In the subsequent steps, high-resolution molecular ion peaks and characteristic fragment ions were used to predict molecular formulas, and compared with the mzCloud, mzVault, and MassList databases to achieve accurate metabolite identification and relative quantification.
"],"repository":["MetaboLights"],"study_status":["Public"],"ptm_modification":[""],"instrument_platform":["Liquid Chromatography MS - positive - hilic","Liquid Chromatography MS - negative - hilic"],"chromatography_protocol":["Ultra-high-performance liquid chromatography (UHPLC) was conducted using a Vanquish UHPLC system (Thermo Fisher), coupled with a Q Exactive™ HF/Q Exactive™ HF-X mass spectrometer for liquid chromatography-mass spectrometry (LC-MS) analysis. To ensure high resolution and effective analyte retention, a Hypesil Gold chromatographic column (100 × 2.1 mm, 1.9 µm) was used to separate the samples by hydrophilic interaction chromatography (HILIC). In both positive and negative electrospray ionization (ESI) modes, the chromatographic parameters were as follows: flow rate: 0.2 mL/min, column temperature: 40℃, mobile phase A = 0.1% formic acid, B = methanol.
"],"publication":["Metabolic and gut microbial remodeling in captive Amur tigers under uniform feeding."],"submitter_affiliation":["Jilin Agricultural University"],"submitter_name":["Xiaoyun Hu"],"organism_part":["feces"],"technology_type":["mass spectrometry assay"],"disease":[""],"extraction_protocol":["100 mg of fecal sample was ground in liquid nitrogen, 500 µL of 80% aqueous methanol was added, vortexed, ice bath, and centrifuged, and the supernatant was diluted with mass spectrometry grade water to 53% methanol content, centrifuged to collect the supernatant for subsequent experimental analyses. To create a representative quality control (QC) sample, we pool equal aliquots from each sample, ensuring it reflects the average composition for reliable quality control and method validation.
"],"organism":["Panthera tigris tigris"],"full_dataset_link":["https://www.ebi.ac.uk/metabolights/MTBLS14159"],"author":["Guangshun Jiang.","Yao Ning.","Xiaoyun Hu. Jilin Agricultural University. College of Life Science, Jilin Agricultural University, Changchun, China.. 1448709321@qq.com."],"data_transformation_protocol":["Subsequently, the raw LC-MS data files were processed using Compound Discoverer 3.3 (CD3.3; Thermo Fisher Scientific) (Cooper and Yang, 2024). Initially, each metabolite was screened, and the peak area was normalized using the first QC sample. In the subsequent steps, high-resolution molecular ion peaks and characteristic fragment ions were used to predict molecular formulas, and compared with the mzCloud, mzVault, and MassList databases to achieve accurate metabolite identification and relative quantification.
"],"study_factor":["Age"],"submitter_email":["1448709321@qq.com"],"sample_collection_protocol":["In order to ensure that the research samples can fully reflect the physiological health characteristics of captive Amur tigers, fresh fecal samples of Amur tigers were collected from the zoo system (see Table S1 for details). All the individuals involved in the study mainly consumed chicken, beef, and pork in their diet. According to age differences, we divided the subjects into three developmental stages: subadults (2-3 years old, N = 10), adults (4-9 years old, N = 10), and old individuals (> 10 years old, N = 10) (refer to Zhu et al., 2021; Zhao et al, 2025). All individuals were in good health and did not receive any antibiotic treatment within three months before sampling. The collected fecal samples were transferred to an ultra-low temperature refrigerator at -80℃ for unified storage for subsequent non-targeted metabolomics and 16S rRNA sequencing analysis.
"],"omics_type":["Metabolomics"],"study_design":["pooled quality control sample","Metabolomics","metabolite profiling assay","untargeted analysis","Gastrointestinal Microbiome","pooled sample","Compound Discoverer 3.3 Thermo Fisher Scientific","untargeted metabolite profiling","Compound Discoverer 3.3","Amur tiger","data-independent acquisition","experimental sample","Thermo Scientific Vanquish UHPLC System","Vanquish UHPLC system","faeces","Panthera tigris altaica","Thermo Fisher Q Exactive HF","Panthera tigris tigris","feces"],"curator_keywords":["pooled quality control sample","Metabolomics","metabolite profiling assay","untargeted analysis","Gastrointestinal Microbiome","pooled sample","Compound Discoverer 3.3 Thermo Fisher Scientific","untargeted metabolite profiling","Compound Discoverer 3.3","Amur tiger","data-independent acquisition","experimental sample","Thermo Scientific Vanquish UHPLC System","Vanquish UHPLC system","faeces","Panthera tigris altaica","Thermo Fisher Q Exactive HF","Panthera tigris tigris","feces"],"mass_spectrometry_protocol":["The separated metabolites were then analyzed via mass spectrometry, with a scanning range of m/z 100–1500. The MS/MS secondary scan was performed using a data-dependent acquisition mode, and QC samples were used to correct instrument drift and signal fluctuation. Subsequently, the raw LC-MS data files were processed using Compound Discoverer 3.3 (CD3.3; Thermo Fisher Scientific) (Cooper and Yang, 2024). Initially, each metabolite was screened, and the peak area was normalized using the first QC sample.
"],"metabolite_name":["Naringenin","Gamma-Glu-Leu","Allantoin","Xanthohumol","Hydrocinnamic acid","Arachidic acid","2'-O-Methyluridine","(2R)-2,3-Dihydroxypropanoic acid","Lithocholic acid","3-Hydroxy-3-methylbutanoic acid","Imidazolelactic acid","N-Acetylsphingosine","6¦Â-Prostaglandin I1","2-Butoxyacetic acid","Methyl nicotinate","Gamma-Caprolactone","L-Saccharopine","Prostaglandin F3¦Á","Kinetin","D-Alanyl-D-alanine","N-Acetylvaline","Kynurenic acid","L-Histidine","Methandrostenolone","Hexanoylglycine","alpha-Ketoglutaric acid","3-Indoleacrylic acid","D-(-)-Quinic acid","Docosatrienoic acid","Prostaglandin H1","2'-Deoxyinosine","Prostaglandin H2","5-Hydroxyindole-3-acetic acid","2-Anisic acid","Citrulline","5(S),15(S)-DiHETE","Porphobilinogen","Tyrosol","4-Oxoproline","D-Raffinose","Capric acid","Alloxan","Guggulsterone","¦Á-Aspartylphenylalanine","N6-Succinyl Adenosine","2'-Deoxycytidine","N-Acetylaspartic acid","Mesaconic acid","2-Oxoglutaric acid","4-Chlorophenol","Ursolic acid","3-Hydroxyanthranilic acid","Capryloylglycine","Undecanoic acid","Hydroxykynurenine","Calcitriol","L-lysine","Citrinin","Proline-hydroxyproline","Pyrrole-2-carboxylic acid","Carnosine","Prostaglandin E3","L-Palmitoylcarnitine","trans-10-Heptadecenoic Acid","THC","3-Hydroxyvaleric acid","20-Carboxy-Leukotriene B4","Mevalonic acid","Docosapentaenoic acid","Arginine","Leukotriene C4","Octanedioic acid","Gentisic acid","Glutaric acid","Octopamine","Indole-2-carboxylic acid","Pentadecanoic acid","4-Methylcatechol","Glutathione","Glu-Gln","Methyltestosterone","Salsolinol","Kojic acid","5-Hydroxylysine","2-Methoxyestradiol","2-(Formylamino)Benzoic Acid","4-Thiouridine","Lauric Acid","Dibutyl sebacate","L-Cysteinesulfinic acid","Eicosapentaenoic acid","N-Acetylneuraminic acid","Pantothenic acid","4-Pyridoxic acid","Glu-Glu","10-Undecenoic acid","2-Hydroxy-4-methylpentanoic acid","Mycophenolic acid","N-Acetylserotonin","Guanosine","N-Acetyl-L-methionine","Sinapic acid","Erucic acid","Xanthurenic acid","Creatine","D-Fucose","12(S)-HETE","5'-S-Methyl-5'-thioadenosine","Resorcinol","Saccharin","Chenodeoxycholic Acid","IDP","Hematoxylin","DL-Citrulline","19-Nortestosterone","3,4-Dihydroxyphenylpropionic acid","Cortodoxone","L-Ascorbic acid 2-sulfate","L-Anserine","Hexadecanedioic acid","Oxaceprol","DL-3-Aminoisobutyric acid","Glycerol 1-hexadecanoate","Prostaglandin D1","Thymopentin","Prostaglandin D3","Prostaglandin D2","Glucosamine 6-sulfate","Thymidine 3',5'-cyclic monophosphate","Lauric acid ethyl ester","N-acetyl-D-glucosamine","Asp-glu","8Z,11Z,14Z-Eicosatrienoic acid","1-Methylguanine","N-acetyl-L-ornithine","1,2-Dipalmitoylphosphatidylglycerol","Uridine","Succinic acid","Hypoxanthine","17-AAG","L-Malate","9-Methyluric acid","2,4-Dinitrophenol","D-Gluconic acid","N-Acetylaspartylglutamic acid","Adrenic acid","3-Hydroxybenzoic acid","2-Phenylpropionic acid","D-glutamine","Vitamin B2","Androsterone glucuronide","Hippuric acid","Dulcitol","cGMP","Prostaglandin A2","Prostaglandin A1","DL-Arginine","Puromycin","Testosterone sulfate","Fenbendazole sulfoxide","Ascorbyl stearate","Homovanillic acid","Resveratrol","UDP-N-acetylglucosamine","Quinolinic acid","5-Hydroxyindole","Acetyl-N-formyl-5-methoxykynurenamine","5-Methyluridine","Prostaglandin F2¦Á","L-Glutamic acid","Catechin","Adenosine","Glycoursodeoxycholic acid","Cytidine 5'-Monophosphate-N-Acetylneuraminic Acid","Lanthionine","2-Hydroxyestradiol","Uric acid","Prostaglandin B2","D-(-)-Salicin","dAMP","Prolylglycine","Homogentisic acid","8(S)-Hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoic acid","Acetylcarnitine","Doxycycline","2-Ethylhexanoic acid","Protectin D1","D-Erythrose 4-phosphate","Linoleic Acid","Inosine","L-Serine","Purine","15(S)-HpETE","Cyclohexaneacetic acid","Cyclic ADP-ribose","3-Hydroxybutyric acid","N-Acetyl-D-galactosamine 4-sulfate","Hydrocortisone acetate","Corchorifatty acid F","Phe-Pro","Ascorbic acid","N-Acetyl-L-phenylalanine","Sucrose","5-Methylcytosine","Desthiobiotin","5-Phenylvaleric Acid","Ala-Leu","Traumatic acid","Tetradecanedioic acid","Cholic acid","Docosahexaenoic acid","Arachidonic acid","Palmitic acid","gamma-Glutamyltyrosine","19(R)-Hydroxy-prostaglandin E2","Oleanolic acid","16-Hydroxyhexadecanoic acid","PC(16:0/16:0)","Ureidosuccinic acid","N-Oleoyl Glycine","Ethylmalonic acid","N-Acetyl-L-tyrosine","3-Methylhistidine","Ala-Gln","4,5-Dicaffeoylquinic acid","Caffeine","gamma-Glutamylleucine","S-Sulfo-L-cysteine","gamma-Glutamylmethionine","2-Isopropylmalic acid","Threonine","Esculin","Gibberellin A7","Gibberellin A4","2-Deoxyribose 5-phosphate","12-Hydroxydodecanoic acid","Nonanoic acid","Soyasaponin I","N-Acetylanthranilic acid","Amlexanox","N-Acetyl-1-aspartylglutamic acid","gamma-Glutamylcysteine","Deoxyadenosine","Sorbic acid","L-Cystathionine","trans-Cinnamic acid","3-Methoxyphenylacetic acid","Formononetin","Theophylline","S-Adenosyl-L-methionine","Phenylacetaldehyde","3-(3-Methoxyphenyl)propionic acid","3-Indoxyl sulphate","D-(-)-Fructose","Suberic acid","3-Methylglutaric acid","3-Phenoxybenzoic acid","2-Hydroxyvaleric acid","Rosuvastatin","L-Threonic acid","Quinoline-4-carboxylic acid","Anacardic acid","6-Hydroxymelatonin","Picolinic acid","Epinephrine bitartrate","Glycerol-3-phosphate","Apigenin","Luteolin","4-Methylphenol","4-Methoxycinnamic Acid","Taurolithocholic acid","D-Pantethine","N-Acetylhistidine","Levulinic acid","Dodecanedioic acid","2-Phenylethylamine","Xanthosine","D-Threose","Pimelic acid","6-Aminonicotinamide","6-Phosphogluconic acid","Tyr-Tyr","D-Glucosamine","Quinic acid","Glycolithocholic acid","D-(+)-Tryptophan","Gibberellic acid","13Z,16Z-Docosadienoic Acid","D-(+)-Arabitol","Adenosine 5'-monophosphate","Choline bitartrate","Lignoceric Acid","SDMA","Capsaicin","Flavanone","5-Hydroxymethyluracil","Thymidine","Bilirubin","Aldosterone","Glycocholic acid","5-Methyldeoxycytidine","3-Hydroxysebacic acid","Pantetheine","Orotic acid","2'-Deoxyuridine","4-Aminohippuric acid","D-Mannitol 1-phosphate","Stearic acid","5-Aminopentanoate","Jasmonic acid","Tretinoin","L-Ascorbate","Uridine 5'-diphosphogalactose","7-Methylxanthine","Inositol","4-Acetamidobutanoic acid","2-Hydroxycaproic acid","3-Phenyllactic acid","Cinnamoylglycine","Benzyl cinnamate","1-Palmitoyl-Sn-Glycero-3-Phosphocholine","Asp-Phe","Indole-3-pyruvic acid","Glycyl-L-leucine","Tetracycline","2,5-Dimethylphenol","Phenobarbital","Indole-3-lactic acid","2-Keto-4-methylthiobutyric acid","¦Â-Muricholic acid","Dl-Lanthionine","L-Aspartic acid","Galacturonic acid","Monobutyl phthalate","Taurochenodeoxycholic acid","L-Glutamate","4-Hydroxy-L-Glutamic Acid","3'-Hydroxystanozolol","2-Aminoadipic acid","20-Hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoic acid","Dithranol","Methionine sulfoxide","L-Dihydroorotic Acid","Genistein","Thromboxane B3","Allantoic acid","Elaidic acid","Hydrocortisone","Genipin","Cynaropicrin","O-Acetyl-L-homoserine","10-Hydroxydecanoic acid","Azelaic acid","L-Adrenaline","4-Methylvaleric Acid","Curcumin","3-Hydroxy-L-proline","2-Hydroxymyristic acid","Prostaglandin J2","3,4-Dihydroxyphenylglycol","1-Methyluric acid","Rutin","Stercobilin","Deoxycholic acid","1-Methyladenosine","Irinotecan","10-Camphorsulfonic acid","N-Isobutyrylglycine","D-Ribose","Tridecylic acid","Glycodeoxycholic acid","4-Hydroxyphenylacetic acid","Biopterin","Daidzein","N-Acetylalanine","L-(-)-3-Phenyllactic acid","Anthranilic acid"],"additional_accession":[]},"is_claimable":false,"name":"Metabolic and gut microbial remodeling in captive Amur tigers under uniform feeding","description":"Ultra-high-performance liquid chromatography (UHPLC) was conducted using a Vanquish UHPLC system (Thermo Fisher), coupled with a Q Exactive™ HF/Q Exactive™ HF-X mass spectrometer for liquid chromatography-mass spectrometry (LC-MS) analysis. To ensure high resolution and effective analyte retention, a Hypesil Gold chromatographic column (100 × 2.1 mm, 1.9 µm) was used to separate the samples by hydrophilic interaction chromatography (HILIC). In both positive and negative electrospray ionization (ESI) modes, the chromatographic parameters were as follows: flow rate: 0.2 mL/min, column temperature: 40℃, mobile phase A = 0.1% formic acid, B = methanol. The separated metabolites were then analyzed via mass spectrometry, with a scanning range of m/z 100–1500. The MS/MS secondary scan was performed using a data-dependent acquisition mode, and QC samples were used to correct instrument drift and signal fluctuation. Subsequently, the raw LC-MS data files were processed using Compound Discoverer 3.3 (CD3.3; Thermo Fisher Scientific) (Cooper and Yang, 2024). Initially, each metabolite was screened, and the peak area was normalized using the first QC sample. In the subsequent steps, high-resolution molecular ion peaks and characteristic fragment ions were used to predict molecular formulas, and compared with the mzCloud, mzVault, and MassList databases to achieve accurate metabolite identification and relative quantification.
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