MetaboLightsapplication/xmlftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14031/m_MTBLS14031_LC-MS_negative_reverse-phase_metabolite_profiling_v2_maf.tsvftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14031/a_MTBLS14031_LC-MS_negative_reverse-phase_metabolite_profiling.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14031/i_Investigation.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14031/s_MTBLS14031.txtprimaryOK200ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14031<p>Based on the standard substances, a MWDB (Metware Database) was constructed to conduct qualitative analysis on the data detected by mass spectrometry. Quantitative is using triple level 4 pole mass spectrometry of many Reaction Monitoring mode (Multiple Reaction Monitoring, MRM, the following chart) analysis. MRM mode, the four pole first screening target substances precursor ion (female) ions, rule out other molecules corresponding ion to preliminary eliminate interference quantity material; Precursor ion after collision ionization chamber induced fracture fragment ions were formed, fragment ions by triple level 4 pole filter again choose the needed characteristic fragment ions, exclusion of target ion interference, makes quantitative more fine indeed, better repeatability. After winning the mass spectrometry data of different samples, chromatographic peak of all the target points, through the standard curve for quantitative analysis.</p>MetaboLightsPublicLiquid Chromatography MS - negative - reverse-phase<p>The sample extracts were analyzed using an LC-ESI-MS/MS system. The analytical conditions were as follows, HPLC: column, ACQUITY UPLC HSS T3(1.8 µm, 100 mm x 2.1 mm; Waters); solvent system, water with 0.01% acetic acid and 5 mmol/L ammonium acetate (A), acetonitrile with 0.01% acetic acid (B); The gradient was optimized at 5% to 40%B in 1 min, then increased to 50% B in 6 min, then increased to 75% B in 5 min, and then 75% to 95% in 2min, washed with 95%B for 2 min, finally ramped back to 5% B; flow rate, 0.35 mL/min; temperature, 40°C; injection volume: 3 μL. The effluent was alternatively connected to an ESI-triple quadrupole-linear ion trap (QTRAP)-MS.</p>Glycocholic Acid Inhibits TRIB3-ID1 Axis to Destroy Intestinal Epithelial Integrity in Colitis via Suppressing Intestinal Stem Cell Renewal.jing liuInstitute of Materia Medicafecesmass spectrometry assay<p>Samples (20 mg) were extracted with 495 μL methanol after the samples grinded with ball mill. 5μL internal standard mixed solution (10 μg/mL) was added into the extract as internal standards (IS) for the quantitation. Put the samples at -20°C for 10 min to precipitated protein. Then centrifugation for 10 min (12000 r/min, and 4°C), After centrifugation, supernatant through protein precipitation plate for further LC-MS analysis</p>Mus musculushttps://www.ebi.ac.uk/metabolights/MTBLS14031<p>The raw mass spectrometry data were converted to mzML format using ProteoWizard. The processed data were then analyzed with MultiQuant software (version 3.0.3). Chromatographic peaks of the analytes detected in different samples were integrated and corrected by referencing the retention times and peak profiles of the corresponding standards, ensuring accurate identification and quantification. Standard solutions at different concentrations were prepared, and the chromatographic peak intensities of the quantitative signals for each concentration were obtained. Standard curves for each substance were constructed by plotting the concentration of the external standard on the x-axis against the peak area ratio (Area Ratio) of the external standard to the internal standard on the y-axis. The quantitative results for the actual samples were finally obtained by substituting the measured values into the corresponding calculation formula.</p>Time pointliujing@imm.ac.cn<p>Acute UC model was induced in mice using 2% DSS. Fecal samples were collected from the mice on days 0, 4, and 7 post-treatment for metabolomic analysis of bile acids. The feces of mice with acute UC were taken out, frozen in liquid nitrogen and sent on dry ice.</p>Metabolomicsfecal bile acidsMicetargeted metabolite profilinginflammatory bowel diseasefecal bile acidsMicetargeted metabolite profilinginflammatory bowel disease<p>Linear ion trap (LIT) and triple quadrupole (QQQ) scans were acquired on a triple quadrupole-linear ion trap mass spectrometer (QTRAP), QTRAP® 6500+ LC-MS/MS System, equipped with an ESI Turbo Ion-Spray interface, operating in negative ion mode and controlled by Analyst 1.6.3 software (Sciex). The ESI source operation parameters were as follows: ion source, ESI-; source temperature 550 ∘C; ion spray voltage (IS) -4500 V; curtain gas (CUR) was set at 35 psi, respectively. Bile acids were analyzed using scheduled multiple reaction monitoring (MRM). Data acquisitions were performed using Analyst 1.6.3 software (Sciex). Multiquant 3.0.3 software (Sciex) was used to quantify all metabolites. Mass spectrometer parameters including the declustering potentials (DP) and collision energies (CE) for individual MRM transitions were done with further DP and CE optimization. A specific set of MRM transitions were monitored for each period according to the metabolites eluted within this period.</p>cholic acidapocholic acid3,7-DIKETOCHOLANIC ACIDChenodeoxycholic acid-3-¦Â-D-glucuronide7-ketolithocholic acidUrsocholic acidTauroursodeoxycholic acid12-ketolithocholic acidGlycochenodeoxycholic Acid 3 Sulfate Disodium SaltGlycocholic acidDehydrocholic acidLithocholic acidUrsodeoxycholic acidIsoallolithocholic acidTaurohyodeoxycholic Acid (sodium salt)Glycoursodeoxycholic Acid 3 Sulfate Sodium3-Oxocholic acidlithocholic acid-3-sulfateCholic Acid 3 Sulfate Sodium SaltDeoxycholic Acid 3-O-Sulfate Disodium Salttaurolithocholic acid-3-sulfate¦Á-muricholic acidDeoxycholic acid 3,12-disulfate trisodium saltTaurocholic acidTauro-¦Á-muricholicAcid sodium salt¦Â-muricholic acidnorcholic acidIsodeoxycholic acidTauro-¦Ø-muricholic Acid sodium salttaurolithocholic acidTaurohyocholic acidisolithocholic acidglycolithocholic acid-3-sulfateLITHOCHOLENIC ACID5¦Á-CHOLANIC ACID-3¦Á-OL¦Â-Hyodeoxycholic AcidTaurochenodeoxycholic acidChenodeoxycholic acidChenodeoxycholic acid 24-acyl-b-D-glucuronideNor-Deoxycholic Acid3¦Â-Ursodeoxycholic AcidTAUROURSOCHOLIC ACIDLithocholic Acid 3-O-GlucuronideTauro-¦Â-muricholic acid7-Ketodeoxycholic acidhyocholic acidTaurodeoxycholic acidTaurodehydrocholic acidallocholic acidDehydrolithocholic acidcholic acid 7 sulfate5-¦Â-Cholanic Acid-3¦Á-ol-6-one3-oxochenodeoxycholic acidTauroursodeoxycholic Acid-3-Sulfate Sodium Salt6,7-diketolithocholic acid7,12-diketolithocholic acid12-Oxochenodeoxycholic acidGlycoursodeoxycholic acid3¦Â-Cholic Acid3,6-DIKETOCHOLANIC ACIDCholic Acid 3-O-b-Glucuronide Disodium Salt¦Ø-muricholic acidGlycochenodeoxycholic acid3¦Â-deoxycholic acid3¦Â-hydroxychol-5-en-24-oic acid12-dehydrocholic acidHyodeoxycholic acidDeoxycholic acidChenodeoxycholic acid 3,7-disulfate trisodium saltGlycohyodeoxycholic Acid3-oxodeoxycholic acidGlycohyocholic acidmurideoxycholic acidGlycolithocholic acidGlycodeoxycholic acidIsochenodeoxycholic AcidGlycodehydrocholic acidchenodeoxycholic acid3-sulfate disodium salt3-Sulfo-ursodeoxycholic Acid Disodium SaltTaurocholic Acid 3 sulfate sodium saltTrihydroxycholestanoic Acid3¦Â-Glycocholic AcidfalseMeasurements of fecal bile acids abundance in DSS induced UC mice model<p>Background and aims: Elevation of conjugated primary bile acid—GCA in fecal samples was reported in IBD patients compared to healthy controls (nearly 10-fold), as well as in active ulcerative colitis (UC) patients relative to those in remission stages. Therefore we wanted to investigate the potential role of GCA in colitis progression. Here, we would like to know how fecal GCA abundance changes during acute UC progression in C57BL/6J mice.</p><p>Methods: Acute UC model was induced in mice using 2% DSS. Fecal samples were collected from the mice on days 0, 4, and 7 post-treatment for metabolomic analysis of bile acids.</p>2026-05-032026-03-12MTBLS14031CDCA-3SCDCACACA-7SCDCA-3GlnCA-3GCA-3SCDCA-3,7SCDCA-24G