Metabolites were identified by matching retention time and MRM transitions (precursor Q1 / product Q3 m/z) to authenticated standards. Database identifiers (HMDB, KEGG) and chemical formulas were assigned from the in-house standard library.
"],"repository":["MetaboLights"],"study_status":["Public"],"ptm_modification":[""],"instrument_platform":["Liquid Chromatography MS - negative - reverse-phase","Liquid Chromatography MS - alternating - reverse-phase"],"chromatography_protocol":["Trp: Waters HSS T3 column (2.1×150 mm) at 40°C. A = 0.1% formic acid + 5 mM ammonium acetate in water; B = 0.1% formic acid in acetonitrile. Flow 0.3 mL/min, injection 2 μL, gradient over 11 min.
SCFA: Waters ACQUITY BEH C18 column (1.7 μm, 2.1×100 mm) at 40°C. A = 10 mM ammonium acetate in water; B = 50% acetonitrile in isopropanol. Flow 0.3 mL/min, injection 2 μL, gradient.
"],"publication":["Mendelian Randomization of Gut Microbial Taxa and Preventive Validation of Rothia mucilaginosa in a Mouse Model of Constipation."],"submitter_affiliation":["Tianjin Union Medical Center, Nankai University"],"submitter_name":["Peishi Jiang"],"organism_part":["pooled quality control sample","culture medium (uninoculated)","solvent blank","culture supernatant"],"technology_type":["mass spectrometry assay"],"disease":[""],"extraction_protocol":["For each panel, metabolites were extracted from the supernatant and spiked with isotope-labelled internal standards (IS). Calibration standards were prepared by serial methanol dilution of authenticated standards. Solvent blanks, pooled quality-control (QC) samples, and calibration standards were included in every analytical run.
"],"organism":["not applicable","Rothia mucilaginosa"],"full_dataset_link":["https://www.ebi.ac.uk/metabolights/MTBLS15044"],"author":["Peishi Jiang. Tianjin Union Medical Center, Nankai University. jiangpeishi@foxmail.com."],"data_transformation_protocol":["Raw LC-MS/MS data were processed with vendor software.
"],"study_factor":["Sample class"],"submitter_email":["jiangpeishi@foxmail.com"],"sample_collection_protocol":["Rothia mucilaginosa was cultured in vitro and the cell-free supernatant was collected as the analytical sample. Eight biological samples (S1-S5, M1-M3) were stored frozen until LC-MS analysis.
"],"omics_type":["Metabolomics"],"study_design":["pooled quality control sample","Metabolomics","short-chain fatty acid","culture medium (uninoculated)","not applicable","targeted analysis","tryptophan metabolism","Thermo Scientific Vanquish Flex UHPLC System","solvent blank","In Vitro","pooled quality control","Novogene Bioinformatics Institute","Thermo Scientific TSQ Altis","culture supernatant","experimental sample","AB SCIEX QTRAP 6500+","SCIEX ExionLC AD","Rothia mucilaginosa"],"curator_keywords":["pooled quality control sample","Metabolomics","short-chain fatty acid","culture medium (uninoculated)","targeted analysis","not applicable","tryptophan metabolism","Thermo Scientific Vanquish Flex UHPLC System","solvent blank","In Vitro","pooled quality control","Novogene Bioinformatics Institute","Thermo Scientific TSQ Altis","culture supernatant","experimental sample","AB SCIEX QTRAP 6500+","SCIEX ExionLC AD","Rothia mucilaginosa"],"mass_spectrometry_protocol":["Trp: AB SCIEX QTRAP 6500+, ESI, positive/negative alternating, MRM. Source 550°C, ±4500 V, sheath 35 psi, aux 50 psi, collision 55 psi. m/z 90-299.
SCFA: Thermo TSQ Altis, ESI, negative, MRM. Source 550°C, -4500 V, sheath 35 psi, aux 50 psi, collision 55 psi. m/z 194-254.
"],"metabolite_name":["Melatonin","Tryptamine","5-Methoxyindoleacetate","Indole","Nicotinic acid","Indole-3-ethanol","Formylanthranilate","L-Kynurenine","Xanthurenic acid","6-Hydroxymelatonin","Picolinic acid","Indole-3-acetamide","N-Formylkynurenine","4,6-Dihydroxyquinoline","L-Tryptophan","5-Hydroxytryptophan","Indole-3-carboxaldehyde","3-Indoleacetic acid","3-Hydroxy-DL-kynurenine","Quinolinic acid","Kynurenic acid","Indoxyl Sulfate","2-Oxoadipate","3-Indoleglyoxylic Acid","Formyl-N-acetyl-5-methoxykynurenamine","3-Indoleacrylic acid","N-Methyltryptamine","Alanine","Serotonin","Indole-3-lactic Acid","Cinnabarinic acid","5-Hydroxytryptophol","5-Methoxytryptamine","Indole-3-pyruvic acid","3-Methylindole","Indole-3-carboxylic acid","2-Oxoindole-3-acetate","3-Indolepropionic acid","N-(3-Indolylacetyl)-L-Alanine","2-Amino-3-Methoxybenzoic Acid","N-Acetyl-5-hydroxytryptamine","3-Hydroxyanthranilic acid","Nicotinamide","5-Hydroxyindolacetic acid"],"additional_accession":[]},"is_claimable":false,"name":"Targeted LC-MS/MS metabolomics of in vitro cultured Rothia mucilaginosa supernatant (tryptophan and short-chain fatty acid panels)","description":"Targeted LC-MS/MS (MRM) metabolomics of in vitro cultured Rothia mucilaginosa:a tryptophan-pathway panel and a short-chain fatty acid panel comparing culture supernatant with medium controls. Raw mzML files are deposited.","dates":{"publication":"2026-10-06","submission":"2026-07-15"},"accession":"MTBLS15044","cross_references":{"HMDB":["HMDB:HMDB0000042","HMDB:HMDB0001873","HMDB:HMDB0000039","HMDB:HMDB0002176","HMDB:HMDB0000718","HMDB:HMDB0000892","HMDB:HMDB0031580","HMDB:HMDB0033774","HMDB:HMDB0000689","HMDB:HMDB0000535","HMDB:HMDB0000237","HMDB:HMDB0000161","HMDB:HMDB0000929","HMDB:HMDB0000684","HMDB:HMDB0002302","HMDB:HMDB0011631","HMDB:HMDB0000472","HMDB:HMDB0001488","HMDB:HMDB0000715","HMDB:HMDB0000763","HMDB:HMDB0000197","HMDB:HMDB0000881","HMDB:HMDB0001200","HMDB:HMDB0002243","HMDB:HMDB0001238","HMDB:HMDB0029739","HMDB:HMDB0000738","HMDB:HMDB0003447","HMDB:HMDB0001406","HMDB:HMDB0004095","HMDB:HMDB0000466","HMDB:HMDB0004081","HMDB:HMDB0001389","HMDB:HMDB0000303","HMDB:HMDB0000259","HMDB:HMDB0001855","HMDB:HMDB0004370","HMDB:HMDB0003320","HMDB:HMDB0000734","HMDB:HMDB0000671","HMDB:HMDB0001476","HMDB:HMDB0000232","HMDB:HMDB0000225","HMDB:HMDB0004089","HMDB:HMDB0004096","HMDB:HMDB0060374","HMDB:HMDB0242143","HMDB:HMDB0004259","HMDB:HMDB0004078","HMDB:HMDB0304378","HMDB:HMDB0029737","HMDB:HMDB0060484","HMDB:HMDB0035514","HMDB:HMDB0000682","HMDB:HMDB0004077"]}}