MetaboLights

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identification was performed against the PerSonalbio Next-Generation Metabolomics Database (PSNGM), which comprises an in-house standard library, the mzCloud library (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 used for library searching were as follows: MS1 tolerance for identification: 0.01; MS2 tolerance for identification: 0.05; Smoothing level: 3; Minimum peak height: 10000; Minimum peak width: 5; Mass slice width: 0.05; Identification score cut-off: 70.MetaboLightsPublicLiquid Chromatography MS - negative - reverse-phaseLiquid Chromatography MS - positive - reverse-phaseThe liquid chromatography system was a **Waters ACQUITY UPLC** (Waters Corporation, Milford, MA, USA) equipped with an **ACQUITY UPLC HSS T3** column (100 Å, 1.8 μm, 2.1 mm × 100 mm, Waters). The column oven temperature was set at **40 °C**, and the autosampler temperature was maintained at **8 °C**. The flow rate was **0.4 mL/min**, and the injection volume was **2 μL**. Mobile phase A consisted of water containing 0.1% (v/v) formic acid, and mobile phase B consisted of acetonitrile containing 0.1% (v/v) formic acid. The same gradient elution program was used for both positive and negative ion modes: 0–1 min, 5% B; 1–4.7 min, linear gradient from 5% to 95% B; 4.7–6 min, hold at 95% B; 6–6.1 min, decrease to 5% B; and 6.1–8.5 min, hold at 5% B for column equilibration.Mechanisms of Iprovalicarb and Cycluron in Promoting Conjugative Transfer of Antibiotic Resistance Genes and Outer Membrane Vesicle-Mediated Dissemination.Duo KeaiPeking UniversityWatermass spectrometry assayWater samples: Immediately after collection, filter through a 0.22 um membrane filter to remove suspended particulates. Aliquot into clean glass or polypropylene bottles and store at -80 C until analysis. Soil samples: After collection, remove plant debris and stones, then mix thoroughly. Fecal samples: Immediately after collection, aliquot and pre-cool at -80 C overnight. Pooled quality control (QC) samples are prepared by mixing equal aliquots of each test sample. They are interspersed throughout the analytical sequence to assess instrument stability and method repeatability, and to enable data correction and normalization.Water sampleFace sampleSoil sampleQC samplehttps://www.ebi.ac.uk/metabolights/MTBLS15288Shaqiu Zhang. Sichuan Agricultural University. shaqiu86@hotmail.com.Yan Fan. Sichuan Agricultural University. 2403860750@qq.com.The acquired raw data (.raw format) were imported into MS-DIAL software (version 4.9.221218) for peak picking, alignment, filtering, and metabolite identification. Peaks detected in less than 50% of the quality control (QC) samples were removed. Missing values for the remaining peaks were filled using the software's gap-filling algorithm, and the data were then normalized.Groupkeaiduoduo998@126.comFecal, soil, and water samples were collected from two waterfowl farms located in Gangcun (M2) and Fancun (F4), Xinyang City, Henan Province on 2025/5/1. Each water sample was 1 L, each soil sample was 1 kg, and each fecal sample was 10 g. All samples were immediately preserved in dry ice, transported to the laboratory, and stored at 80°C.MetabolomicsWatera soilWater sampleMetabolomicsFace samplemanureuntargeted analysisThermo Scientific Vanquish Flex UHPLC SystemThermo Scientific Orbitrap Exploris 120Soil samplepesticide residuesQC sampleWatera soilWater sampleMetabolomicsFace samplemanureuntargeted analysisThermo Scientific Vanquish Flex UHPLC SystemThermo Scientific Orbitrap Exploris 120Soil samplepesticide residuesQC sampleThe Thermo Orbitrap Exploris 120 mass spectrometer was operated under the control of Xcalibur software (version 4.7, Thermo Fisher Scientific) for data-dependent acquisition (DDA) in both positive and negative ion modes, respectively. The heated electrospray ionization (HESI) source was used with spray voltages of +3.5 kV and -3.0 kV for positive and negative modes, respectively; sheath gas at 40 arbitrary units (arb), auxiliary gas at 10 arb, capillary temperature at 320 C, and auxiliary gas heater temperature at 300 C. Full MS scans were acquired at a resolution of 60,000 (at m/z 200) over a mass range of 70-1000 m/z, with the AGC target set to 'Standard' and the maximum injection time (Max IT) set to 100 ms. The top 4 most intense precursor ions were selected for MS/MS fragmentation with a dynamic exclusion time of 4 s. MS/MS spectra were acquired at a resolution of 15,000, using a normalized HCD collision energy of 30%. The AGC target was set to 'Standard' and the Max IT was set to 'Auto'.Phenol sulfateGlucosan3,3-Dimethylglutaric acid3-Hydroxysuberic acidFormylanthranilic acidCinnamoyl glycine2-Hydroxyhippuric acidDeoxyinosinePhloroacetophenone4-hydroxy-crotonic acidbeta-hydroxylauric acidN-Acetylvaline2,3-Dihydroxy-2-methylbutanoic acidHEPPSMCPACinnamamideparacetamol sulfatePhenylglyoxylic acidBiotinMethanesulfonic acidScopoletin3-AMINO-5-HYDROXYBENZOIC ACIDPhenol5-Methoxypsoralen3-Hydroxy-3-methylglutarateSyringic acid5-oxo-pentanoic acidAcexamic acidCalystegine A72-Oxoglutaric acidAngelic acid2-Naphthalenesulfonic acid1-(2-Hydroxyphenyl)EthanoneBuntansinEthyl sulfateGentisic acidGlutaric acidGlycolic acid2,6-DIHYDROXYBENZOIC ACIDdihydroxy acetoneL-TryptophanMevalonolactoneShikimateformylmethioninePhenylacetylglycinePenciclovirN2-Succinyl-L-glutamic acid 5-semialdehyde2-Methylglutaric acid7-Methylsulfinylheptyl isothiocyanateURIC ACIDDL-2-hydroxy valeric acidPantothenatealpha-hydroxy-isobutyric acidfudosteinegamma-Glu-GluAnhydroglycinolisocitric acid1,7-Dimethyluric acid2-Propylglutaric acidAcetolAla-IleN-Acetyl-L-methionineRibothymidineLeu-ValDiflunisalXanthurenic acidGinkgotoxinXanthotoxol()-Gallocatechin gallateSaccharinDecanedioic acid2-Hydroxyphenylalanine5-keto-n-caproic acid3,4-Dihydroxyphenylpropionic acidIndoleacrylic acidL-Ascorbic acid 2-sulfate3-hydroxy-dodecanedioic acid1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acidPhthalic acidBrassylic acidSuccinic AcidLycoperdic acid(3R)-3-Hydroxydodecanoic acidCyanuric acidPicolinoylglycineSulfosalicylic Acid4-HydroxyquinolineOxalic acid3-Sulfobenzoic acidN-Acetyl-tryptophanUridineAdipic acid2,4-Dinitrophenol2-Amino-4-chloro-3-hydroxybenzoic acidGluconolactoneTrimellitic anhydride3-oxovaleric acid2-(4'-Methylthio)butylmalic acidDanshensup-nitrobenzoateglycerol 2-phosphateN-ACETYL-PHENYLALANINENigerloxin2-hydroxy-2-methyl-butyric acidHamamelitanninGLYCERIC ACIDQuinolinic acidTRICARBALLYLIC ACIDXANTHINEL-Glutamic acid(E)-Ethyl caffeate1,2-Dichloroethanen-Hexyl-beta-D-glucopyranosideOxolane-2,5-DioneN-Acetyl-L-glutamic acidPyruvate(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid8-amino-7-oxononanoic acid3-Methylglutaconic acidFuraneolp-CresylsulfateGlu-alaHEPESRibose-1-phosphateLactupicrin3-Hydroxybutyric acid6-Phospho-D-gluconateBenzoic acidPhenylpyruvic acid3-Hydroxycinnamic acidL-Rhamnose3,4-Dihydroxy-L-phenylalanineGuanidinoethyl SulfonateTetradecanedioic acidTraumatic acidINDOXYL SULFATEActinidineBETA-N-ACETYLGLUCOSAMINEEglumetad2-HYDROXYHEXANEDIOIC ACIDN-Acetyl-L-tyrosine3-hydroxybenzoic acidMuconic acidPhosphoric acidQUINIC ACID2-METHYLHIPPURIC ACIDMyrmicacin2-Isopropylmalic acidO-glutaroyl-L-carnitine2-Ketobutyric acidcarglumic acidVinbarbitalN-Acetylanthranilic acidSorbic acid2-hydroxyhexanoic acidRibonolactoneAcesulfame3-isopropylmalic acid4-Hydroxymandelic acidHomovanillic acid sulfate4-(Butoxymethyl)phenolN-lauroyl glycineDamnacanthalSuberic acidCoenzyme M(-)-3-dehydroshikimic acid4-Ethylbenzoic acidN-Acetylornithine2-(3'-Methylthio)propylmalic acidN-Acetyl-L-glutamine3-Methoxy-4-Hydroxyphenylglycol SulfatePrephenate4-Hydroxy-3-methylbenzoic acid3-Hydroxyoctanoic acidHydroxyphenylacetylglycineGabaculin3-HydroxypyruvateL-Pyroglutamic acidPhenothiazineSalicylic acidDodecanedioic acidD-Mannoheptulose2-Hydroxyoctanoic acidEthyl formateMethyl sulfatethreonic acidPimelic acidCitric acidDiacetyl5-(Hydroxymethyl)furoic acidINDOLELACTIC ACIDMETHYLSUCCINIC ACIDm-hydroxy-Hydrocinnamic acid2-hydroxy-decanedioic acidThymidineAmrinoneSuccinylbenzoateItaconic acidN-Tigloylglycine2'-DeoxyuridineN-MethylhydantoinLeucylalanine3-hexenedioic acid8-Hydroxy-5-Methoxy PsoralenJasmonic acidGluconic acid4-Acetamidobutanoic acidVanillin-4-sulfate1-Pyrroline-2-carboxylic acid2-Hydroxy-3-methylbutyric acidChitinDigalacturonic acidUndecanedioic acid2-Hydroxy-3-methylpentanoic acidN-Acetyl-L-aspartic acidLeucic acidalpha-ketoadipic acid(-)-Chorismic acidMonobutyl phthalateP-Anisic acidGadusolThiodiglycolic acid(R)-3-Hydroxy myristic aciddiethyl tartrateMaleic Acid1,5-Anhydrosorbitol3-oxo-dodecanoic acidGlyoxylic acidCitramalic acid10-Hydroxydecanoic acidAzelaic acidRibose2-methyltetrahydrofuranL-2-Hydroxyglutaric acid3-oxo-tetradecanoic acid2-Hydroxymyristic acidN-Acetyl-L-leucinePantoic acidErinapyrone C2,5-Furandicarboxylic acidMethylglyoxal2-Hydroxy-4-oxopentanoic acidMukoline13-Oxo-9,11-tridecadienoic acidDaidzeinLactic acid6-HYDROXYNICOTINATEAPMfalseMechanisms of Iprovalicarb and Cycluron in Promoting Conjugative Transfer of Antibiotic Resistance Genes and Outer Membrane Vesicle-Mediated DisseminationDetect pesticide residues in water, manure, and soil from waterfowl 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