MetaboLights

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ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/m_MTBLS15044_LC-MS_alternating_reverse-phase_v2_maf.tsvftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/m_MTBLS15044_LC-MS_negative_reverse-phase_v2_maf.tsvftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/a_MTBLS15044_LC-MS_alternating_reverse-phase.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/s_MTBLS15044.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/a_MTBLS15044_LC-MS_negative_reverse-phase.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/i_Investigation.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/AB4_X101SC260410105-Z01-M-3710091-FZTM260093451-1A.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-FZTM260093440-1A-100X.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/AB4_X101SC260410105-Z01-M-3710091-FZTM260093450-1A.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/AB4_X101SC26064998-Z01-M-3792873-Background.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-QC3.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-FZTM260093447-1A.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/AB4_X101SC260410105-Z01-M-3710091-FZTM260093462-1A.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/AB4_X101SC26064998-Z01-M-3792873-QC1 (2)..mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/AB4_X101SC260410105-Z01-M-3710091-FZTM260093461-1A.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-QC1.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-FZTM260093438-1A-100X.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-FZTM260093441-1A.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-FZTM260093437-1A-100X.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-FZTM260093439-1A-100X.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/AB4_X101SC260410105-Z01-M-3710091-FZTM260093460-1A.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/AB4_X101SC26064998-Z01-M-3792873-QC3 (2)..mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-FZTM260093449-1A-100X.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-FZTM260093440-1A.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-FZTM260093437-1A.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-FZTM260093438-1A.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-FZTM260093439-1A.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-FZTM260093448-1A.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/AB4_X101SC260410105-Z01-M-3710091-FZTM260093454-1A.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-FZTM260093449-1A.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-FZTM260093447-1A-100X.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-FZTM260093441-1A-100X.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-QC2.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-Background-100X.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/AB4_X101SC26064998-Z01-M-3792873-QC2 (2)..mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/Altis1-FZTM260093448-1A-100X.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/AB4_X101SC260410105-Z01-M-3710091-FZTM260093453-1A.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044/FILES/RAW_FILES/AB4_X101SC260410105-Z01-M-3710091-FZTM260093452-1A.mzMLprimary200OKftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS15044Metabolites 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.MetaboLightsPublicLiquid Chromatography MS - negative - reverse-phaseLiquid Chromatography MS - alternating - reverse-phaseTrp: 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.Mendelian Randomization of Gut Microbial Taxa and Preventive Validation of Rothia mucilaginosa in a Mouse Model of Constipation.Tianjin Union Medical Center, Nankai UniversityPeishi Jiangpooled quality control sampleculture medium (uninoculated)solvent blankculture supernatantmass spectrometry assayFor 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.not applicableRothia mucilaginosahttps://www.ebi.ac.uk/metabolights/MTBLS15044Peishi Jiang. Tianjin Union Medical Center, Nankai University. jiangpeishi@foxmail.com. Raw LC-MS/MS data were processed with vendor software. Sample classjiangpeishi@foxmail.comRothia 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.Metabolomicspooled quality control sampleMetabolomicsshort-chain fatty acidculture medium (uninoculated)not applicabletargeted analysistryptophan metabolismThermo Scientific Vanquish Flex UHPLC Systemsolvent blankIn Vitropooled quality controlNovogene Bioinformatics InstituteThermo Scientific TSQ Altisculture supernatantexperimental sampleAB SCIEX QTRAP 6500+SCIEX ExionLC ADRothia mucilaginosapooled quality control sampleMetabolomicsshort-chain fatty acidculture medium (uninoculated)targeted analysisnot applicabletryptophan metabolismThermo Scientific Vanquish Flex UHPLC Systemsolvent blankIn Vitropooled quality controlNovogene Bioinformatics InstituteThermo Scientific TSQ Altisculture supernatantexperimental sampleAB SCIEX QTRAP 6500+SCIEX ExionLC ADRothia mucilaginosaTrp: 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.MelatoninTryptamine5-MethoxyindoleacetateIndoleNicotinic acidIndole-3-ethanolFormylanthranilateL-KynurenineXanthurenic acid6-HydroxymelatoninPicolinic acidIndole-3-acetamideN-Formylkynurenine4,6-DihydroxyquinolineL-Tryptophan5-HydroxytryptophanIndole-3-carboxaldehyde3-Indoleacetic acid3-Hydroxy-DL-kynurenineQuinolinic acidKynurenic acidIndoxyl Sulfate2-Oxoadipate3-Indoleglyoxylic AcidFormyl-N-acetyl-5-methoxykynurenamine3-Indoleacrylic acidN-MethyltryptamineAlanineSerotoninIndole-3-lactic AcidCinnabarinic acid5-Hydroxytryptophol5-MethoxytryptamineIndole-3-pyruvic acid3-MethylindoleIndole-3-carboxylic acid2-Oxoindole-3-acetate3-Indolepropionic acidN-(3-Indolylacetyl)-L-Alanine2-Amino-3-Methoxybenzoic AcidN-Acetyl-5-hydroxytryptamine3-Hydroxyanthranilic acidNicotinamide5-Hydroxyindolacetic acidfalseTargeted LC-MS/MS metabolomics of in vitro cultured Rothia mucilaginosa supernatant (tryptophan and short-chain fatty acid panels)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.2026-10-062026-07-15MTBLS15044HMDB:HMDB0000042HMDB:HMDB0001873HMDB:HMDB0000039HMDB:HMDB0002176HMDB:HMDB0000718HMDB:HMDB0000892HMDB:HMDB0031580HMDB:HMDB0033774HMDB:HMDB0000689HMDB:HMDB0000535HMDB:HMDB0000237HMDB:HMDB0000161HMDB:HMDB0000929HMDB:HMDB0000684HMDB:HMDB0002302HMDB:HMDB0011631HMDB:HMDB0000472HMDB:HMDB0001488HMDB:HMDB0000715HMDB:HMDB0000763HMDB:HMDB0000197HMDB:HMDB0000881HMDB:HMDB0001200HMDB:HMDB0002243HMDB:HMDB0001238HMDB:HMDB0029739HMDB:HMDB0000738HMDB:HMDB0003447HMDB:HMDB0001406HMDB:HMDB0004095HMDB:HMDB0000466HMDB:HMDB0004081HMDB:HMDB0001389HMDB:HMDB0000303HMDB:HMDB0000259HMDB:HMDB0001855HMDB:HMDB0004370HMDB:HMDB0003320HMDB:HMDB0000734HMDB:HMDB0000671HMDB:HMDB0001476HMDB:HMDB0000232HMDB:HMDB0000225HMDB:HMDB0004089HMDB:HMDB0004096HMDB:HMDB0060374HMDB:HMDB0242143HMDB:HMDB0004259HMDB:HMDB0004078HMDB:HMDB0304378HMDB:HMDB0029737HMDB:HMDB0060484HMDB:HMDB0035514HMDB:HMDB0000682HMDB:HMDB0004077