MetaboLights

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ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14756/m_MTBLS14756_LC-MS_negative_reverse-phase_v2_maf.tsvftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14756/m_MTBLS14756_LC-MS_positive_reverse-phase_v2_maf.tsvftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14756/i_Investigation.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14756/s_MTBLS14756.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14756/a_MTBLS14756_LC-MS_negative_reverse-phase.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14756/a_MTBLS14756_LC-MS_positive_reverse-phase.txtprimaryOK200ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14756Metabolite identification was performed using MS-DIAL software (version 4.9.221218). Identified compounds were annotated by matching experimental MS/MS spectra against reference databases, including Personalbio Next-Generation Metabolomics Database (PSNGM), mzCloud, LIPID MAPS, HMDB, MoNA, NIST_2020_MSMS, and an AI-predicted spectral library. Key identification parameters were set as follows: MS1 tolerance: 0.01 Da; MS2 tolerance: 0.05 Da; minimum peak height: 10000; smoothing level: 3; identification score cutoff: 70.MetaboLightsPublicLiquid Chromatography MS - negative - reverse-phaseLiquid Chromatography MS - positive - reverse-phaseChromatographic separation was performed using an ACQUITY UPLC HSS T3 column (100 Å, 1.8 µm, 2.1 mm × 100 mm). The flow rate was set to 0.4 mL/min, with the column temperature maintained at 40°C and the autosampler tray temperature at 8°C. The injection volume was 2 µL. The mobile phases consisted of 0.1% formic acid in water (Phase A) and acetonitrile containing 0.1% formic acid (Phase B). The elution gradient was programmed as follows: 0–1 min, 5% B; 1–4.7 min, linear increase from 5% to 95% B; 4.7–6 min, 95% B; 6–6.1 min, linear decrease from 95% to 5% B; 6.1–8.5 min, 5% B.Effects of Lubabegron Fumarate on Ruminal Fermentation and Microbial Community in a Rumen Simulation System.Lanzhou Institute of Husbandry and Pharmaceutical Sciences of CAASHongx Zhangrumen fluildmass spectrometry assayNon-targeted metabolomics was performed on the same samples used for metagenomic analysis. Metabolites were extracted from 300 μL rumen fluid using a methanol:acetonitrile (1:1, v/v) solvent system, vacuum-dried, and reconstituted in 50% methanol containing 2-chlorophenylalanine (internal standard) (Want et al., 2010). Chromatographic separation was performed on an ACQUITY UPLC HSS T3 column (40 °C) using a 0.4 mL/min gradient elution, coupled to a Thermo Orbitrap Exploris 120 mass spectrometer.Bos taurushttps://www.ebi.ac.uk/metabolights/MTBLS14756Hongxing Zhang. Lanzhou Institute of Husbandry and Pharmaceutical Sciences of CAAS. hongxingzzhang@outlook.com.Raw data (.raw format) were imported into MS-DIAL software (version 4.9.221218). The data processing pipeline included peak extraction, alignment, filtering, and metabolite identification. Peaks that were not detected in more than 50% of the QC samples were filtered out. Missing values were imputed based on the software's Gap filling algorithm, followed by data normalization. Metabolite identification was performed against several databases: Personalbio Next-Generation Metabolomics Database (PSNGM), mzCloud (https://www.mzcloud.org/), LIPID MAPS (https://www.lipidmaps.org/), HMDB (https://hmdb.ca/), MoNA (https://mona.fiehnlab.ucdavis.edu/), NIST_2020_MSMS, and an AI-predicted MS/MS spectral library. The main parameters for database searching were set as follows: MS1 tolerance for identification: 0.01 Da; MS2 tolerance for identification: 0.05 Da; Smoothing level: 3; Minimum peak height: 10000; Minimum peak width: 5; Mass slice width: 0.05; Identification score cutoff: 70. Treatmenthongxingzzhang@outlook.comRumen contents were sampled from three Simmental crossbred cattle (525.7 ± 14.36 kg, mean ± SD) before morning feeding using a rumen tube. Immediately after collection, samples were strained through four layers of cheesecloth to remove large feed particles and debris. The filtered fluid was immediately placed on ice and transported to the laboratory.Metabolomicsrumen fermentationMetabolomicsuntargeted analysisThermo Scientific Vanquish Flex UHPLC Systemrumen fluildBos taurusThermo Scientific Q Exactive HFNitrogen utilizationuntargeted metabolite profilingrumen fermentationMetabolomicsuntargeted analysisThermo Scientific Vanquish Flex UHPLC Systemrumen fluildBos taurusThermo Scientific Q Exactive HFNitrogen utilizationuntargeted metabolite profilingMass spectrometry analysis was performed using a Thermo Orbitrap Exploris 120 mass spectrometer controlled by Xcalibur software (version 4.7, Thermo). Data acquisition was carried out in both positive and negative ion modes using a Data-Dependent Acquisition (DDA) strategy. The heated electrospray ionization (HESI) source parameters were as follows: spray voltage of 3.5 kV (positive) / -3.0 kV (negative), sheath gas flow rate of 40 arb, auxiliary gas flow rate of 10 arb, capillary temperature of 320°C, and auxiliary gas heater temperature of 300°C. For MS1 (Full Scan): Resolution was set to 60,000, scan range was 70–1000 m/z, AGC target was set to standard, and Max IT was 100 ms. For MS2 (dd-MS2): The top 4 most intense ions were selected for fragmentation. Dynamic exclusion time was set to 4 s. Resolution was 15,000; HCD collision energy was 30%; AGC target was standard; and Max IT was auto.falseEffects of Lubabegron Fumarate on Ruminal Fermentation and Microbial Community in a Rumen Simulation System (MS (MTBLS))Lubabegron fumarate (LBF), a novel β-adrenergic receptor modulator approved to mitigate these emissions, lacks a defined ruminal mode of action. This study aimed to characterise the effects of LBF on in vitro rumen fermentation, microbial ecology, and nitrogen metabolism.2026-06-122026-06-12MTBLS14756