MetaboLights

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ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14112/m_MTBLS14112_LC-MS_negative_reverse-phase_metabolite_profiling_v2_maf.tsvftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14112/m_MTBLS14112_LC-MS_positive_reverse-phase_metabolite_profiling_v2_maf.tsvftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14112/a_MTBLS14112_LC-MS_negative_reverse-phase_metabolite_profiling.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14112/s_MTBLS14112.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14112/a_MTBLS14112_LC-MS_positive_reverse-phase_metabolite_profiling.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14112/i_Investigation.txtprimaryOK200ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14112Metabolite identification was performed by matching accurate mass-to-charge ratio (m/z), retention time, and MS/MS fragmentation spectra against an in-house database, public databases, and predictive libraries, with a combined score ≥0.5. Isotopes and adducts were annotated, and the final dataset was merged across positive and negative ion modes (retaining the highest confidence annotation and lowest CV value) for downstream statistical analysis.MetaboLightsPublicLiquid Chromatography MS - negative - reverse-phaseLiquid Chromatography MS - positive - reverse-phaseChromatographic separation was performed on a Thermo Scientific Vanquish UHPLC system equipped with a Vanquish autosampler, using a Waters ACQUITY Premier HSS T3 analytical column (1.8 μm, 2.1 mm × 100 mm) protected by a matching guard column. The column temperature was maintained at 40 °C, with a flow rate of 0.4 mL/min and injection volume of 3 μL. A gradient elution program was applied using 0.1% formic acid in water (mobile phase A) and 0.1% formic acid in acetonitrile (mobile phase B), optimized for non-targeted metabolomic profiling of rat esophageal tissue.Shunwei Jiangni Decoction Ameliorates Reflux Esophagitis by Modulating the Esophageal Microbiota-Metabolite-Inflammation-Barrier Axis and Inhibiting TLR4/NF-κB Pathways.Shanxi University of Chinese Medicinetianling zhangEsophageal tissuemass spectrometry assayFrozen esophageal tissue samples were thawed on ice, then minced and homogenized. A 20 mg (±1 mg) aliquot was extracted with 400 μL of 70% methanol (containing internal standards) using bead milling (30 Hz, 20 s), followed by vortexing and centrifugation steps. The final supernatant was filtered and prepared for UHPLC-MS analysis.Rattus?norvegicushttps://www.ebi.ac.uk/metabolights/MTBLS14112Tianling Zhang. Shanxi University of Traditional Chinese Medicine. No. 121,University Street,College Campus,Shanxi Province,China. zhangtianling@sxtcm.edu.cn.Raw LC-MS data were converted to mzML format using ProteoWizard, then processed with XCMS for peak detection, alignment, and retention time correction. Missing values were filtered and imputed (KNN for <50% blank values, 1/5 minimum for >50% blank values), and peak areas were corrected using SVR. QC samples were used to monitor data stability, with only features showing CV <0.3 in QC samples retained.Treatmenttianlingzhang0723@gmail.comOrganism: Rattus norvegicus (SD rat)Sample type: Esophageal tissueGroups: Control, Mod, SWJN_L, SWJN_H, Quality Control (QC)MetabolomicsGastroesophageal Refluxuntargeted metabolite profilingEsophageal TissueGastroesophageal Refluxuntargeted metabolite profilingEsophageal TissueMass spectrometric detection was carried out using a Thermo Scientific Q Exactive HF-X Orbitrap mass spectrometer coupled to the Vanquish UHPLC system, equipped with an Electrospray Ionization (ESI) source operating in both positive and negative ion modes. The quadrupole-Orbitrap hybrid mass analyzer was set to scan over an m/z range of 70–1000 Da for both full MS and data-dependent MS2 acquisition, with optimized resolution and collision energy settings to ensure high-resolution accurate mass measurement and comprehensive metabolite fragmentation analysis.[(Iminiomethyl)amino]acetateTridihexethyl(¡À)-2-(2-Methylpropyl)thiazolidinePyrocatechol2',3'-Cyclic UMPTG(10:0_10:0_10:0)5-(12-Nonadecenyl)resorcinolEctoineCytidine-5'-monophosphatePG(16:1_16:1)NolatrexedLunarineAltretamine4-(Butylamino)benzoic acid5,6-Dihydroxyindole-2-carboxylic acid1,2-Dilinoleoyl-SN-glycero-3-phosphocholineBifenazate1-Stearoyl-2-linoleoyl-sn-glycerolNipecotic acidThymoquinone2-Methylpropanal O-methyloximeCitrulline1,5-Naphthalenediamine3-Methoxybenzyl alcoholD1-propenyl sulfideThioanisoleCervonyl carnitineN-(6-Aminohexyl)-1-Naphthalenesulfonamide4-Oxo-2-nonenalGln-ArgMethyl dihydrogen phosphate1-MethylpyrroleTanabalinN-trans-feruloyl-4'-O-methyldopamine4-HydroxybenzaldehydebetSitosterol2-[N-Cyclohexylamino]ethane sulfonic acid3,6,9,12,15,18,21-Heptaoxatricosane-1,23-diolLPC(15:0_0:0)BenzenediazoniumAsn-IleProstaglandin E2(-)-Tylocrebrine1-(1Z-octadecenyl)-sn-glycero-3-phosphocholineOxprenololNagabaHydroxypropanedioic acidJasmonePC(P-18:0_18:0)AlpinineMevalonic acidLPE(18:2_0:0)2-HexylbenzothiazoleHexane4-Nitrosobiphenyl4-MethylcatecholPhenylalanylserine4,6-Dihydroxy-2-mercaptopyrimidine2-Chloro-1-propanol7-BenzylidenenaltrexoneArachidonoyl LPA6-MethylmercaptopurineClavamycin DHexadecylamineProline betainePA(8:0_12:0)OleamidePro-GlyPantothenic acidColfosceril palmitate6-BenzylaminopurineLPC(20:1_0:0)TetraethylammoniumErucic acidcis-1,2-Dihydro-3-ethylcatecholXanthurenic acidAcetylfentanylIndoleacetaldehydeLactobacillic acidAmitrole(2R)-2-azaniumyl-3-(methylsulfanyl)propanoateSuccinyladenosinePhenylephrineAcetoacetic acidDamascenonePhe-GlyCarnitine C18:2Phe-GluAcrovestone(2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acidBetaine aldehyde hydrate2,4,5-TrimethyloxazoleAcetylpyruvic acidLeucylvaline2-dehydro-3-deoxy-L-rhamnonic acidBenzyl alcohol4-Methoxybenzaldehyde4-Chloro-o-phenylenediaminePE-NMe2(18:2_18:2)13,14-Dihydro-15-keto-PGE2PS(16:1_15:0)PyridineDiethyl carbonate4-Hydroxyquinoline2-(((R)-2,3-Dihydroxypropyl)phosphoryloxy)-N,N,N-trimethylethanaminiumNoroxyhydrastinineCalcium l-aspartate(S)-2-Propylpiperidine¦Ä-Valerolactam1,3-Benzenediol2-(Octylthio)ethanolButenafine hydrochlorideFuranRHODANINE2,3-DihydroxyindoleLPE(P-16:0)4-MethylbenzaldehydeBenzamide5'-Deoxy-5'-methylthioadenosineAvocadyneMG(0:0_16:0_0:0)AcroleinGln-AspPenicilloic acid3-MethyloxindoleMaculosine2-Acetyl-5-methylpyridine2-Methyl-3-(methylthio)pyrazine13-OxoODE13,14-Dihydro-15-keto-pgd2AdenosineAdenosine monophosphate9-OxoODEAllopurinolAschantinTerbufosIndolepyruvatePro-Ile2-Hydroxycinnamic acidCathinone1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamideButabarbitalMethylacetoacetic acidBenzeneMethyleugenol3-Hydroxy-1-(4-hydroxyphenyl)-1-propanoneDichloroacetic acid2-amino-3-(1H-pyrazol-1-yl)propanoic acidThiodiglycol1,2,3,4-Tetrahydro-betcarboline-3-carboxylic acidTrp-GluPE(19:1_0:0)5-MethylcytosineStearidonic acid1-Stearoyl-2-docosahexanoyl-sn-glycero-3-phosphocholineSuccinaldehyde1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserineChinomethionatN-MethylpyridiniumPhenforminErythritol1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholineAnhydrolycorinonePC(P-18:0_16:0)Glycidyl oleatePhytanic acid(8S,8'S)-Secoisolariciresinol 9-xylosideCarnitine C3:0Glyceryl monostearateMG(18:1_0:0_0:0)QuinonePE-NMe2(20:2_15:0)N-UndecanoylglycineChloropentafluoroethaneS-methylmethionineValeric acidHis-SerAcetaminophenPentanenitrileHeptaminolx3-Methyl-3-cyclohexen-1-olTyrosylleucinePyruvatoxime1-Oleoyl-2-myristoyl-sn-glycero-3-phosphocholinePhenylacetaldehydeGeranyl acetateDisoxarilMethoxypyrazine2-Methyl-1-propenethiol2-O-Methylcytosine(4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-oneOctadecylamine4-Acetyl-3-methylpyridineFluorobenzeneGlu-Leu-Arg10,11-Dihydro-12R-hydroxy-leukotriene E42-(1-methyl-1H-imidazol-5-yl)acetic acidNitrobenzene3-methoxybenzene-1,2-diol3-Methylcyclohexanethiol¦Â-Alanine1-(2-Furanyl)-2-propanoneCalcium oxalate1-Eicosanoyl-sn-glycero-3-phosphocholine1-(9Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamineDocosanamide2-UndecanoneN'-HydroxybenzenecarboximidamideLPE(14:0_0:0)N-(2-hydroxyethyl)icosanamideBenzeneacetonitrile4-HydroxymethamphetamineCarbamodithioic acidPipecolic acid4-(2-Aminoethyl)benzenesulfonyl fluorideBenzophenoneBrunfelsamidineSimetrynVignatic acid A[(2Z)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoateCarnitine C5:14,5,6,7-Tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acidFlavin adenine dinucleotide9,12-Octadecadiynoic AcidTretinoinDecahydro-2-naphthoic acid2-(1H-Imidazol-1-Yl)Acetic AcidTetrahydrothiophene-2-carboxylic acidCinnamyl alcohol4-Mercapto-2-butanol2-AmmonioethanesulfinateCarnitine2-Methyl-1-pyrrolineAla-TyrTaurochenodeoxycholic acidProstaglandin I2Metazachlor5-MethoxyindoleacetateMuscimolL-Prolyl-L-methionineTetrahydro-2-methyl-3-thiophenethiolCinitapride[(3R)-3,7-dimethyloct1,6-dien-3-yl] formateMethyl (methylthio)acetateDehydrochorismic acidPC(18:0_18:2)CyclopentanethiolNabiloneMenthol4-CarboxypyrazoleFluorouracilEthanethioic acid2-Thiopheneacetonitrile(1S,2R)-5,7,8-trimethoxy-2,3-dimethyl-1-(2,4,5-trimethoxyphenyl)-1,2-dihydronaphthaleneAdenosine-5'-triphosphate4-Hydroxybenzyl alcoholArginyl-Histidine2,8-Dihydroxyquinoline-betD-glucuronideDiethyl maleate1,4-Dithiane-2,5-diolMycaminosyltylonolidePC(18:1_18:2)Benzyl glycinate4-(betD-ribofuranosyl)aminobenzene 5'-phosphaten,n,n-TrimethylethenaminiumMesalazineLPC(20:3_0:0)Avenoleic acidMucronine B2-Furancarboxaldehyde2-Hydroxy-4-(methylthio)butyric acidMaleic hydrazideN-Palmitoylglycine1-Propenyl propyl disulfideAmastatin1-NaphtholgammButyrolactoneIsoleucylprolineDamascenineProcymidonePirbuterolCarnitine C12:0gammGlutamylcysteine2,6-Dimethyl-naphtaleneTrimethobenzamideIndole 3-EthanolPA(24:1_18:1)PE-NMe2(20:0_18:3)VerruculogenTrigonellinePyridoxalAnhalonidineN-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteineDocosatrienoic acid1,1,6-TrimethyltetralinN-(1-Deoxy-1-fructosyl)isoleucineGlycerol5-Oxo-deltbilirubinleukotriene C4Hematoporphyrin1-Monoricinoleoyl-sn-glycerolRibonic acidDeoxyuridine-5'-diphosphateGuanosine-5'-monophosphate7-MethylguanosineAngelic acidGlycerophospho-N-Oleoyl EthanolamineAminoethoxyacetic acid4-MethoxyanilineDN-acetylchitobiose2-Propylsuccinic acidTG(12:0_12:0_12:0)FenfluramineL-PalmitoylcarnitinePE-NMe2(14:1_18:2)1-Phenyl-1-propanoneDiammonium ethylenebis(dithiocarbamate)Butoxyacetic acid2-Aminobutyric acidFlumetoverOctopamineCarnitine C6:1Carnitine C6:04-Trimethylammoniobutanoate2-Amino-1-phenylethanolCurcumolFFA(12:1)DopamineC24:1 SphingomyelinNifedipineTestosterone2-Hydroxy-6-Aminopurine2-Ethyl-3-methylpyrazine, 9CIn-OleoylethanolamineAsn-TrpL-Cysteinesulfinic acidUracil2-Aminobenzamide3-Oxo-octanoic acid (2-oxo-tetrahydro-furan-3-YL)-amideN-oleoylglycineVidarabine2,4-Hexadienoic acidCinnamaldehydeCrotonic acidbetFunaltrexamine1-Palmitoyl-2-oleoyl-sn-glycerolDiflunisal3-PhenylpropanalEthyl 3-(furfurylthio)propionateCytosineLPC(0:0_22:4)Isobutyronitrile2-Picoline5-Chloro-2-hydroxy-p-benzoquinoneTyr-AspTriton X-100Dihydro-4-mercapto-3(2H)-furanoneAminoguanidine2-HexenalIsothipendyl4-Acetamido-2-amino-6-nitrotolueneMafenide4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone12-Hydroxy-12-octadecanoylcarnitine12-Ketolithocholic acidLysylprolinePolypropylene glycol (m w 1,200-3,000)prostaglandin D2deltHexanolactoneEujambolinMG(16:1_0:0_0:0)N-lactoyl-Tryptophan1,4-Dimethyl-7-ethylazulene(4E,9E)-9-(chloromethylidene)-N-[(E)-3-methoxy-5-[(2S)-2-methyl-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6-methyltetradec4,13-dienamidebicyclo-PGE2Carnitine C8:11,6-Dimethoxypyrene3-Hydroxypicolinic acidbetCarboline5,9:6,9-Diepoxy-3-megastigmene2-Propanoylthiazole1-Cyano-2-hydroxy-3-butene4-(Methylsulfanyl)butan-2-olApigenin 7-glucuronide1-PhenylethanolEthephon4-Methylpent-2-enal1-(1H-imidazo[4,5-c]pyridin-4-yl)ethanoneIsoleucineUndecylenic acidphenylalanine6-Methyl-5-hepten-2-one1,2,4-BenzenetriolPE-NMe2(22:0_15:0)LPE(18:0_0:0)Pro-TrpTerpendole EDeethylatrazine3-Methylbenzyl alcoholDihydroxyacetone phosphateMonoethyl malonic acid1-(Ammoniomethyl)cycloheaxaneacetate2-Methylbenzyl alcoholEthylbenzene16-Hydroxyhexadecanoic acid2-Hydroxy-3-phosphonooxybut-3-enoic acidVoriconazoleCarnitine C16:23,5-Dihydroxybenzoic acidCarnitine C16:1Ser-PheImidazo[1,2-b]pyridazineAminoparathionTyramineAcetylisoniazid1-(9Z-hexadecenoyl)-2-hexadecanoyl-glycero-3-phospho-(1'-sn-glycerol)Methyl (+)-7-isojasmonateDeanol(2S)-2-ammonio-3-[(carbamoylamino)oxy]propanoateFosfocreatinineDihydrojasmoneDilaurylphosphatidylcholinePC(P-18:0_20:4)3-Hexenedioic acid2,4,4,7-Tetramethylno,8-dien-3-one oximeNorfenefrineErgothioneineAla-SerTripropylamine3-Methylglutaric acidMonoglyceride citrate1-Hexadecyl-2-octadecanoyl-sn-glycero-3-phosphocholineAminooxyacetic acidThr-Leu2,5-Dimethyl-3(2H)-furanoneSuccinic acid semialdehydeKynureninePC(P-18:1_20:0)Arg-Leu4-Hydroxy-4-methyltetrahydro-2H-pyran-2-oneFlurprimidolAlanineN-AcetylputrescineTryptophan6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazoleHis-LeuCholinePhenylmethanethiol2,3-DihydrobenzofuranPro-TyrNicotinic acidN-CarbamoylsarcosineCarnitine C14:0His-Cys4-Amino-3-hydroxybutyrate2-Ethyl-4-hydroxy-5-methyl-3(2H)-furanoneCarnitine C14:2Carnitine C14:11-Methyl-3-(2-methyl-2-propenyl)-cyclopentanePov-pco-Tyrosine3-HydroxypalmitoylcarnitinePhosphorylcholine3-MethylindoleGlycyl-L-leucineD-fructofuranosePro-Asn1-MethylpyrroliniumPhenobarbitalTimosaponin BiiCer(d18:1_24:1)Irbesartan2-Hydroxy-2-methylbutyric acidSer-Leu(2E,6Z,8E,10Z)-N-(2-hydroxy-2-methylpropyl)dodec2,6,8,10-tetraenamideS-Methyl benzenecarbothioateL-Methionine sulfoximine4'-Methylacetophenone2'-DeoxyadenosineGln-PheL-NameDiazodiphenoquinonePhthalic anhydrideLPC(O-18:0_0:0)3,4-Dihydroxyhydrocinnamic acidLeucineFosfomycinDihydrokavainLeu-Ser1-Octadecyl-2-acetyl-sn-glycero-3-phosphocholine(E)-3-(4-sulfooxyphenyl)prop-2-enoic acidLPC(0:0_20:4)Epsilon-caprolactamp-Aminobenzoic acid(2S,3S)-2-amino-3-phenylbutanoic acidPiperidineChlorphentermine,,-Trimethyl-L-lysinePE-NMe2(15:0_22:2)AminopentolArecaidineAllyl methyl sulfone2-(3-(1-(((4E,10E)-2,9-Dioxo-12-isopropyl-1,8-diazacyclododecane-4,10-diene-3-yl)carbamoyl)-2-methylpropyl)ureido)-3-methylbutyric acidTrp-AspXylitol7-Amino-4-methylcoumarinPregnanetriol2-Aminoacetophenone5-MethoxytryptopholPropiomazineEnantio-PAF C-16Thr-PheFluoroacetic acidL-OctanoylcarnitineRiboflavin3,3-Dimethylglutaric acidIle-Lys(S1)-Methoxy-3-heptanethiol2-Hydroxy-2-methylbutanenitrileConiferyl alcoholCoumarinic acidLimonene oxideQuinolinePC£¨18:0_20:4£©2-Methylbenzoic acid,-DimethyladenosineChlorobenzeneReboxetineLys-ValPE-NMe2(22:1_14:0)Anileridine1,2-Didecanoyl-sn-glycero-3-phosphocholinePhenol1-Methyl-4-nitroimidazole3-(6-Amino-9h-purin-9-yl)propanoic acid2-((3-Aminopropyl)amino)ethanethiol(9Z,11E,13S,15Z)-13-Hydroxyoctadec9,11,15-trienoic acidThiazole3,6-Dimethoxy-19-norpregn1,3,5,7,9-pentaen-20-one25-Methyl-21-tritriacontene-1,9,11-triolTetramethylammoniumN-Phenylleucinem-Chlorobenzoic acid1,2,4-Tris(methylene)cyclohexaneButyrylcarnitineCerivastatinUreidopropionic acid3-Ethylphenol2-Hydroxyquinoline1-Palmitoleoyl-3-vaccenoyl-sn-glycerol2'-O-Methyladenosine2-Propylphenol1-(9Z-octadecenyl)-sn-glycero-3-phosphocholine4-PropylphenolN-Acetyl-L-glutamate 5-semialdehydeMiglitolMG(21:0_0:0_0:0)MethylcysteineDioleoylphosphatidylcholineLPC(16:1_0:0)ButopyronoxylFarnesolMycophenolate mofetilTetramethylammonium chloride1D-myo-Inositol 3,4-bisphosphateLPC(18:3_0:0)PE-NMe(24:1_16:1)N-Acetyl-L-methionineOctafluorocyclobutane4-IsopropylphenylacetaldehydeCartapCytochalasin BMetominostrobinButane1-Pentadecanoyl-glycero-3-phosphoethanolamine2-Amino-3-prop-2-enylsulfinylpropanoic acidPiracetamPhenkaptonC22 SphingomyelinHypotaurocyaminePotassium acetateIfosfamide2-BromophenolS-Phenylmercapturic acid(-)-SalsolineHomocitric acidm-Xylene4-BromophenolDaidzein 4'-O-glucuronideClostebol acetateTadalafilGeneticin2'-Adenylic acid1-MethylguanineFenuronD-Mannosamine(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid4-Amino-2-methylenebutanoic acidRaloxifeneGuazatineCinoxacinGlu-Phe5-Methoxy-2-methylthiazoleCysteine2-Hydroxymyristoylcarnitine2,6-DimethylphenolN-AcetylthreonineTetrahydrofurfuryl acetate5-Methyl-2-furancarboxaldehydeNintedanibIndole-3-carbinolGeranylcitronellolPhenethylamineFluoroacetamideIsopentenyladenine2H-1-Benzopyran-2-one, 7-(sulfooxy)-SM(d17:1_24:0)KinobscurinoneDolichyl phosphate D-mannoseLauroyl diethanolamideObacunoneAspartic acidCerulenin3-Buten-1-amineGly-His2-Chloro-1,4-naphthoquinoneLysoPC 18:1N-(2-Methylpropyl)acetamideIle-Ser1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine4-Acetyl-2-methylpyridineAcetyl citrateChlordiazepoxide1-Docosadienoyl-glycerol3-Methylglutaconic acidAcetylphosphate2-Fluorobenzoic acid4-CumylphenolN-lactoyl ethanolamine phosphate2,5-DihydropyridineVamidothion3-Hydroxy-6,7,8-trimethoxy-2-naphthoate1-Naphthylamine3-(2-Methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3h)-one(2R,3S)-3,3',5-Trihydroxy-4',7-dimethoxyflavanoneDihydroxyacetone phosphate acyl ester3-Methyl-L-histidine2-Octadecanoyl-sn-glycero-3-phosphocholineFomepizoleUrapidilPhe-Pro2-Methyl-1,3-cyclohexadieneN-JasmonoylisoleucineChromoneSpermidineTriethylamineMalonylgenistinIsofraxidinDimethyl trisulfideMenadiol diphosphate2-AminonaphthaleneFolinic acid3-Oxalomalic acidLeu-phePE-NMe2(13M5_11D3)LopinavirDihydrovaltrateEthyl 2-pyrrolecarboxylateN,N-dimethylarginineN-(2-Furoyl)glycine1-O-Hexadecyl-2-acetyl-sn-glycerolLPC(14:0_0:0)1,2-d[-eicosenoyl]-sn-glycero-3-phosphocholineAllothreonineHydroxybutyrylcarnitine5-AminoacenaphtheneSwerosideAcetone cyanohydrinCaffeyl alcohol1,2-Dioleoyl-sn-glycerolTolmetinCrotyl alcoholVanillylamine4-Nitro-6-oxohept2,4-dienedioic acidAcetylsalicylic acid3-MethoxyanthranilateLeiokinine AIcaceineEquol 4'-O-glucuronideOctadecanamideLedolPerillaldehydeBenzimidazoleAcetophenoneAlprenolol2-Hydroxypyridine(23S)-23,25,26-trihydroxycalciolCreatinineO-Decanoyl-L-carnitine5-(Aminomethyl)-2-methylpyrimidin-4-amineTyr-LysAcetyl-L-carnitineDiuronPyridoxineMethyl hexadecanoic acidPimelic acidCarbazoleSagecoumarinNavenone BDG(16:1_0:0_16:1)PE-NMe2(20:1_15:0)Doxefazepam2-PhenylacetamideN,N-DimethylformamidePE-NMe2(22:4_15:0)N-Acetylleucine4-phenylbutanic acid-O-sulphateFosfosalPE-NMe2(11D5_9M5)FAPy-adenine3-hydroxypristanic acid2-PyridinemethanaminePalmitic amide2-(1-methyl-1H-imidazol-4-yl)acetic acidPregabalinPropamocarb2-BenzylmalateLeu-Leu2-MercaptoethylguanidineBetaineMitoxantroneLPC(18:2_0:0)Perindopril erbumineJasmonic acid1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholineL-Tyrosine ethyl esterisopentenyl adenosine1-Aminocyclopropane-1-carboxylic acidHomophenylalanine3',4'-DimethoxyacetophenoneAMTClopyralidEnrofloxacin1-Stearoyl-2-docosahexaenoyl-sn-glycerolCrotanecine4-(Aminomethyl)benzoic acidCandoxatrilIndole-3-lactic acid1-(4-Hydroxy-3-methoxyphenyl)-3-decanoneIsoquinolineShogaolMethylarsonateHydroxyminalineHexadecasphinganineCalafatimineDodecanoic acidNorethindroneSulfanilic acid¦Ã-Aminobutyric AcidMalonyldaidzinVal-LeuStealthin C2-Methyl-5,7-dihydrothieno[3,4-d]pyrimidineSphinganine4-Amino-7-chloroquinolineThiocyclamCitiolonePC(O-16:0_22:6)1-Oxo-1H-2-benzopyran-3-carboxaldehydeN-octanoylsphingosine 1-phosphate6-hydroxytryprostatin BThreoninyl-CysteineNootkatoneCinegalline5-fluoroindole-2-carboxylic acid20-hydroxy-PGF2alphaMagnesium ascorbyl phosphateCodeine(¡À)-2-Methyl-3-(4-methylphenyl)propanal4-Methylbenzyl alcohol5-Megastigmen-7-yne-3,9-diol 3-glucoside6-Imino-5-oxocyclohex1,3-dienecarboxylic acidPyrogallol-1-O-sulphate2-MethylimidazoleBacteriohopanetetrolRobustadial ASulfateTrimethyltridecanoic acidBenzylamine(2r)-3-(Hexadecyloxy)-2-methoxypropyl 2-(trimethylammonio)ethyl phosphate(3xi,5Z)-1,5-Octadien-3-olEtorphine(2S,3S,4S,5R,6R)-6-{[(1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid(9Z,12S,13R)-12,13-Dihydroxy-9-octadecenoic acidL-Homoserine4-AminopyridineXanthurenic acid 8-methyl ether1-deoxy-D-threo-hexo-2,5-diulose 6-phosphatep-SynephrineGlyc-ProEpoxycholesterol4-Phenyl-2-butanolBuprenorphine Glucuronide4-VinylguaiacolDipotassium hydrogen phosphate3-Indoleacrylic acidLisinopril1-Aminocyclohexanecarboxylic acidPC(16:0_2:0)Prolyl-cysteine(2E)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrileMethionineCohibin DBarbituric acidN-lactoyl-phenylalaninep-Coumaryl alcohol 4-O-glucosideStyrene Oxide3-MethoxypyridineChloral hydrateEthyl vanillinGlycerophospho-N-Palmitoyl EthanolamineRamifenazone6-(2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acidNevskin7,8-Dehydro-3,4-dihydro-betionolDimethyl suberateGeranyllinaloolNarciclasine5,6,7,8-Tetrahydropterin-6-carboxylic acid2,5-PiperazinedioneL-NorleucineFaropenem sodiumN-Ethylacetamide2-((2E)-3,7-Dimethyl-2,6-octadienyl)-5,6-dimethoxy-3-methyl-1,4-benzenediolNifuradeneNiacinamideGlycidyl stearateSerotonin(+)-2,3-Dihydro-3-methyl-1H-pyrrole3-[4-Methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acidSecurinineFerulic acid2(5H)-FuranoneChlorthiophosTetranitromethane3-(Methylthio)propionic acidHeptethylene glycol5-Hydroxymethyl-2-furancarboxaldehydePE-NMe2(22:2_24:1)1-Methyl-1,3-cyclohexadieneHeterodendrin2-DecylfuranPipericinePyributicarbL-prolinamidePE-NMe2(22:4_24:1)o-XyleneGinkgotoxin2,3-Diaminopropionic acidErythrocentaurinPhytosphingosineOleoylcarnitinePentadecylamineLys-TrpMethacholineN-formylmaleamic acid2-AcetylpyrazineEtiocholanolone glucuronideIsopentenyl pyrophosphate3-Hydroxy-2-methyl-4H-pyran-4-oneMibefradilHexylbenzenePhenytoin catechol3-Amino-3-(4-hydroxyphenyl)propanoic acid12-Methyltridecanoic acidDihydrozeatin-O-glucosideGlyceraldehyde-3-phosphateCoumarinPE-NMe2(22:5_14:0)1-PiperideineTriphenyleneHypoxanthine3,4,5-TrimethoxyphenolErucinTriadimefonCarnitine C16:2-OH1-(2-Amino-4-methylpentanoyl)pyrrolidine-2-carboxylic acid3-Hydroxy-2-(4-morpholinylmethyl)estr1,3,5(10)-trien-17-oneSeptacidingammL-Glutamyl-gammL-glutamyl-L-methionine2-ArachidonoylglycerolLpc(O-18:2(1Z,9Z))F4-Neuroprostane (7-series)Gly-Val-TyrL-Gulose3-Hydroxy-alphmethyl-DL-tyrosine8-DeoxylactucinGlyceryl arachidonateOxindoleOleoyl tyrosineTropineHomocitrullineAdenineGlu-IleLeucyalanineThiramL-PropargylglycineCalcium;trisodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetateLapacholNoroxopluviine2-Phosphoglycolic AcidInosine(¡À)-1,3-ButanedithiolHomocysteinePC(O-16:0_20:3)2-PyrrolidinoneMetam-sodiumPE-NMe2(20:2_20:2)3-Hydroxy-2,4-dioxopentyl phosphate(2-)ISOPRENE1,2,3,5-Tetrachloro-4-methoxybenzene2-Aminoethylarsonic acid1,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamidePrimaquineFertilysin3,4-Dimethylbenzoic acid2,4-Dinitroanisole5-(2-Furanyl)-3,4-dihydro-2H-pyrroleFirefly luciferinLys-GlyAnserine(S)-methylmalonate-semialdehydeValylcysteineGentian violet cation1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholineStigmatellin Y4-Hydroxy-3-methoxyphenylacetic acidN-AcetylprolineN-(Aminomethyl)ureaSoyasaponin IPhosphoric AcidNaphthaleneThioridazineGlycidolDihydrouracil11E-OctadecenylcarnitineN-AcetylhistamineIle-AlaRabeprazole thioether1,2-Dipalmitoleoyl-sn-glycero-3-phosphoethanolamineFuran-2,5-dicarbaldehydeGlycyl-L-tyrosine2-Hydroxyvaleric acid6-Hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one3-(Methylthio)propionaldehyde4-Oxocyclohexanecarboxylic acid(3beta,5alpha,13alpha,22alpha,25R)-3-hydroxyspirosolan-23-yl acetateN-methyl-L-glutamic AcidPicolinic acidLevothroid2-Phenoxyethanol(R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-olPyroglutamic acidCarnitine C17:0EcdysoneBetaine aldehydePyridoxamineIsopalmitic acidPalmitoleoyl Ethanolamide1-Stearoyl-2-arachidonoylglycerolN-Methylnicotinamide[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate2-Isopropylfuran1-(3-Methyl-2-butenoyl)-6-apiosylglucoseAndrosteroneh-gammGlu-leu-oh4,6-Diamino-3-{[3-amino-6-(aminomethyl)-3,4-dihydro-2h-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-c-methyl-3-(methylamino)pentopyranoside13-HpodeADP-riboseVal-seralphGlutamylaspartic acid4-Heptyloxyphenol(2E)-Decenoyl-ACPAcetylcholineVal-Lys2,3,6-TrichlorobiphenylLeu-Gln(-)-NorephedrineCPA£¨18:0_0:0£©Oroxylin ANorsalsolinol(Z)-1,3-Octadiene3-Palmitoyl-sn-glycerol1,2-Dioctanoyl-sn-glycero-3-phosphateNaltribenCassineMaculine2-Methyl-3-oxopropanoic acidCostunolideIndole-3-acetamideAllyl methyl sulfoxide5-[(E)-heptadec-12-enyl]benzene-1,3-diol5-Hydroxy-6-methoxyindole glucuronideNicotinamide N-oxide3-Phosphoglyceric acidN,N-dimethylsphingosineAcetyllysineLPC(20:2_0:0)Oxolinic acidAlanylprolineBenzaldehydeN-Nitroso-pyrrolidineNepetalactone trans-cis-formMiltefosineHistamineBis(2-ethylhexyl) adipateBisabolol oxide AOxypurinolPoloxamer-188N-Methyl-D-aspartic acid4,5-Dihydroxynaphthalene-2,7-disulfonic acidphenyl 5-phospho-alphD-ribofuranosideMethionine sulfoxideNormetanephrineParabanic acidtrans-1-Phenyl-1-pentene9,10-Epoxystearic acidDentatin2-Amino-2-methyl-1,3-propanediolMedroxyprogesterone3-Isobutyl-1-methylxanthine2-O-(alphD-glucopyranosyl)-D-glyceric acid2-Aminobenzoic acidMDAIPyrrolidineDiallyl sulfideEpinephrineBenzoyl chloride4-Chloro-L-phenylalanineTolueneImidazoleacetic acidCarnitine-2-methyl-C45-Oxoavermectin''1a'' aglyconePsoralenEtonogestrelValylproline1-Palmitoleoyl-3-oleoyl-sn-glycerolMG(18:0_0:0_0:0)Leu-GlyDaidzeinfalseUntargeted metabolomics profiling of esophageal tissues from a rat model of reflux esophagitis treated with Shunwei Jiangni DecoctionThis dataset contains raw untargeted metabolomics data generated from esophageal tissue samples of rats in a reflux esophagitis (RE) model. The study aimed to characterize metabolic alterations associated with RE pathogenesis and to evaluate the regulatory effects of Shunwei Jiangni Decoction (SWJN), a modified traditional Chinese medicine formula derived from Banxia Xiexin Decoction. Male Wistar rats were divided into four groups: sham control (Control), RE model (Mod), SWJN low-dose (SWJN_L), and SWJN high-dose (SWJN_H). After 4 weeks of treatment, esophageal tissues were collected and subjected to untargeted metabolomics analysis using ultra-high performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-Q/TOF-MS) in both positive and negative ion modes. Metabolite features were extracted and annotated using the XCMS package and public databases (HMDB, Metlin, and self-built libraries). 2026-04-102026-03-23MTBLS14112