A database was constructed based on self-built targeted standards, and qualitative analysis was conducted on the raw data of mass spectrometry. Quantification is accomplished by using the Multiple Reaction Monitoring (MRM) mode of triple quadrupole mass spectrometry. In the MRM mode, the quadrupole first screens the precursor ions (parent ions) of the target compound and eliminates other mass-to-charge ratio interfering ions to achieve initial anti-interference. The precursor ions enter the collision chamber and undergo collision-induced dissociation of the CID, then break to form multiple fragment ions. These fragment ions are then specifically screened out through triple quadrupoles to select the required characteristic sub-ion fragments, further eliminating the interference of non-target ions, making the quantification more accurate and the repeatability better. After obtaining the mass spectrometry analysis data of different samples, the chromatographic peaks of all target substances were integrated, and quantitative analysis was completed in combination with the standard curve.
"],"repository":["MetaboLights"],"study_status":["Public"],"ptm_modification":[""],"instrument_platform":["Liquid Chromatography MS - negative - reverse-phase"],"chromatography_protocol":["Using a Kinetex C8 chromatographic column (100Å, 2.6 µm, 2.1 mm × 100 mm), with a flow rate of 0.3 mL/min, column temperature of 40 ℃, auto sampler at 4 ℃, and injection volume of 1 μL. The mobile phase A is 0.1% formic acid water, and the mobile phase B is 50% methanol - isopropanol (containing 0.1% formic acid). The gradient of the mobile phase is as follows: 0 - 1 min: A/B is 80:20 (V/V); 6 min: A/B is 60:40 (V/V); 9 - 10 min: A/B is 80:20 (V/V).
"],"publication":["Multi-omics profiling unravels novel oncogenic mechanisms in colorectal cancer initiation."],"submitter_affiliation":["Xiangya Hospital, Central South University"],"submitter_name":["jiang fei"],"organism_part":["supernatant"],"technology_type":["mass spectrometry assay"],"disease":[""],"extraction_protocol":["1. The entire experiment was conducted on ice.
2. Take an appropriate amount of liquid sample, mix well, then add 200 μL of the extraction agent (containing an internal standard), and vortex for 60 seconds.
3. Centrifuge at 4000g, 10°C for 10 minutes.
4. Take 40 μL of the supernatant, add 20 μL of 200 mM 3-NPH and mix well.
5. Add 20 μL of 120 mM (EDC)·HCl-6% pyridine solution, vortex and mix well.
6. Place in a constant temperature metal shaker, at 40°C, 1200 rpm, and shake for 30 minutes.
7. After the reaction, place at -20°C for 30 minutes.
8. Centrifuge at 12000g, 4°C for 10 minutes.
9. Take the supernatant, pass through a 0.22 μm filter membrane, and transfer the filtrate into a bottle. The volume of the bottle should be no less than 50 μL per bottle.
"],"organism":["Faecalibaculum rodentium"],"full_dataset_link":["https://www.ebi.ac.uk/metabolights/MTBLS14503"],"author":["jiang fei. Xiangya Hospital Central South University. feijiangfj@csu.edu.cn."],"data_transformation_protocol":["Data integration processing was carried out using quantitative software OS (version 4.7, SCIEX). After obtaining the mass spectrometry analysis data of different samples, the chromatographic peaks of all target substances were integrated. A standard curve was constructed with standard substances for quantitative analysis, and the on-machine detection concentration was calculated.
"],"study_factor":["Treatment"],"submitter_email":["feijiangfj@csu.edu.cn"],"sample_collection_protocol":["F. rodentium culture supernatant. 7 days. Centrifuged in 12000rpm for 5 minutes. stored in -80 degree.
"],"omics_type":["Metabolomics"],"study_design":["Metabolomics","ProteoWizard msconvert","normal","AB SCIEX Triple Quad 6500+","targeted analysis","Faecalibaculum rodentium","ExionLC AE","experimental blank","targeted metabolite profiling","supernatant","data-independent acquisition"],"curator_keywords":["Metabolomics","ProteoWizard msconvert","normal","AB SCIEX Triple Quad 6500+","targeted analysis","Faecalibaculum rodentium","ExionLC AE","experimental blank","targeted metabolite profiling","supernatant","data-independent acquisition"],"mass_spectrometry_protocol":["The SCIEX Citrine Triple Quad TM mass spectrometer uses the software OS (version: 4.7, SCIEX), operating in ESI (Electrospray Ionization, ESI) negative mode, and employs the Multiple Reaction Monitoring (MRM) data acquisition method. Ion source parameters: the negative mode voltage of the Ionspray (IS) is 4500V, the spray gas (GS1) and auxiliary heating gas (GS2) are 50psi and 50 psi respectively, and the desolvation gas temperature is 550℃; the gas curtain gas (Curtain Gas, CUR) is 30 psi, and the collision gas (Collision Gas, CAD) is 10. All formal samples and QC samples are run according to the above chromatography and mass spectrometry methods. Before formal injection, 2-4 QC sample tests are conducted to confirm the stability of the instrument state. During the injection process, one QC sample is injected every 12 samples, which is used for subsequent data evaluation and quality control (QC is not performed for less than 6 samples).
"],"additional_accession":[]},"is_claimable":false,"name":"Targeted metabolomics of F. rodentium","description":"Targeted metabolomics of F. rodentium culture supernatants. The study was divided into four groups: 0 mg/mL, 0.04 mg/mL, 5 mg/mL, 10 mg/mL. After co-culture seven days, the culture supernatants were centrifuged 12000rpm for 5 minutes.
","dates":{"publication":"2026-08-13","submission":"2026-05-17"},"accession":"MTBLS14503","cross_references":{}}