CAMERA (Collection of Algorithms of MEtabolite pRofile Annotation) was used for annotation of isotopes and adducts. In the extracted ion features, only the variables having more than 50% of the nonzero measurement values in at least one group were kept. Compound identification of metabolites was performed by comparing of accuracy m/z value (<10 ppm), and MS/MS spectra with an in-house database established with available authentic standards.
"],"repository":["MetaboLights"],"study_status":["Public"],"ptm_modification":[""],"instrument_platform":["Liquid Chromatography MS - positive - hilic","Liquid Chromatography MS - negative - hilic"],"chromatography_protocol":["Analysis was performed using an UHPLC (Vanquish UHPLC, Thermo) coupled to a Orbitrap. For HILIC separation, samples were analyzed using a 2.1 mm × 100 mm ACQUIY UPLC BEH Amide 1.7 µm column (waters, Ireland). In both ESI positive and negative modes, the mobile phase contained A=25 mM ammonium acetate and 25 mM ammonium hydroxide in water and B= acetonitrile. The gradient was 98% B for 1.5 min and was linearly reduced to 2% in 10.5 min, and then kept for 2 min, and then increased to 98% in 0.1 min, with a 3 min re-equilibration period employed.
"],"publication":["Untargeted LC-MS metabolomics of the cecal contents in gliadin-induced colitis mice."],"submitter_name":["Xiuying Liu"],"submitter_affiliation":["Shenzhen hospital, Southern Medical University"],"organism_part":["Cecal contents"],"technology_type":["mass spectrometry assay"],"disease":[""],"extraction_protocol":["The cecal contents were cut on dry ice (~80 mg) into an Eppendorf tube (2 mL). The samples with 200 μL of H2O and five ceramic beads were homogenized using the homogenizer. 800 μL methanol/acetonitrile (1:1, v/v) were added to homogenized solution for metabolite extraction. The mixture was centrifuged for 20 min (14000 g, 4 °C). The supernatant was dried in a vacuum centrifuge. For LC-MS analysis, the samples were re-dissolved in 100 μL acetonitrile/water (1:1, v/v) solvent and centrifuged at 14000 g at 4 °C for 15 min, then the supernatant was injected.
"],"organism":["Mus musculus"],"full_dataset_link":["https://www.ebi.ac.uk/metabolights/MTBLS15178"],"author":["Xiuying Liu. Shenzhen hospital, Southern Medical University. Xin an Street, Shenzhen, Guangdong, China. 956450113@qq.com."],"data_transformation_protocol":["The raw MS data were converted to MzXML files using ProteoWizard MSConvert before importing into freely available XCMS software. For peak picking, the following parameters were used: centWave m/z = 10 ppm, peakwidth = c (10, 60), prefilter = c (10, 100). For peak grouping, bw = 5, mzwid = 0.025, minfrac = 0.5 were used.
"],"study_factor":["Treatment"],"submitter_email":["lxy_9504@126.com"],"sample_collection_protocol":["Male mice (6-8 weeks old) were assigned to two groups. D group (DSS control group): mice received daily oral gavage of vehicle for 7 days of pretreatment, followed by 6 days of 2.5% dextran sulfate sodium (DSS) in drinking water to induce acute colitis. DG group (DSS + gliadin group): mice received daily oral gavage of gliadin solution for 7 days of pretreatment, followed by 6 days of 2.5% DSS in drinking water combined with continued daily gliadin gavage throughout the DSS period. Cecal contents were collected at the end of the 6-day DSS treatment. The cecal contents were quickly frozen in liquid nitrogen immediately after dissection and stored until metabolite extraction. Quality control (QC) samples were analysed alongside the study samples in both ionisation modes.
"],"omics_type":["Metabolomics"],"study_design":["Thermo Scientific Vanquish UHPLC System","ultra-performance liquid chromatography-mass spectrometry","Metabolomics","Mus musculus","colitis","untargeted analysis","Orbitrap","Cecal contents","gliadin","experimental sample","untargeted metabolite profiling"],"curator_keywords":["Thermo Scientific Vanquish UHPLC System","ultra-performance liquid chromatography-mass spectrometry","Metabolomics","Mus musculus","colitis","untargeted analysis","Orbitrap","Cecal contents","gliadin","experimental sample","untargeted metabolite profiling"],"mass_spectrometry_protocol":["The ESI source conditions were set as follows: Ion Source Gas1 (Gas1) as 60, Ion Source Gas2 (Gas2) as 60, curtain gas (CUR) as 30, source temperature: 600 °C, IonSpray Voltage Floating (ISVF) ± 5500 V. In MS only acquisition, the instrument was set to acquire over the m/z range 80-1200 Da, the resolution was set at 60000 and the accumulation time was set at 100 ms. In auto MS/MS acquisition, the instrument was set to acquire over the m/z range 70-1200 Da, the resolution was set at 30000 and the accumulation time was set at 50 ms, exclude time within 4 s.
"],"metabolite_name":["Taurine","Ascorbic acid","Allantoin","9,10-DHOME","Methylsuccinic acid","Beta-D-Galactose","Palmitic acid","Docosahexaenoic acid","D-Maltose","Alantolactone","D-Xylose","2-Pyrocatechuic acid","L-Threonine","L-Erythrulose","Propionic acid","2-Ketobutyric acid","4-Hydroxybenzoic acid","Gamma-Linolenic acid","N-Formyl-L-methionine","Citrulline","3-Indolebutyric acid","L-Proline","Capric acid","Sebacic acid","2-Methoxy-4-vinylphenol","L-Methionine","Ricinoleic acid","Succinic anhydride","Suberic acid","Pyruvic acid","1,2,3-Trihydroxybenzene","Guanine","Oxytetracycline","N6-Acetyl-L-lysine","D-Glutamine","cis,cis-Muconic acid","Glycolic acid","L-Tryptophan","D-Xylulose","Hydroxyphenyllactic acid","Diaminopimelic acid","Dodecanedioic acid","But-2-enoic acid","Xanthosine","Pseudouridine","Isoferulic acid","Deoxyguanosine","Gingerol","Eicosadienoic acid","Nobiletin","Aesculin","3-(2-Hydroxyphenyl)propanoic acid","Uracil","N-Acetylneuraminic acid","2-Oxo-4-methylthiobutanoic acid","Indolelactic acid","Glyceraldehyde","N-Acetyl-L-methionine","Tiglic acid","Maltotetraose","Ursocholic acid","Thymidine","Dihydrocortisol","Ursodeoxycholic acid","Maleic acid","Malic acid","Glyceric acid","3-(3-Hydroxyphenyl)propanoic acid","6-Hydroxynicotinic acid","L-Fucose","Alpha-D-Glucose","Cytidine","L-Malic acid","N-Acetyl-L-aspartic acid","Naringin","Myristic acid","15-Deoxy-d-12,14-PGJ2","Hypoxanthine","p-Anisic acid","Oxypurinol","D-Arabitol","Adipic acid","(R)-lipoic acid","Gluconolactone","9,10-Epoxyoctadecenoic acid","Ivermectin","Adrenic acid","Genistein","3,4-Dihydroxyhydrocinnamic acid","Dodecanoic acid","Taurodeoxycholic acid","Citramalic acid","Raffinose","p-Cresol","Azelaic acid","D-Ornithine","L-Glutamic acid","PE(16:0/18:2(9Z,12Z))","Adenine","Pelargonic acid","2-Hydroxycinnamic acid","Linoleic acid","Inosine","D-Lactic acid"],"additional_accession":[]},"is_claimable":false,"name":"Untargeted LC-MS metabolomics of the cecal contents in gliadin-induced colitis mice","description":"Background: Gliadin, a key dietary antigen in celiac disease and intestinal inflammation, has unclear effects on the local metabolic microenvironment of the gut under colitic conditions. Objective: This study aimed to systematically characterize the metabolic alterations in cecal contents of gliadin-induced colitis mice using untargeted LC-MS metabolomics. Methods: A gliadin-induced colitis mouse model was established, and cecal contents were collected for untargeted UPLC-MS/MS metabolomic analysis, followed by multivariate statistical screening of differential metabolites. Key findings: Compared with controls, gliadin ingestion profoundly reshaped the cecal metabolomic profile, with marked reductions in bilirubin and its precursor biliverdin. These changes suggest suppression of the heme degradation pathway, providing novel metabolic clues for understanding gliadin-mediated disruption of intestinal redox balance and inflammatory regulation.
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