-yl ester","N-Palmitoyl-D-sphingosine","6,7-Dimethylesculetin","N-Acetyl-L-tyrosine","Ile-Ile","17,20-Dimethylprostaglandin F1.alpha.","6-Deoxy-.alpha.-L-mannopyranosyl-(1->4)-.beta.-D-glucopyranosyl-(1->6)-1-O-((2.alpha.,3.beta.,5.Xi.,6.beta.,9.Xi.)-2,3,6,23-tetrahydroxy-28-oxoolean-12-en-28-yl)-.beta.-D-glucopyranose","2-(4-Chlorobenzenesulfinyl)acetic acid","N-Methyl-2-piperidin-4-ylacetamide","Furopinnarin","7-Methylimidazo[1,2-a]pyrimidin-5(1H)-one","4-Imidazolidineheptanoic acid, 3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxo-1-(phenylmethyl)-","(7R)-7-Aminocephalosporanic acid","N-(4-Bromophenyl)piperidine-4-carboxamide","5-methoxyindoleacetate","Lys-Leu","Altholactone","4-Hydroxy-3-methoxyphenethyl alcohol","Telmisartan","2-(Difluoromethoxy)-5-nitroaniline","Buprenorphine","1'H-Spiro[cyclopentane-1,2'-quinazolin]-4'(3'H)-one","Budlein a","8-m-Anisyloxy-1,3,7-trimethylxanthine","Cabergoline","L-Glutamic acid, dimethyl ester","Phenylacetaldehyde","Hexane-1,5-diamine","1-Oleoyl-2-myristoyl-sn-glycero-3-phosphocholine","N-(4-Chlorobenzoyl)tryptophan","1-Arachidoyl-2-hydroxy-sn-glycero-3-phosphocholine","Hexobarbital","Aceroside viii","Oleana-1,9(11)-dien-28-oic acid, 2-cyano-3,12-dioxo-","3-Propyl-1H-pyrazole-5-carboxylic acid","5-[(2-Pyridinylmethyl)sulfanyl]-1,3,4-thiadiazol-2-amine","Lys-Asn","Meperidine","Guanine","(6r)-2-hydroxy-2-methyl-6-((3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)heptyl hydrogen sulfate","2-(Hydroxymethyl)-2-(octylamino)-1,3-propanediol","Debrisoquin","Chlorimuron ethyl","Acovenoside A","Cyclosulfamuron","1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine","N-Acetyl-L-carnosine","Chloramphenicol succinate","hexanoyl-Val-Met(O)-Leu-Unk","Dehydrocostus lactone","5-Azacytidine","(4r)-n-methyl-n-((2s,3r,4r,5r)-2,3,4,5,6-pentahydroxyhexyl)-4-((3r,5s,7r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanamide","Iprovalicarb","2-(4-Chlorophenoxy)-N-(2-phenylethyl)acetamide","Uvidin C","Dimethenamid oxa","1-methyladenosine","N-.alpha.-Acetyl-L-arginine","Manninotriose","5,6-Diamino-1H-benzimidazol-2-ol","N-(3-Chlorophenyl)-4-quinazolinamine","1-Allylpiperazine","Methyl 4,6-dihydroxy-2,3-dimethylbenzoate","Ipratropium cation","Pentanedioic acid, 2-hydroxy, 1,5-diethyl ester","N-acetylputrescine","DL-histidine","Desmethoxyyangonin","1,3-Dimethyl-6-(propylamino)-2,4(1H,3H)-pyrimidinedione","Tauroursodeoxycholic acid","Glycocholate","Lys-Pro","Indole-3-carboxaldehyde","(3-Carboxypropyl)trimethylammonium cation","Ala-Pro","[3-(Difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid","N-Stearoylsphinganine","Butachlor","N,N-Dimethyldodecylamine N-oxide","(2R)-2-Amino-3-methanesulfonylpropanoic acid","DL-Ornithine","Adrenosterone","N-Methyl-L-asparagine","4-Oxo-4-(3-pyridyl)butanal","9-Allyl-2-phenyl-9H-imidazo[1,2-a]benzimidazole","Pro-Thr","Creatine, ethyl ester","Bisphenol E","6-(4-Bromophenyl)-2H-pyran-2-one","Thiometon","Zolpidem","2-Amino-4-nitrophenol","Asn-Thr","(.+,-.)7-epi-Jasmonic acid","Gly-Thr",".alpha.-D-Galactosamine 1-phosphate","2'-Hydroxy-3,4,5-trimethoxychalcone","Trimethylamine N-oxide","5-(Galactosylhydroxy)-L-lysine","5-Methyl-5,6-Dihydrouracil","Adenylosuccinic acid","N-(4-Methylbenzyl)benzamide","Pyrimethanil","4-Amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide","4-Methylbenzenecarboximidamide","Tribenzylamine N-oxide","Mefluidide","D-erythro-Sphingosine-1-phosphate","His-Lys","15-Hexadecynoylcoenzyme A","R-Kawain","Octanoic hydrazide","(5r)-5-[(1s,2s,3r,4r)-3-[(4e)-hex-4-enoyl]-6-[(2e,4e)-hexa-2,4-dienoyl]-5,7-dihydroxy-4,7-dimethyl-8-oxobicyclo[2.2.2]oct-5-en-2-yl]-4-hydroxy-3,5-dimethyl-2,5-dihydrofuran-2-one","Thymine","Dobutamine","2-Acetamidooctanoic acid","N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-","Cytidine 3'-monophosphate","L-Leucine, methyl ester","5-(4-Pyridinyl)-1H-1,2,4-triazole-3-thiol","Arachidonoyl-2'-fluoroethylamide","Pinolenic acid","1-(2-Pyrimidyl)piperazine","16-Hydroxypalmitic acid","3-Amino-1-cyclohexylurea","D617","Naltrexone","Benzenesulfonic acid, 2-[(5-bromo-2-hydroxyphenyl)methylene]hydrazide","4-Fluoro-.alpha.-pyrrolidinobutiophenone","Maclurin","Adenosine 5'-diphosphoribose","1-(Chloroacetyl)-4-methylpiperazine","[2-(4-Aminofurazan-3-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]methyl-(4-piperidyl)amine","3-Piperidone","NCGC00347582-02![4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate","Eprosartan",".gamma.-Aminobutyric acid","4-Aminophenol","Pyridoxal","Trigonelline","Tunaxanthin","5-Amino-1(2H)-isoquinolinone","NCGC00161382-01","(+)-Isocorydine","Acetohexamide","2-Oleoyl-1-palmitoyl-sn-glycero-3-phosphocholine","(3E)-10b-(2-Methylbut-3-en-2-yl)-3-((5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl)methylidene)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione","Betaine aldehyde cation","N-Acetyl-D-glucosamine","Tribenuron-methyl","Isobavachalcone","Ser-Tyr","7-Methylguanosine","Threonine conjugated chenodeoxycholic acid","2',6'-dihydroxy-4'-methoxyacetophenone","5-Hydroxyisophthalamide","Bromobutide","Cassythicine","Aspidocarpine","1-O-octyl-2-O-(N-methylcarbamoyl)-sn-glyceryl-3-phosphorylcholine","Pyrazosulfuron-ethyl","Asn-Ala","Pyroglutamylglycine","DL-glutamine","Val-Ile","N-methylisoleucine","Quinaldic acid","Ile-Gly-Ile","4-(2-Hydroxyethoxy)-3-iodo-5-methoxybenzaldehyde","Syringaldehyde","22-(Acetyloxy)-16-hydroxyolean-12-en-3-yl 2-O-hexopyranosylhexopyranosiduronic acid","(3.beta.,5.Xi.,9.Xi.,16.alpha.)-3-((.alpha.-L-Arabinopyranosyl-(1->2)-.alpha.-L-arabinopyranosyl-(1->6)-.beta.-D-glucopyranosyl)oxy)-16-hydroxyolean-12-en-28-oic acid","[(2e)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate","Inosine 5'-monophosphate","Tetraethylammonium cation","Withaferin A","Phenylalanine","2-Propenethioamide, 2-cyano-3-(3,4-dihydroxyphenyl)-, (2E)-","4-(1-Pyrazolyl)benzaldehyde","GM4(d18:1,16:0)","4,5-Phenanthrenedicarboxylic acid","1-(1-Methylindol-5-yl)-3-(3-pyridyl)urea","1-Myristoyl-sn-glycero-3-phosphocholine","Latanoprost","Testosterone","Pantothenate","Sorbitane monostearate - polysorbate 60 in-source fragment","Furazolidone","N-Methylanabasine","3-Phenylazopyridine-2,6-diamine","5-Nitro-2-furaldehyde semicarbazone","Anethole","3,3-Bis(bromomethyl)-1-(4-methylbenzenesulfonyl)azetidine","Methionine conjugated chenodeoxycholic acid","Hydroxyitraconazole","2(5H)-Furanone, 5-(7-hydroxy-6-methyloctyl)-","2,4-Diaminotoluene","Trifloxystrobin","1-O-Hexadecyl-2-deoxy-2-thio-R-(heptanoyl)-sn-glyceryl-3-phosphocholine","1-Hexadecyl-sn-glycero-3-phosphocholine","Rhein","D-erythro-Sphinganine","Tryptamine","Crotonic acid","5-Methylisoxazol-3-amine","4,4,7a-Trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid","Chlorbromuron","Morphine","4-Bromo-6-fluoro-1,2-dihydroisoquinolin-1-one","1-Deoxy-1-(methylamino)-D-galactitol","Diflunisal","Cytidine 5'-monophosphate","cis-Moxifloxacin acyl-.beta.-D-glucuronide","Alizarin","Bifenthrin","3-Bromo-4-chloro-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine","NG-Amino-L-arginine","2,4-Dodecadienoic acid isobutylamide","1,4,7-Triazacyclononane","4-(3-Hydroxyisoxazol-5-yl)piperidine","Pro-Ala","Thiamine cation","Tunicamycin X","2-Amino-4,6-dinitrotoluene","Dimepiperate","Ethosuximide","3-Amino-2-anilino-4(3H)-quinazolinone","N-Octanoyl-L-homoserine lactone","1-(Cyclopropylmethyl)piperazine","p-Acetaminobenzoic acid","Brazilin","3-Bromotyrosine","N6-(1-Iminoethyl)-L-lysine","Sulfallate","Ethyl quinoxaline-2-carboxylate","4-Bromoindole",".beta.-Carboline-1-propionic acid","4-Nitrophenylphosphonic acid","p,p'-Ditolylamine","2-(4-Amino-1-piperidinyl)cyclopentanol","Methyl 2-[(3S)-piperidin-3-yl]acetate","6,7-Dimethoxyquinolin-4-ol","Statine","D-Glucosamine 1-phosphate","N-(2-Fluorobenzyl)-2-(4-morpholinyl)ethanamine","4-Methyl-1H-pyrazole","3-Bromoquinolin-4-amine","Val-Val","8-Nitropyrimido[4,5-b][1,4]benzothiazepin-4-ylamine","Aminoacifluorfen","Triptolide","Microcolin a","1-Linoleoyl-sn-glycero-3-phosphorylcholine","N-Hexanoyl-L-homoserine lactone","Nicotinic acid mononucleotide","(.+,-.)-2-Methylarachidonoyl-2'-fluoroethylamide","Ser-Pro","Ethephon","2,8,9-Trimethyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane","N-[4-(Chloromethyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide","6-Methyl-5-hepten-2-one","Di-dihydrocaffeoyl spermidine","Kotanin","1-Oleoyl-sn-glycero-3-phosphoethanolamine","Enalaprilat tert-butyl ester","Buthionine sulfoximine","Fenson","Acetyl coenzyme a (c2:0)","Pro-Trp","1,2-Dimethylimidazole","(R)-Butyrylcarnitine","2-[4-(Propan-2-yloxy)phenyl]quinoline-4-carboxylic acid","2-Chloro-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]acetamide","7-Hydroxy-4-methylcoumarin-3-acetic acid","5,6,7-Trimethoxychromen-2-one","7-Methyladenine","1,2-Dilinolenoyl-sn-glycero-3-phosphoethanolamine","Trp-Leu","(2S)-(+)-5,5-Dimethyl-2-morpholineacetic acid","Phosphonoacetate","Vitamin C","3-Dodecyloxypropylamine","Saccharopine","4-Bromo-N-(4-phenyl-1,3-thiazol-2-yl)benzamide","Ser-Phe","Imidazo[1,2-b]pyridazine","Tyramine","[6]-Shogaol","5-Bromo-N-(4,6-dimethyl-2-pyridinyl)-2-furamide","Cortisone acetate","Gly-Val","1,2-Diacetylhydrazine","Ser-Ala","Quinclorac","DL-Lanthionine","3,4-Diaminobenzonitrile","Validamycin A","DL-Octopamine","Glycerophosphocholine","1-Aminocyclopropanecarboxylic acid","Amikacin","Quinoclamine","1H-Pyrazolo[3,4-d]pyrimidine, 1-methyl-3-[1-methyl-5-(4-methylphenyl)-1H-pyrazol-4-yl]-4-[(3S)-3-(1-piperidinyl)-1-pyrrolidinyl]-","NG,NG-Dimethyl-L-arginine","Asn-Pro","Tyr-Pro","all trans-Retinal","Phencyclidine","1-Dodecyl-2-pyrrolidinone","Kynurenine","(5-Chloro-2-iodophenyl)(2-fluoro-6-methoxyphenyl)methanone","(5-Chloro-3-methyl-4-isoxazolyl)acetic acid","N-Ethyl-1-naphthylamine","Alanine","2-Cyano-N-(prop-2-en-1-yl)acetamide","Methacholine cation","Tryptophan","Marmesin","6-Ketoprostaglandin E1","2-methylpyrrolidine","D-Glucosamine","Ketamine","8-Hydroxy-5-[1-hydroxy-2-(isopropylamino)butyl]-2(1H)-quinolinone","N-Benzoyl-N'-(6-methyl-2-pyridinyl)thiourea","Choline","His-Leu","2-Chloro-7-methyladenine","Val-Thr","N-acetyl-d-mannosamine","3,4-Dichloro-5-hydroxy-1,5-dihydro-2H-pyrrol-2-one","2,2-Diallylpiperazine","4-(4-Fluoro-2-nitrophenyl)morpholine","6-Acetylacteoside","2-[(2-Butoxy-4-pyrimidinyl)amino]benzoic acid","Hexanamide, N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-","D-Pyroglutamic acid methyl ester","5,6-Dimethyl-2-[(E)-2-(3-pyridinyl)ethenyl]-1,3-benzothiazole","Nicotinic acid","1,2,3,6-Tetrahydrobenzylalcohol","Homatropine","Asn-Arg","Ditalimfos","Aniline","Novaluron","L-Tyrosine, ethyl ester","Picromycin","Ethiolat","3-Iodo-L-thyronine","Ametryne","1,4a-Dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone","N-Benzyl(2-methoxyphenyl)methanamine","N,N'-Bis(2,2,6,6-tetramethyl-4-piperidinyl)urea","2-(Hydroxymethyl)anthra-9,10-quinone","7-Methylxanthine","(9s,10r,13r,14s,17r)-17-((r)-5-hydroxypentan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3h-cyclopenta[a]phenanthren-3-one","Hydrocodone","3-Aminopropyl(cyclohexylmethyl)phosphinic acid","Glufosinate","Coreanoside F1","1-N-(Pyrimidin-2-yl)benzene-1,4-diamine","Palmitoylcarnitine","Phosphorylcholine","Oxymatrine","Glu-Ser","Pro-Asp","N-(4-Aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide","1-(4-Nitrophenyl)-3-phenyl-1H-pyrazol-5-ylamine","Ser-Leu","Solasodine","1H-Indole-1-pentanoic acid, 3-[[[1-(aminocarbonyl)-2,2-dimethylpropyl]amino]carbonyl]-","2-Pivaloyl-1,3-indandione","3-(1-Benzothien-3-yl)alanine","Procaine","Methyl 2-amino-4-(difluoromethoxy)-5-methoxybenzoate","1-amino-1-cyclopentanecarboxylate","Muronic acid","Carmaphycin a","Thr-Pro","N-cis-Hexadec-9-enoyl-L-homoserine lactone","His-Tyr","(2S)-2-Hydroxy-2-phenylpropanoic acid",".gamma.-Hexalactone","Androstane-3,17-diol, (3.alpha.,5.alpha.,17.beta.)-","3,4-Diamino-N-(3-trifluoromethylphenyl)-benzenesulfonamide","Dehydrophytosphingosine (not validated, isomer of 1677)","3,4-Dihydroxyhydrocinnamic acid","1,5-Diazabicyclo[4.3.0]-non-5-ene","Lauryldimethylamine oxide","2,6-Xylidine","[(4,6-Dimethyl-2-pyrimidinyl)amino]acetic acid","Evodiamine","Citalopram","5-Methyl-2'-deoxycytidine","Arg-Trp-Arg","His-Asn","4-(3,4-Dihydroxyphenyl)-7-hydroxy-2-oxo-2H-chromen-5-yl .beta.-D-glucopyranoside","Val-Gln","3,4-Bis(benzyloxy)benzaldehyde","1-(2-Fluorobenzyl)-3-iodo-1H-pyrazolo[3,4-b]pyridine","3-Amino-2,3-dihydrobenzoic acid","Canthin-6-one","Aurantio-obtusin","1-Palmitoyl-sn-glycero-3-phosphocholine","Ser-Trp","N-(3-((3-((3-Hydroxy-6-methylheptanoyl)oxy)-6-methylheptanoyl)oxy)-8-methylnonanoyl)serine","Arg-Ala","(2-Mercaptopropionylamino)acetic acid","Tuberonic acid","4(1H)-Quinazolinone, 3-(2,4-dichloro-5-methoxyphenyl)-2,3-dihydro-2-thioxo-","2-[3-(2-Quinolylmethoxy)anilino]benzoic acid","Pantoprazole","gamma-L-Glutamyl-L-phenylalanine","His-Pro","D-erythro-Imidazolylglycerol phosphate","p-Coumaric acid","Isocytosine","Arecaidine","Botran","3-Hydroxystanozolol glucuronide","5,10-Dihydro-10-phenophosphazinol 10-oxide","Phosphocholine","Berberine chloride","3-Aminoquinoline","Picraquassioside A","2-Acetamido-2-deoxy-3-O-(.beta.-D-galactopyranosyl)-D-glucopyranose","1-Heptadecanoyl-sn-glycero-3-phosphocholine","N-Cyclohexyl-N'-[2-(dimethylamino)ethyl]urea","Levorphanol","Glycyl-L-4-hydroxyproline","(Z)-Pyriminobac-methyl","N-(Octadecanoyl)sphing-4-enine-1-phosphocholine","N-Acetyl-D-norleucine","2-(4-Methoxyanilino)naphthoquinone","2'-deoxyadenosine 5'-monophosphate","[gln1-val9]-moroidin","N-(2-Chloroacetyl)alanine",".beta.-Hydroxyethyltheophylline","Lauramidopropylbetaine","5-(8,11,14-pentadecatrienyl)resorcinol","Di-.gamma.-linolenin (6c,9c,12c)","Dictamine","Stearoylcarnitine","Urea, N-(2-bromophenyl)-N'-(2-hydroxy-4-nitrophenyl)-","5-Aminopentanamide","Cimicifugic acid K","4-Hydroxyatorvastatin lactone","2'-Hydroxy-4'-methoxychalcone","2-(2-Methylaminoethyl)pyridine","Coptisine cation","Arg-Trp-Lys","1-[(4,8-Dimethoxyfuro[2,3-b]quinolin-7-yl)oxy]-3-methylbutane-2,3-diol","Lys-Val","O-Acetyl-L-serine","Tropinone","L-Homophenylalanine","Centrolobol","4,4'-Sulfonylbisphenol","Leu-Asn","Methyl 4-amino-2,3-difluoro-5-nitrobenzoate","Pentobarbital","Neomycin","2-(2-Chloroethyl)-6-fluoro-1H-benzimidazole","Mesaconic acid","Hydroxyvarenicline, N-trifluoroacetyl-","2-[5,7-Dihydroxy-3-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-isoindol-2-yl]pentanedioic acid","Choline cation","Methylphenidate","L-Aspartyl-L-phenylalanine","4-Hydrazinylpyridin-2(1H)-one","[Benzyl(phosphonomethyl)amino]methylphosphonic acid","Aucubin","(6-(Furan-2-yl)pyridin-3-yl)methanamine","N.epsilon.-Methyl-L-lysine","Dihydrocelastryl diacetate","FG2S2 NeuAc(2-3,2-3) a","Patchouli alcohol","N-[(3s,5s,7s)-Adamantan-1-yl]-1-(4-fluorobenzyl)-1H-indazole-3-carboxamide","Brodifacoum","Cys-Arg-Arg","Val-Ala","6-Bromo[1,2,4]triazolo[1,5-a]pyridin-2-amine","Glu-Arg","Cycloolivil","2,3-Dihydroxypropyl octadecanoate","1-Piperidinecarboxylic acid, 4-[[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methoxy]-, 1,1-dimethylethyl ester","Propafenone","5-Bromo-3-nitro-2-(piperidin-1-yl)pyridine","Isoglobotriaose (iGb3)","Propanoic acid, 2-[[4-[2-[[(cyclohexylamino)carbonyl](4-cyclohexylbutyl)amino]ethyl]phenyl]thio]-2-methyl-","Miglitol","1-Hexadecylpyridinium cation","4-[1-[4-[2-(Methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol","Ginkgolide A","His-Val","2-Ethylpiperazine","4-Amidinophenylmethanesulfonyl fluoride","Etaconazole","Ciprofloxacin","Cyanazine","Asp-Lys","Guanosine","5'-S-Methyl-5'-thioadenosine","Cytochalasin B","1,3,7-Trimethyluric acid","Dichlofluanid","Isovalerophenone","7-Amino-4-methyl-2H-1-benzopyran-2-one arachidonoyl amide","Aspicilin","{4-[(Phenoxyacetyl)amino]phenyl}acetic acid","O-Phospho-L-tyrosine","7-Methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid isopropyl ester","DL-Leucinamide","(3R,5aS,10bR,11aS)-3-Benzyl-10b-(2-methylbut-3-en-2-yl)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione","4-(1H-Indol-3-yl)-1,3-thiazol-2-ylamine","Candesartan cilexetil","Ifosfamide","Strepin p1","4(1H)-Quinolinone, 7-chloro-2-methyl-","N,N-Dimethylsphingosine","2-Aminoisobutyric acid","trans-Zeatin","Loganin","N,N-Dimethyl-N-(4-piperidinyl)amine","Hymexazole","3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane","Palmitoyl sphingomyelin","leucine enkephalin","Phosphonic acid, P-[[4-[(1-oxotetradecyl)amino]phenyl]methyl]-","4-Allyl-3-(4-chlorobenzyl)-1H-1,2,4-triazole-5-thione","1-Methylguanine","Cytochalasin J","Methyl 2,4,6-tri-tert-butylbenzoate","5-Vinyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one","D-Mannosamine","(E)-7-(4-Methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid","1-(4-Bromobenzyl)-4-(2-pyridinylmethyl)piperazine","1-Acetyl-2-methyl-1,2,3,4-tetrahydroquinoline","Gnaphalidin","Acetyl-DL-carnitine","2,4-Diamino-6-nitrotoluene","Glycerol trilaurate","5-(Trifluoromethyl)pyridine-2-carboxylic acid","1-Tetrahydro-2H-pyran-4-yl-4-piperidinamine","4-Chloro-3-{5-[(E)-(4-hydroxy-2,6-dioxo-1,6-dihydro-5(2H)-pyrimidinylidene)methyl]-2-furyl}benzoic acid","N-(Cyclohexylmethyl)cyclohexanamine","6-Fluoro-1H-indole-2-carboxylic acid","Cyclic adenosine diphosphate ribose","N-Cyclohexyl-N'-(tetrahydro-2-furanylmethyl)urea","N4-(3-Bromophenyl)quinazoline-4,6-diamine","2,4-toluene diisocyanate","D-xylose","L-Arginine, methyl ester","Pyroquilon","Thr-Ala","Emetine","3-Amino-N-(naphthalen-2-yl)propanamide","Swainsonine","N-(4-Nitro-2-phenoxyphenyl)methanesulfonamide","Catalposide","6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid","Phe-Lys","1-Hexylpiperazine","11-(3-Methoxybenzyl)-4-piperidinylamine","4-(2,3-Dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenol","2,3,4,9-Tetrahydro-1H-carbazole-6-carbonitrile","Nornicotine","Acetylcarnitine","1-(3-carboxypropyl)-3,7-dimethylxanthine","N-Benzyl-2-(2-fluorophenoxy)ethanamine","Argininosuccinic acid","3-Methyl-11,12-dihydroindolo[2,3-a]carbazole","Olaquindox","3-Methyl-L-histidine",".beta.-Homoproline","Ethyl 2-amino-5-ethyl-3-thiophenecarboxylate","3-Iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid methyl ester","Phe-Pro","Sucrose","(4r)-4-((5s,7r,9s,10s,13r,14s,17r)-7-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoic acid","Sitagliptin","1-(2-Chloro-4-nitrophenyl)pyrrolidine","1-Deoxynojirimycin","[4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidyl]amine","Zanamivir","L-Isoleucinamide","4-Hydroxy-L-isoleucine","DL-Threonine methyl ester","Spermidine","Carbobenzyloxyglycyl-L-norleucine methyl ester","1-(Tetrahydro-2H-thiopyran-4-yl)piperazine","1-Butylpiperazine","Disulfiram","N-Acetyl-.beta.-D-mannosamine","2-(2-Methyl-1H-imidazol-1-yl)-1-propanol",".gamma.-Glu-.epsilon.-Lys","1-(1-Benzylpiperidin-4-yl)-4-(methylsulfonyl)piperazine","Leu-Ala","Benzoic acid, 2-amino-4-[[(2,5-dichlorophenyl)amino]carbonyl]-, methyl ester","2-{2-[4-({[(Cyclohexylamino)carbonyl]amino}sulfonyl)phenyl]ethyl}-7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinoline","Hexcer t18:0","Val-Pro","2-Amino-2-deoxy-D-glucopyranose","(3R,4s,5S)-Piperidine-3,4,5-triol","Spectinomycin","Methyl 1-piperazinecarboxylate","DL-Indole-3-lactic acid","Albendazole sulfone","Gly-Gly-Val","3-Buten-2-one, 4-[4-(.beta.-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-","5-Bromo-N-(3-methoxyphenyl)-2-furamide","2-heptyl-3-hydroxy 4-quinolone","7-Chloro-3-methylquinoline-8-carboxylic acid","1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine","Sorbinil","Thr-Gln","Suberic acid","Zearalenone","5-(1-Naphthylmethylene)-2,4,6(1H,3H,5H)-pyrimidinetrione","3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-2-hydroxy-4-methoxyphenyl]propanoic acid","Tetraethylene glycol","Oxaprozin","N.epsilon.-Dimethyl-L-lysine","Arg-Gln","2-[5-(4-Chlorophenyl)-2H-tetraazol-2-yl]ethanol","4-Ethoxy-2-hydroxybenzophenone","Benzamide, 2-chloro-N-[4-chloro-3-(2-pyridinyl)phenyl]-4-(methylsulfonyl)-","Z-Ligustilide","(2e,6e)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol","3-Amino-1-(2-amino-3-hydroxyphenyl)propan-1-one","22-hydoxy-2-hopen-1-one","N-Oleoyl-D-erythro-sphingosylphosphorylcholine","1,14-Dibromo-3,6,9,12-tetraoxatetradecane","2-(4-Propoxyphenyl)-4-quinolinecarboxylic acid","Diethyl 1H-pyrazole-3,5-dicarboxylate","Prosulfocarb","Dexpanthenol","1-Methyl-4-(4-piperidinyl)piperazine","Nocardamine","Dothiepin","4-Hydroxy-3-(3-methyl-2-butenyl)benzaldehyde","Pyridoxine","Arachidonoylthiophosphorylcholine","His-Gly","5-Cyclopropyl-2-fluoropyridine","[(3ar,4s,6e,10z,11ar)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (z)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate","Fipronil sulfide","4-Amino-2-methyl-5-pyrimidinemethanol","LecNL","Nicotinamide riboside cation","Carisoprodol","1-(Pyrrolidin-1-ylsulfonyl)-4,4'-bipiperidine","Palmitoleoyl ethanolamide","1,4-Dimethoxy-2-(2-phenylvinyl)benzene","1-(1Z-Hexadecenyl)-sn-glycero-3-phosphocholine","Cis-zeatin-riboside-o-glucoside","1-(2-Hydroxyethyl)pyrazole","Triacanthin","2,2-Bis[hydroxymethyl]-2,2',2''-nitrilotriethanol","4-Imidazoleacetic acid","3-Methyl-1-(3-methylphenyl)-1H-pyrazol-5-ylamine","1H-Indole-3-thiol","Pregabalin","Sn-glycerol-3-phosphoethanolamine","Nicotinamide ribotide","Val-Arg","Gamma-glu-glu","Nornidulin","9,10-Dimethyl-9,10-dihydro-9,10-phenanthrenediol","2-(3-Nitrophenyl)-2,3-dihydro-4(1H)-quinazolinone","2-Hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one","Betaine","Mitoxantrone",".alpha.-Piperidinobutiophenone","--","Entinostat","DL-2,4-Diaminobutyric acid","m-Phenylenediamine","N-Acetyl-D-galactosamine-6-phosphate","1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine-N,N-dimethyl","Furosemide","Cytidine","Geniposide","Glu-Asn","Atorvastatin","Thifluzamide","(3Z)-6-Hydroxy-3-(1H-imidazol-5-ylmethylidene)-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione","Ethyl 3,4,5-trimethoxybenzoate","(r)-4-((3r,5r,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid","2-[(2-Chlorobenzyl)sulfanyl]ethanamine","4-Androsten-11.beta.-ol-3,17-dione","3-(2-Naphthyl)-1H-pyrazole-5-carboxylic acid","2-Aminoadipic acid","Imazamethabenz-methyl","3-Pyridineacetonitrile, .alpha.-[(3,4-dimethoxyphenyl)methylene]-, (.alpha.Z)-","2-Palmitoyl-rac-glycerol","1-Hexadecylamine","1-tert-Butyl-3-methyl-1H-pyrazol-5-ylamine","3-Amino-5,6-dimethyl-2-pyrazinecarboxylic acid","N~1~-Methyl-4-nitro-1,2-benzenediamine","Thenylchlor","Leu-Arg","1-Formylpyrrolidine-2-carboxylic acid","7,8-Dihydroneopterin","4-Methylpiperidine-1-carboximidamide","7-Ethoxycoumarin","N-Ethyl-2,4,6-trimethylbenzenesulfonamide","2-Cyano-N-{2-[(cyanoacetyl)amino]-1-methylethyl}acetamide","Triphenylphosphine oxide","Guanosine 5'-monophosphate","2-Heptyl-4-hydroxyquinoline N-oxide","D-Ribulose 1,5-bisphosphate","Securiterpenoside","trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde","2-(6-Methyl-2-pyridinyl)-N-(4-pyridinyl)-4-quinazolinamine","6-Hydroxy-1,4-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile","14-bromo-1-hydroxy-7,8-dehydrodiscorhabdin v (+2)","7-Methylimidazo[1,2-a]pyridine","1-Hexadecyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphocholine","Asparagine conjugated chenodeoxycholic acid","Spiroxamine","2S-Amino-4-phosphonobutyric acid","Chlorfenvinphos","L-Homoserine","Sucralose","2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-","4-Aminopyridine","2-(Chloromethyl)-5-nitro-1H-benzimidazole","4-Guanidinobutyric acid","(3-Pyrazol-1-ylbenzyl)amine","Imidazo[1,2-a]pyridin-5-amine","3,5-Dibromo-2,4-dihydroxybenzoic acid methyl ester","Phe-Trp",".beta.-Estradiol 17-valerate","4-Quinazolinamine, 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-6,7-dimethoxy-N-[1-(phenylmethyl)-4-piperidinyl]-","7,9-Dioxo-8-azaspiro[4.5]decane-6,10-dicarbonitrile","Thiamine monophosphate","Podofilox","2-Bromo-6-chlorobenzoic acid","Castanospermine","Methionine","N-methylhistidine","3-Chloro-2-(4-ethyl-1-piperazinyl)phenylamine","Flindersine","Bethanechol cation","2-Bromo-4,6-dinitroaniline","(4E,6E,10E)-13,21-Dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate","1H-Indole-6-carboxamide, N-hydroxy-1-[(4-methoxyphenyl)methyl]-","G1S NeuAc(2-6) b","4-Hydroxy-3,5-diiodobenzoic acid","Oleuropein","2'-Deoxycytidine","Glutamate conjugated cholic acid","3-hydroxyproline","4-[(e)-3-[(2r,3r,4s,5s,6r)-3-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one","3-(Ethanesulfonyl)pyridine-2-sulfonamide","2,6-Di-tert-butyl-4-(4-morpholinylmethyl)phenol","4-(1-Naphthylamino)-4-oxobutanoic acid","L-.beta.-Homoglutamine","Clemastine","Acetic acid N',N'-dimethylhydrazide","4-(4-(1H-Indol-3-yl)-3,6-dihydro-1(2H)-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine","tert-Butyl 3-(aminomethyl)piperazine-1-carboxylate","(-)-Riboflavin","Ethanol, 2-[[3-(2,3-dichlorophenoxy)propyl]amino]-","L-citrulline","1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine","6-Fluoro-4-oxo-1-propyl-1,4-dihydro-3-quinolinecarboxylic acid","Hexosyl lpe 18:2","Ile-Pro","N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylpropyl]acetamide","Glutathionesulfonic acid","trans-4-Hydroxy-L-proline","His-Phe-Lys","15S-Hydroxy-5Z,8Z,11Z,13E-eicosatetraene-(2-biotinyl)hydrazide","2-(4-Amino-1-piperidinyl)acetamide","(Benzyloxy)(methyl)amine","(3R,6S,6aS,10S,12aS,13aR,14S)-1-Ethyl-12a,14-dihydroxy-6-methoxy-3-methyl-8-oxotetradecahydro-7H-3,6a,13-(epiethane[1,1,2]triyl)-7,10-methanooxepino[3',4':4,5]benzo[1,2-b]azocine","7-Hydroxychromanone","Pyridate","Tentoxin","Niacinamide","(2R)-3-(tert-Butylamino)propane-1,2-diol","L-Homoarginine","Clidinium cation","Sanguinarine","Isovaleryl-L-carnitine","Estra-1,3,5(10),7-tetraene-3,17.beta.-diol","2-(2-Acetyl-4-bromophenoxy)acetic acid","13-oxoode","Crotamiton","L-Homocitrulline","Tosyl-L-lysyl-chloromethane","4-Methoxy-3-(methylsulfamoyl)benzoic acid","N1-(2-Nitrophenyl)-1,2-ethanediamine","5-Androstene-3.beta.,17.beta.-diol","(.+,-.)-Talinolol","1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine","Ile-Pro-Ile","Taurocholate","Triethylhexyammonium cation","Ethyl 1-Methyl-4-benzimidazolecarboxylate","2-Thiophenemethanol, 5,5'-(2,5-furandiyl)bis-","Ala-Ile","Maltotetraose","1,24-Dihydroxyvitamin D3","5,7-Difluoro-1,3-benzothiazol-2-amine","Phytosphingosine","Pro-hyp","[4-(Difluoromethoxy)-3-methoxyphenyl]methanamine","Arg-Ser","p-Toluamide","Glu-Glu-Lys","Harpagoside","[4-[(E)-2-(1H-Indazol-3-yl)vinyl]phenyl]piperazinomethanone","Phosphamidon","Tyrosine","1-Oleoyl-2-acetyl-sn-glycerol","8-Cyclopentyl-1,3-dimethylxanthine","Pipenzolate cation","1-O-Hexadecyl-2-O-acetyl-sn-glyceryl-3-phosphorylcholine","Fumitremorgin A","Ser-Val","2S-Amino-4E-pentadecene-1,3R-diol","Lys-Ala","N-(2'-Cyanobiphenyl-4-ylmethyl)-L-valine methyl ester",".alpha.-Aspartylalanine","(2s,3r,4as,12br)-2,3,4a,8-tetrahydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione","4,7,8-Trimethoxy-3,5-dimethylcoumarin","5-Chloro-2-(4-propionyl-1-piperazinyl)aniline","Phe-Arg","Hypoxanthine","2-[(2-Methoxy-2-oxoethyl)amino]benzoic acid","1-Decanoyl-2-hydroxy-sn-glycero-3-phosphocholine","Adenosine 2'-monophosphate","Leu-Phe","Kanokoside D","6-Methylnicotinic acid","Putrescine","6-p-Tolylamino-1H-pyrimidine-2,4-dione","2-sdahma [dmed-fahfa]","N8-Acetylspermidine","Methyl {[(5-chloro-1H-indol-2-yl)carbonyl]amino}acetate","Isazophos","Acetochlor ethanesulfonic acid",".alpha.,.beta.-Trehalose","1-(3-Bromophenyl)-3,5-dimethylpyrazole","Shikonin","N6,N6,N6-Trimethyl-L-lysine","N-Lauroyl-D-erythro-sphinganine","Nateglinide","Trimethyl(2-{[3-[octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium","Quinoline-2,8-diol","N,N'-Diacetylcystine","Phenyl glucuronide","Adenine","2-arahma [dmed-fahfa]","Spirodiclofen","1-Oleoyl-sn-glycero-3-phosphocholine","4-Fluoro-2',4',6'-trimethoxychalcone","N-Cyclohexylaniline","2-(4-tert-Butylphenoxy)ethanamine","Enalaprilat","1-Aminocyclopentanecarboxylic acid","1-(Piperidin-4-yl)ethan-1-ol","2-Arachidonoyl-1-stearoyl-sn-glycero-3-phosphoethanolamine","2-(Benzoylamino)-5-iodobenzoic acid","1-Methyl-L-histidine","Bensulide","Primaquine","1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-methyl","Ouabain","Diprotin B","3-Amino-1-[2-(morpholin-4-yl)ethyl]thiourea","(4-Methyl-1-piperazinyl)acetic acid","Scytophycin b","Gln-Trp-Arg","L-Propionylcarnitine","2-Amino-4,6-dimethylnicotinonitrile","Ala-Gly","Lys-Gly","Benzoylecgonine","Pirimicarb","2-Amino-1-phenylethan-1-one","Isouron","4-((2S,3R,4R)-4-(4-Hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl)-2-methoxyphenyl .beta.-D-glucopyranoside","N-Methyl-L-histidine","1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine","2,3-dihydromicrocolin c","3-Methylphenol","Lys-Gln","3',5'-Dibromo-2'-hydroxyacetophenone","3-Methylhistidine","16-Phenoxytetranorprostaglandin A2","Neurodazine","2-(Dipentylamino)-2-(hydroxymethyl)-1,3-propanediol","Maltotriose","Cucurbitacin B","Ceylantin",".beta.-Alanylleucine","L-Methionine","Dihydrouracil","3-Methyl-1-(4-nitrophenyl)-1H-pyrazol-5-ol","Ranitidine","Methyl DL-pyroglutamate","8-(Bromomethyl)quinoline","N-Acetylhistamine","2-Bromo-4-chlorobenzamide","Dextrorphan","2-Hexadecanoylthio-1-ethylphosphorylcholine","5-Cyclohexyl-1H-1,2,3,4-tetrazole","[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl] (e)-2-methylbut-2-enoate","Lauroyl-L-carnitine","1-Monolinolenin","N.alpha.-Acetyl-L-lysine","N-methylglutamate","5-(2-Hydroxyethyl)-4-methylthiazole","1-Hydroxy Vitamin D2","Succinic acid N,N-dimethylhydrazide","Dodemorph","5-Iodopyrimidin-2-ol","Ancymidol","4-Amino-1,2-benzenediol","3',5'-Cyclic Inosine monophosphate","Pro-Tyr-Arg","Acetylloboridin","Benzenehexanamide, .beta.-hydroxy-N-[1-(hydroxymethyl)-3-methylbutyl]-.delta.-oxo-","Diclobutrazol","Scopolamine","2,3,5,6-Tetrafluoro-4-hydrazinopyridine","2,6-Piperidinedicarbonitrile","4-Bromo-6,7-dimethyl-1,3-benzothiazol-2-amine","Ginsenoside F1","1-(3,4-Dichlorobenzyl)-1H-indole-2,3-dione","Streptomycin A","1-(Cyanomethyl)-1H-indole-2-carboxylic acid","Methanone, [1-(5-fluoropentyl)-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)-","Methyl (4r,e)-4-((3r,5s,7s,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pent-2-enoate","2-[4-(Dimethylamino)benzoyl]benzoic acid","2-Linoleoylglycerol","1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine","Val-Lys","1-Pentadecanoyl-sn-glycero-3-phosphocholine","4-(4-Chlorobenzoyl)benzoic acid","[(3,5-Difluorophenyl)amino](oxo)acetic acid",".beta.-Hydroxyphenylalanine","N-Arachidonoyldopamine","Danofloxacin","Labetalol","Diphenylamine","Glu-Thr","DL-Cystathionine","2,4-Dichloro-N-pentylbenzamide","Ibipinabant","Costunolide",".beta.-Cyano-L-alanine","4-Amino-3-(5-bromothiophen-2-yl)butanoic acid","Tramadol","(2e,4e)-n-(2-methylpropyl)-6-thiophen-2-ylhexa-2,4-dienamide","PyroGlu-Pro","N-Ethyl-4-piperidinecarboxamide","1H-Indole-3,5-dicarboxylic acid, 1-[3-[4-(decyloxy)phenoxy]-2-oxopropyl]-, 3-methyl ester","Oleoyl-L-carnitine","Bromuconazol","5-(2-Aminoethyl)-1H-imidazol-2-amine","2-Naphthalenol, 1-[2-(2,4-dimethylphenyl)diazenyl]-","Arginine conjugated cholic acid","Bufalin","Icos-19-ene-1,2,4-triol","(2E)-3-(1H-Indol-2-yl)-2-propenoic acid","21-Amino-3,20-dihydroxydocosan-2-yl hexopyranoside","Histamine","Methyltyrosinate","2(1H)-Pyridinone","1-(p-Tolyl)cyclopropanecarbonitrile","Aminophenazone","4-Piperidinecarboxamide, N-cyclopentyl-1-[5,6-dimethyl-1-(1-methylethyl)-1H-benzimidazol-2-yl]-","7-Ethoxyresorufin","Bisabolol oxide A","1,4'-Bipiperidine","1,2-Diamino-2-methylpropane","N-(6-Bromo-4-quinazolinyl)-N-(3-chlorophenyl)amine","Benzenesulfonamide, 4-hydroxy-3-nitro-","N,n,n-trimethyllysine","15-Ketoprostaglandin F2.alpha.","Ethyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate","3,7,13,17-o-tetraacetyl-5-o-(2-methylbutyryl)-14-oxopremyrsinol","5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(3,4-dihydroxyphenyl)-7-methoxychromen-2-one","Oxazepam","Taurodeoxycholic acid","Gly-Tyr","(5S)-1,2,3,4,5,6,7,8,9,10-Decahydro-5,9-methanobenzo[8]annulen-11-one","1,2-Dihydrodesoxymetasone","(9H-Purin-6-ylamino)acetic acid","Jacobine n-oxide","(1E)-6-Hydroxy-12-(1H-indol-3-ylmethyl)-7-methoxy-4,13,13a-trimethyl-5,6,7,8,12,12a,13,13a,14a,14b-decahydro-3H-cycloundeca[d]oxireno[f]isoindole-9,10(4H,11H)-dione","2-Amino-2-methyl-1,3-propanediol","L-Carnosine","1-acetylimidazole","Pellitorine","Chrysophanol","Diallyl sulfide","Merazolam","Antimycin a (a1 shown)","2,2-Dichloro-N-(2-naphthyl)acetamide","Albizziin","Imidazoleacetic acid","14,15,17,20-Tetrahydroxy-22,26-epoxyergosta-2,5,24-triene-1,26-dione","Clozapine","Fosamax","D-(+)-Neopterin","Arachidoyl ethanolamide","6.beta.-Naltrexol","1-(4-Bromophenyl)-2-(9H-purin-6-ylsulfanyl)ethanol","S-Lactoylglutathione","3-Hydroxy-2-((9Z,12Z)-octadeca-9,12-dienoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate","Deoxycytidine","Isatin","4.beta.-Hydroxycholesterol 4-acetate","(1-Methyl-1H-imidazol-4-yl)acetic acid"],"additional_accession":[]},"is_claimable":false,"name":"Integrated transcriptome and metabolome analysis reveals the regulatory mechanism underlying fluoride tolerance in XSKD silkworm strain","description":"XueSong KD (XSKD) is a fluoride-tolerant Bombyx mori strain that grows normally under long-term fluoride exposure, whereas its molecular tolerance mechanism remains elusive. Herein, we performed combined transcriptomic and untargeted metabolomic profiling using pre-molt fourth-instar XSKD larvae fed either NaF-treated or distilled water-soaked mulberry leaves. In total, we identified 90 differentially accumulated metabolites and 572 differentially expressed genes, with significant expression differences between the two groups. GO and KEGG enrichment revealed that 13-Hydroxy-9Z,11E-octadecadienoic acid (13-(S)-HODE) is the core differential metabolite enriched in the linoleic acid metabolism pathway. Further pathway-associated analysis demonstrated that uncharacterized gene LOC101737302 was significantly downregulated, while the CYP gene CYP338A1 was markedly upregulated, both closely governing downstream 13-(S)-HODE biosynthesis. Collectively, our multi-omics data first uncovered the synergistic regulation between lipid metabolism and xenobiotic detoxification underlying fluoride resistance in XSKD, providing fundamental insights into lipid-mediated immune response against fluoride toxicity and a valuable dataset for future silkworm fluoride-tolerance research.","dates":{"publication":"2026-07-07","submission":"2026-07-07"},"accession":"MTBLS14966","cross_references":{}}