MetaboLights

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identification was performed by matching the accurate mass, retention time, and MS/MS fragmentation spectra against public and in-house databases. The primary reference databases included HMDB, LIPID MAPS, mzCloud, and the in-house PSNGM database. Spectral matching was conducted using MS-DIAL software with a mass tolerance of 0.01 Da for MS1 and 0.05 Da for MS/MS. Metabolite annotations were assigned based on the Metabolomics Standards Initiative (MSI) confidence levels, prioritizing Level 2 (putatively annotated compounds) based on spectral library matches.MetaboLightsPublicLiquid Chromatography MS - positive - acquity-uplc-hss-t3Liquid Chromatography MS - negative - acquity-uplc-hss-t3Chromatographic separation was performed on a Thermo Vanquish Flex UHPLC system equipped with an ACQUITY UPLC HSS T3 column (1.8 µm, 2.1 mm × 100 mm, Waters). The column temperature was maintained at 40°C, and the autosampler temperature was 8°C. The flow rate was 0.4 mL/min, and the injection volume was 2 μL. The mobile phase consisted of (A) 0.1% formic acid in water and (B) acetonitrile with 0.1% formic acid. The gradient elution program was as follows: 0-1 min, 5% B; 1-4.7 min, 5% to 95% B; 4.7-6 min, 95% B; 6-6.1 min, 95% to 5% B; 6.1-8.5 min, 5% B.Multi-omics insights into the effects of Citrus reticulata-derived Bacillus cereus C3X-5 on the fermentation quality of cigar tobacco leaves.Zhang YanhuiBaima Future Food Research Instituteleafmass spectrometry assaySample Preparation:Metabolites were extracted from 40 mg of ground plant samples (or 10 mg of dried powder) using 300 μL of pre-cooled methanol:acetonitrile:water (2:2:1, v/v/v) containing 5 ppm L-2-chlorophenylalanine as an internal standard. The mixture was homogenized using a high-throughput tissue grinder (55 Hz, 60 s, repeated once), followed by ultrasonication for 10 minutes and incubation at -20°C for 30 minutes. After centrifugation at 12,000 rpm for 10 minutes at 4°C, the supernatant was filtered through a 0.22 μm membrane for LC-MS analysis.Control Samples:1.Quality Control (QC) Samples: A pooled QC sample was prepared by mixing 10-20 μL of the supernatant from each sample. QC samples were injected every 6-12 experimental samples to monitor instrument stability and data quality.2.Internal Standard: L-2-chlorophenylalanine was used as an internal standard.Nicotiana tabacumhttps://www.ebi.ac.uk/metabolights/MTBLS15119Zhang Yanhui. Baima Future Food Research Institute. zyh2731514800@163.com.Raw data files were first converted to the open mzML format using ProteoWizard msConvert software. Subsequent data processing, including chromatographic peak detection, peak alignment, retention time correction, and peak area integration, was performed using the XCMS R package. Metabolite identification was achieved by matching the accurate mass and MS/MS fragmentation spectra against public databases, such as HMDB, LIPID MAPS, and mzCloud. Finally, the resulting data matrix was normalized and subjected to multivariate statistical analysis (PCA and PLS-DA) using the ropls package in R.Treatmentzyh2731514800@163.comMetabolites were extracted from plant samples using a pre-cooled solvent mixture of methanol, acetonitrile, and water (2:2:1, v/v/v). The extract was homogenized, sonicated, and centrifuged. The supernatant was collected for LC-MS analysis.Chromatographic separation was performed on an ACQUITY UPLC HSS T3 column (1.8 µm, 2.1 mm × 100 mm) using a Thermo Vanquish Flex system. The mobile phase consisted of 0.1% formic acid in water (A) and acetonitrile with 0.1% formic acid (B).Mass spectrometry was conducted on a Thermo Orbitrap Exploris 120 mass spectrometer equipped with a heated electrospray ionization (HESI) source. Data were acquired in both positive and negative ion modes using Data-Dependent Acquisition (DDA). The full scan range was set at m/z 70-1000 with a resolution of 60,000. The top 4 precursor ions were selected for fragmentation (HCD, 30% collision energy) with a resolution of 15,000.Raw data were processed using MS-DIAL software for peak picking, alignment, and metabolite identification against the PSNGM, mzCloud, LIPID MAPS, HMDB, and MoNA databases.MetabolomicsProteoWizard msconvertMetabolomicsThermo Orbitrap Exploris 120Centro de Espectrometria de Massauntargeted analysisexperimental blankNicotiana tabacumleafuntargeted metabolite profilingProteoWizard msconvertMetabolomicsThermo Orbitrap Exploris 120Centro de Espectrometria de Massauntargeted analysisexperimental blankNicotiana tabacumleafuntargeted metabolite profilingMass spectrometry analysis was performed using a Thermo Orbitrap Exploris 120 mass spectrometer (Thermo Fisher Scientific). A heated electrospray ionization (HESI) source was utilized for ionization. Data were acquired in both positive and negative ion modes using Data-Dependent Acquisition (DDA). The full scan m/z range was set to 70–1000 with a resolution of 60,000. The top 4 precursor ions were selected for MS/MS fragmentation using Higher-Energy Collisional Dissociation (HCD) at 30% collision energy, with an MS/MS resolution of 15,000. The ion source parameters were set as follows: spray voltage of 3.5 kV, capillary temperature of 320°C, heater temperature of 300°C, sheath gas flow of 40 arbitrary units, auxiliary gas flow of 15 arbitrary units, and sweep gas flow of 1 arbitrary unit. octopamine5-Amino-6-ribitylamino uracil10-GINGEROLPrimaquine(-)-beta-Caryophyllene epoxideAnatabineDocosahexaenoic acidMetyrosineGeranylacetoneMeglybutyrolactoneQuinolineAzoxystrobinalpha-Linolenoyl ethanolamideL-HistidineHomoeriodictyolAMINOADIPATEAlpha-Eleostearic acidL-ProlineMexacarbateN,N-dimethylarginineTriamterenePirimiphos methylIAN(-)-PolygodialHesperidin3-FormylindoleRIBOFLAVINIsoprenalineDicyclohexylamineMedrysoneRicinoleic acidparthenolideFraxidinImidazole-4-acetatePilocarpine11-KETOETIOCHOLANOLONECyclo-DOPA4-AMINOBUTANOATEAlpha-Cyperone7,8-Diaminononanoic acidMPMCEtiocholanoloneL-(+)-LeucineNictoflorinOMEGA-HYDROXYDODECANOATESecurinineNeomycin BCordycepinMethylene ChlorideTenuazonic acidButopyronoxylCholine(8S)-8-Amino-7-oxononanoic acid3-HPAThiabendazoleN-METHYLGLUTAMATEEnniatin BIndolelactic acidAnatallinedifenzoquatruscogeninDiphenylamineCrotonoside(+/-)-1-phenylethanolPropamocarbNitrosonornicotineAnilineMesteroloneMetalaxylMETHYLTHIOADENOSINE3-Indoleacetamide4-oxo-4-(3-pyridyl)butanoic acidNortriptylineMonofluoroacetic acidbiotinProstaglandin D1alpha-IononeFlabellidineCytidineMethoxetamine2-methylbutanenitrileStanozololAbacavirSarsasapogeninTrimethylamine N-oxidePhenylethylamineButylateBenzamide(+)-Ophiobolin ADETHIOBIOTIN1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dionePyraclostrobinL-Glutamic acidEmpenthrinIndolmycinThyminepiperidineRutinDihydro-beta-ErythroidineCalpeptinN.omega.-methyltryptaminePirimiphos-ethylL-Tyrosine(+)-SelfotelMaltolCalystegin A36-HYDROXYNICOTINATEFomepizolefalseMulti-omics insights into the effects of Citrus reticulata-derived Bacillus cereus C3X-5 on the fermentation quality of cigar tobacco leavesThis study investigates the potential of Bacillus cereus C3X-5, a strain isolated from Citri Reticulatae Pericarpium (CRP), as a bio-enhancer for improving cigar tobacco leaves (CTL) fermentation quality. By integrating physicochemical analysis, metagenomics, and untargeted metabolomics, we systematically evaluated the strain's impact. The results demonstrate that C3X-5 inoculation significantly elevated amylase and protease activities, directed microbial community succession by enriching beneficial genera like Aspergillus, and optimized the metabolic profile. This dual strategy promoted the accumulation of desirable aroma compounds (e.g., pyrazines and ketones) while suppressing green off-notes, thereby enhancing the overall sensory quality of the fermented tobacco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