MetaboLights

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were annotated using accurate mass measurements with a mass tolerance of less than 30 ppm and MS/MS spectral information. Experimental data were matched against HMDB, MassBank, LIPID MAPS, mzCloud, KEGG, and an in-house spectral library. The resulting metabolite annotations and quantitative information were recorded in the corresponding metabolite assignment files.MetaboLightsPublicLiquid Chromatography MS - negative - reverse-phaseLiquid Chromatography MS - positive - reverse-phaseLiquid chromatography was performed using a Thermo Scientific Vanquish UHPLC system equipped with an ACQUITY UPLC HSS T3 column (150 × 2.1 mm, 1.8 µm; Waters). The column temperature was maintained at 40 °C, the flow rate was 0.25 mL/min, and the injection volume was 2 µL. For positive-ion analysis, mobile phase A was water containing 0.1% formic acid and mobile phase B was acetonitrile containing 0.1% formic acid. The gradient was: 0–1 min, 2% B; 1–9 min, 2–50% B; 9–12 min, 50–98% B; 12–13.5 min, 98% B; 13.5–14 min, 98–2% B; and 14–20 min, 2% B. For negative-ion analysis, mobile phase A was water containing 5 mM ammonium formate and mobile phase B was acetonitrile. The gradient was: 0–1 min, 2% B; 1–9 min, 2–50% B; 9–12 min, 50–98% B; 12–13.5 min, 98% B; 13.5–14 min, 98–2% B; and 14–17 min, 2% B.Untargeted LC-MS metabolomics of fecal samples from sows in Jinhua, China.Huazhong Agricultural UniversityQing jie Weifecesmass spectrometry assayAn appropriate amount of fecal sample was weighed into a 2 mL centrifuge tube. A total of 600 µL methanol containing 2-amino-3-(2-chlorophenyl)propionic acid at 4 ppm as the internal standard was added, followed by vortex mixing for 30 s. Steel beads were added and the samples were homogenized at 50 Hz for 120 s, sonicated at room temperature for 10 min, and centrifuged at 12,000 rpm and 4 °C for 10 min. The supernatant was filtered through a 0.22 µm membrane and transferred to an autosampler vial for LC-MS analysis. Pooled QC samples were prepared by combining aliquots of the extracted study samples. No derivatization was performed.Sus scrofahttps://www.ebi.ac.uk/metabolights/MTBLS15684Ling yan Ma. Zhejiang Academy of Agricultural Sciences. maly1124@163.com.Raw mass-spectrometry files were converted to mzXML format using MSConvert in ProteoWizard version 3.0.8789. Feature detection, filtering, retention-time correction, and alignment were performed using the XCMS package in R with the following parameters: method = centWave, bw = 2, ppm = 15, peakwidth = c(5, 30), mzwid = 0.015, and mzdiff = 0.01. Robust LOESS signal correction based on pooled QC samples was used to correct systematic signal drift. Features with a relative standard deviation greater than 30% in QC samples were removed.Groupqjweia@163.comFecal samples were collected from the same cohort of sows used in the corresponding 16S rRNA gene sequencing study and were assigned to the H, L, and S groups. The same fecal specimens were used for untargeted LC-MS metabolomics. Pooled quality-control samples were prepared by combining equal aliquots of extracts from the study samples and were analyzed periodically to monitor analytical stability.Metabolomicsultra-performance liquid chromatography-mass spectrometryThermo Scientific Vanquish UHPLC Systempooled quality control sampleMetabolomicsuntargeted analysisThermo Scientific Orbitrap Exploris 120untargeted metabolitesSus scrofafecesexperimental sampleultra-performance liquid chromatography-mass spectrometryThermo Scientific Vanquish UHPLC Systempooled quality control sampleMetabolomicsuntargeted analysisThermo Scientific Orbitrap Exploris 120untargeted metabolitesSus scrofafecesexperimental sampleMass spectrometric analysis was performed using a Thermo Scientific Orbitrap Exploris 120 mass spectrometer equipped with an electrospray ionization source and operated separately in positive- and negative-ion modes. Full MS and data-dependent MS/MS acquisition were used. Spray voltages were 3.50 kV in positive mode and −2.50 kV in negative mode. The sheath-gas and auxiliary-gas settings were 30 and 10 arbitrary units, respectively, and the capillary temperature was 325 °C. Full-scan spectra were acquired over m/z 100–1000 at a resolution of 60,000 FWHM. HCD fragmentation was performed using a normalized collision energy of 30%, with an MS/MS resolution of 15,000 FWHM. Four precursor ions were selected per acquisition cycle, and dynamic exclusion was applied automatically.falseUntargeted LC-MS metabolomics of fecal samples from sows in Jinhua, ChinaThis study contains untargeted LC-MS metabolomics data acquired in positive and negative ion modes from fecal samples collected from a matched subset of sows in Jinhua, China. The sows were from the same cohort used for the 16S rRNA gene amplicon sequencing study. The data were generated to characterize fecal metabolite profiles and support integrated analyses of the gut microbiota and metabolome. 2026-09-162026-09-16MTBLS15684