Molecular formulas were predicted from accurate precursor masses, adducts and fragment ions. Features were matched against mzCloud, mzVault and MassList using accurate-mass and MS/MS evidence. Metabolite annotations were supplemented with HMDB, KEGG and LIPID MAPS identifiers where available. The metabolite annotation files report metabolite or feature names, m/z, retention time, database identifiers, chemical formulas and per-sample relative abundances.
"],"repository":["MetaboLights"],"study_status":["Public"],"ptm_modification":[""],"instrument_platform":["Liquid Chromatography MS - negative - reverse-phase","Liquid Chromatography MS - positive - reverse-phase"],"chromatography_protocol":["Reversed-phase UHPLC separation was performed using a Vanquish UHPLC system (Thermo Fisher Scientific) with a Hypersil Gold C18 column (100 × 2.1 mm, 1.9 μm; Thermo Fisher Scientific) at 0.2 mL/min using a 17-min method. For positive-ion mode, mobile phase A was 0.1% formic acid in water and B was methanol. For negative-ion mode, A was 5 mM ammonium acetate, pH 9.0, and B was methanol. The gradient was 2% B for 1.5 min, 2–85% B at 3 min, 100% B at 10 min, 100–2% B at 10.1 min, and 2% B at 12 min.
"],"publication":["Untargeted metabolomic profiling of nutrient supplementation during Agaricus bisporus cultivation."],"submitter_name":["Qian Wang"],"submitter_affiliation":["Shanghai Academy of Agricultural sciences"],"organism_part":["compost","solvent"],"technology_type":["mass spectrometry assay"],"disease":[""],"extraction_protocol":["Fresh compost samples (100 mg) were ground under liquid nitrogen and resuspended in pre-chilled 80% methanol with thorough vortexing. Samples were incubated on ice for 5 min and centrifuged at 15,000 × g at 4 °C for 20 min. An aliquot of supernatant was diluted with LC-MS-grade water to a final methanol concentration of 53%, transferred to a fresh tube, and centrifuged again at 15,000 × g at 4 °C for 20 min. The final supernatant was injected into the LC-MS/MS system. Pooled-QC and solvent-blank acquisitions were included.
"],"organism":["Agaricus bisporus","blank sample"],"full_dataset_link":["https://www.ebi.ac.uk/metabolights/MTBLS15556"],"author":["Qian Wang. Shanghai Academy of Agricultural sciences. leafeon985@gmail.com.","Wang Qian."],"data_transformation_protocol":["Thermo Scientific Compound Discoverer 3.1 was used for retention-time alignment, feature detection, peak-area integration and relative quantification. Processing used a retention-time tolerance of 0.2 min, mass tolerance of 5 ppm, signal-intensity tolerance of 30% and signal-to-noise threshold of 3. Peak intensities were normalized to total spectral intensity, and metabolites with a coefficient of variation below 30% in QC samples were retained for downstream analysis.
"],"study_factor":["Cultivation stage","Nutrient supplementation"],"submitter_email":["leafeon985@gmail.com"],"sample_collection_protocol":["Fresh compost samples were collected at six cultivation stages: B, completion of tunnel spawn run; M, immediately before cooling when vegetative mycelial growth transitioned toward reproductive growth; P, pinhead stage; F, first flush at harvest maturity; S, second flush at harvest maturity; and T, third flush at harvest maturity. CK denotes unsupplemented control compost, and MC denotes compost supplemented with 1.0% (m/m) nutrient additive. B was the common pre-supplementation baseline.
For tunnel samples, compost was divided into three sections located 5 m apart. Three subsamples were collected vertically at 70 cm intervals in each section. The nine subsamples were pooled and divided into biological replicates. For cropping-room samples, nine subsamples were collected randomly from different bed positions after removing the casing soil. The middle approximately 10-cm-thick compost layer was collected, pooled, and divided equally into biological replicates. Samples used for metabolomics comprised six biological replicates per experimental group.
"],"omics_type":["Metabolomics"],"study_design":["Agaricus bisporus","pooled quality control sample","Metabolomics","untargeted metabolomics","untargeted analysis","compost","solvent blank","Vanquish UHPLC system (Thermo Fisher Scientific)","Q Exactive HF-X Orbitrap mass spectrometer (Thermo Fisher Scientific)","experimental sample","blank sample","Negative","Positive","solvent","nutrient supplementation"],"curator_keywords":["Agaricus bisporus","pooled quality control sample","Metabolomics","untargeted metabolomics","untargeted analysis","compost","solvent blank","Vanquish UHPLC system (Thermo Fisher Scientific)","Q Exactive HF-X Orbitrap mass spectrometer (Thermo Fisher Scientific)","experimental sample","blank sample","Negative","Positive","solvent","nutrient supplementation"],"mass_spectrometry_protocol":["Mass spectrometry was performed on a Q Exactive HF-X Orbitrap mass spectrometer (Thermo Fisher Scientific) with electrospray ionization in separate positive- and negative-ion assays over m/z 100–1500. The spray voltage was 3.2 kV, capillary temperature 320 °C, sheath gas 40 arbitrary units, auxiliary gas 10 arbitrary units, funnel RF level 40, and auxiliary gas heater temperature 350 °C. Pooled-QC data-dependent MS/MS acquisitions covered m/z 100–510, 500–1010 and 1000–1500 for each polarity.
"],"metabolite_name":["O-Phospho-L-serine","alpha-Farnesene","Leu-Pro","Corticosterone","Prostaglandin G2","Riboflavin","Caprolactam","Limonin","Eicosapentaenoic acid ethyl ester","13(S)-HOTrE","N-Acetyl-L-histidine","2-Methylnicotinamide","N-Desmethyltramadol","Kinetin","L-Histidine","Normorphine","Cholest-4-en-3-one","2-Arachidonoyl glycerol","DL-o-Tyrosine","7��-Hydroxytestosterone","L-Tyrosinemethylester","D-Sphingosine","Biotin","Arecoline","Tropolone","2-Methylbutyroylcarnitine","Hexanoylcarnitine","Pilocarpine","Jasmone","L-Asparagine","20-Carboxy-Leukotriene B4","allantoate","Paracetamol","2-Methoxyestrone","7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one","5,6-dihydroxyindole","Estriol","2'-O-Methyladenosine","Boldione","Etiocholanolone","N-Acetylglutamic acid","DL-Serine","6-Methylquinoline","Tetrahydrocorticosterone","D-(+)-Maltose","5-Hydroxytryptophol","Fexofenadine","Maltopentaose","11-Oxoetiocholanolone","Isophorone","N6-Methyladenine","1,4-Dihydro-1-Methyl-4-Oxo-3-Pyridinecarboxamide","Oleamide","10-Undecenoic acid","Mesalamine","2,4-dihydroxyheptadec-16-en-1-yl acetate","Vindoline","Guanosine","7-Ketocholesterol","Glyceraldehyde 3-phosphate","L-Ornithine","2,3-Pyridinedicarboxylic acid","17alpha-Hydroxyprogesterone","4-Methoxycinnamic acid","N-Formylkynurenine","1,7-bis(4-hydroxyphenyl)-5-methoxyheptan-3-one","Prostaglandin F2alpha","LPE 22:6","Phenylethanolamine","3-(3,4,5-trimethoxyphenyl)propanoic acid","L-Fucose","Mupirocin","4-Methoxybenzaldehyde","Alanyltyrosine","UMP","Retrorsine","2-Phenylglycine","Androstenedione","Homogentisic Acid","Hydroxyprogesterone caproate","Indole","N-(5-Aminopentyl)acetamide","Proline","Prostaglandin A2","10-Nitrolinoleate","6-Keto-prostaglandin f1alpha","L-Carnitine","o-Cresol","13-OxoODE","1,2-dihydroxyheptadec-16-yn-4-yl acetate","Adenosine","Glycoursodeoxycholic acid","Indole-3-acetic acid","N-Acetyl-L-glutamic acid","Tomatidine","2-Hydroxycinnamic acid","Sulfamerazine","L-Tyrosine","2-(14,15-Epoxyeicosatrienoyl) glycerol","Ala-trp","L-Dopa","PC (18:2/18:2)","��-Nicotinamide mononucleotide","D-Erythrose 4-phosphate","Cyclohexaneacetic acid","Hydrocortisone acetate","Norfludiazepam","2-Deoxyuridine","Phe-Pro","L-Phenylalanine","3-hydroxy-3-methylpentanedioic acid","5-Methylcytosine","Ala-Leu","5-Phenylvaleric Acid","Traumatic acid","Isoproterenol","Propionyl-L-carnitine","N6-Acetyl-L-Lysine","N-Acetyl-D-galactosamine","4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid","gamma-Glutamyltyrosine","Oleanolic acid","Glycylproline","Veratrole","Ecgonine","Carbendazim","gamma-Glutamylleucine","Tetrahydrocortisone","Folinic acid","Ergosterol peroxide","Pleuromutilin","Celestolide","Avocadyne 1-acetate","Deoxynivalenol","Propionylcarnitine","L-Iditol","Psychosine","L-Cystathionine","N-(2-Furoyl)glycine","Ureidoisobutyric Acid","p-Mentha-1,3,8-triene","DL-Tryptophan","Trehalose","Debromohymenialdisine","Guanine","2-Naphthol","O-Acetyl-L-carnitine","Piperine","Acetophenone","Ritalinic acid","Epinastine","Coniferin","Acetyl-L-carnitine","1,4-dihydroxyheptadec-16-en-2-yl acetate","6-Phosphogluconic acid","Epitestosterone","7-Methylguanine","6-Pentyl-2H-pyran-2-one","1-Methyladenine","Norcodeine","Levalbuterol","3-(4-hydroxy-3-methoxyphenyl)propanoic acid","Linoleoyl ethanolamide","Galangin","Prednisolone tebutate","Tiglic acid","Cortisol","SPH","Pipecolic acid","Indole-3-acrylic acid","Methyl cinnamate","Betaine","N-Methylhydantoin","Prunin","Hesperetin","6-Acetylmorphine","6-Hydroxynicotinic acid","Trimethyllysine","Cinnamoylglycine","Esculetin","Asp-Phe","Enrofloxacin","Hydroquinone","Isoquinoline","Pyridostigmine","P-Aminohippuric Acid","L-Lysine","Ecgonine methyl ester","N-Benzylformamide","Cys-Gly","Dithranol","4-Oxoretinol","1-Methylhistidine","2-Isobutyl-3-methoxypyrazine","16��-Hydroxydehydroepiandrosterone","Prostaglandin J2","Cholecalciferol","Thymine","Physostigmine","Tetranor-12R-HETE","5'-Deoxy-5'-(Methylthio)Adenosine","1-Palmitoylglycerol","Vitamin E Acetate","1-Methyladenosine","Ethyl paraben","Testosterone glucuronide","Monoolein","3-(3,4-dihydroxyphenyl)propanoic acid","Anthranilic acid","Coenzyme Q2","Gamma-Glu-Leu","Guanidineacetic acid","Ala-Val","L-arginine","dihydrotachysterol","2-Hydroxyhippuric acid","L-Threonine","4-Guanidinobutyric acid","9-KODE","5-Hydroxytryptophan","Atropine","L-Saccharopine","D-Alanyl-D-alanine","Kynurenic acid","Andrographolide","4-Ethylbenzaldehyde","3-Indoleacrylic acid","Pyridoxal","Trigonelline","Palmitoylethanolamide","8-Hydroxyguanosine","Muramic acid","Leukotriene E4","Isopropyl myristate","Styrene","L-5-Hydroxytryptophan","1-Methylguanosine","L-Histidinol","2,6-Di-tert-butyl-1,4-benzoquinone","Stearoyl Ethanolamide","Celastrol","Artemisinin","Pyrrole-2-carboxylic acid","Carnosine","Malvidin","Cystine","3-Methoxytyramine","Octanedioic acid","L-Tryptophan","3-Methylcrotonylglycine","Glu-Gln","Salsolinol","Diaminopimelic acid","Oxoamide","Nitrofurantoin","Serotonin","Kojic acid","N-Stearoyl taurine","4-Guanidinobutanoic acid","gamma-Tocopherol","Cholesterol","Testosterone","2-Hydroxy-6-Aminopurine","Psoralidin","O-Desmethylnaproxen","L-Homocitrulline","Leucylproline","Eicosapentaenoic acid","Uracil","8-Hydroxyquinoline","Cuminaldehyde","Ala-Ile","Morphine","Maltotetraose","L-Kynurenine","Cannabidiolic acid","NNK","Dehydrocholic acid","15-Acetyldeoxynivalenol","Arachidonoyl amide","3,5-Diiodotyrosine","2-Hydroxyphenylalanine","IDP","Desmethylclozapine","DL-Citrulline","Fenpropimorph","Octopine","3,4-Dihydroxyphenylpropionic acid","Cytosine","Arachidonic acid methyl ester","L-Cystine","DL-Carnitine","Purpurin","Homoarginine","Ergocalciferol","Paliperidone","N-Acetyl-5-aminosalicylic acid","Coumarin","L-Cycloserine","Nicotinate ribonucleoside","1,2-Dipalmitoylphosphatidylglycerol","Paraxanthine","D-3-Phenyllactic acid","LPE 19:1","Palmitoyl ethanolamide","Gluconolactone","Heptadecanoic Acid","5-trans-Prostaglandin E2","3-Hydroxypicolinic acid","2,6-Dihydroxypurine","Triptolide","2-Methoxybenzaldehyde","5-Hydroxyindole","Diacetoxyscirpenol","L-Glutamic acid","Palmitoleic Acid","(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid","D-Ala-D-Ala","dAMP","Nicotinuric acid","Cortisone","Gly-Phe","dopaquinone","Inosine","Methylimidazoleacetic acid","Desthiobiotin","Panthenol","D-Panthenol","Arachidonic acid","Pregnenolone","3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one","1,7-bis(4-hydroxyphenyl)heptan-3-one","Vitamin A","Norharman","Oxymorphone","Ala-Gln","Stearamide","Tyramine","4-Phenylbutyric acid","16��-Hydroxyestrone","Sedanolide","Maltotriose","Gly-Val","Tricyclazole","3,5-Dimethoxybenzoic acid","Gatifloxacin","4-Phenyl-3-buten-2-one","N-Phenylacetylglutamine","Kahweol","N-Acetylhistamine","N4-Acetylcytidine","Linustatin","Nicotinamide","Phylloquinone","Withanolide A","2,4-Dimethylbenzaldehyde","Methyl dihydrojasmonate","Dextrorphan","Tetramethylpyrazine","3-Methyl-2-oxobutanoic acid","Azetidine-2-carboxylic acid","3-(3-Methoxyphenyl)propionic acid","13-HPODE","Estradiol Benzoate","Maslinic acid","4-Deacetylneosolaniol","N-Acetylornithine","Desoxycortone","Picolinic acid","D-Glucarate","Thr-Leu","Skatole","N7-Methylguanosine","(9cis)-Retinal","Choline Glycerophosphate","Pyridoxamine","L-Pyroglutamic acid","All-Trans-13,14-Dihydroretinol","9-Oxo-ODE","Biochanin A","7-hydroxy-3-phenyl-4H-chromen-4-one","2-Phenylethylamine","Fludrocortisone acetate","Androsterone","Diflorasone","Deoxyguanosine","Choline","Acetylcholine","LPE 18:3","5-OxoETE","Camptothecin","2-(3,4-dimethoxyphenyl)ethanamine","Ursodeoxycholic acid","L-Alanyl-L-proline","hydroxyphenylpyruvate","D-Fructose 6-phosphate","8-(1,2-dihydroxy-3-methylbut-3-en-1-yl)-7-methoxy-2H-chromen-2-one","Tryptophanol","Proscillaridin A","UDP","Carvone","Inositol","7-Methylxanthine","Indole-3-pyruvic acid","3-Methylindole","Glycyl-L-leucine","S-Adenosylhomocysteine","T-2 Triol","Histamine","Diosgenin","Tetranor-PGDM","Picrotoxinin","2'-Deoxyadenosine","3'-Hydroxystanozolol","INH","Phe-Phe","Jervine","Methionine sulfoxide","Thromboxane B2","L-Argininosuccinate","Hexadecanamide","Oxazepam","5-Methyl-2'-deoxycytidine","Gly-Tyr","Senecionine","Cynaropicrin","Dihydrothymine","Kanosamine","Medroxyprogesterone","16(R)-HETE","Epinephrine","N-Acetyl-L-glutamate","3-N-Methyl-L-histidine","N-Acetyl-L-leucine","Imidazoleacetic acid","Phosphocholine","2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one","2'-Deoxyguanosine","Valylproline","Pregnanetriol","Norbuprenorphine","Biopterin","Taurodeoxycholic Acid","LPE 16:0"],"additional_accession":[]},"is_claimable":false,"name":"Untargeted metabolomic profiling of nutrient supplementation during Agaricus bisporus cultivation","description":"This study investigated stage-specific metabolomic responses of Agaricus bisporus compost to a commercial nutrient supplement (MC) compared with an unsupplemented control (CK). Untargeted UHPLC–MS/MS metabolomics was performed across different cultivation stages to characterize metabolite changes associated with compost carbon and nitrogen utilization and mushroom production.
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