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-100-14.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS12684/FILES/DIAN-Cal23-0701-ST-Human-Plasma-POSb-1-SAMPLE-12-3.mzMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS12684/FILES/DIAN-Cal23-0701-ST-Human-Plasma-POSa-4-SAMPLE-82-4.mzMLprimary200OKftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS12684<p>For metabolite identification, a proprietary in-house librarycontaining retention times, molecular weight-to-charge ratios (m/z), and MS/MS spectraof pure reference compounds were used.</p>MetaboLightsPublicLiquid Chromatography MS - negative - reverse phaseLiquid Chromatography MS - positive - reverse phaseLiquid Chromatography MS - negative - HILIC<p>All methods utilize a Waters ACQUITY ultra-performance liquid chromatography (UPLC). column temperature: 40 °C; injection volume: 5 µL; The LC separation was performed in a 3.4 min for positive (assay 1 and 2), 6.5 min for negative (assay 3 and 4).</p><p>Assay 1: UPLC-MS/MS method, QE was operated in positive ESI mode. In this method, the extract is gradient-eluted from a C18 column (Waters UPLC BEH C18-2.1x100 mm, 1.7 um) using water and methanol, containing 0.05% perfluoropentanoic acid (PFPA) and 0.1% formic acid (FA).</p><p>Assay 2: UPLC-MS/MS method had the QE operated in ESI positive mode , but is chromatographically optimized for more hydrophobic compounds. In this method, the extract is gradient eluted from the C18 reverse-phase (UPLC BEH C18, 2.1x100 mm, 1.7 um; Waters) using methanol, acetonitrile, water, 0.05% PFPA and 0.01% FA, and is operated at an overall higher organic content.&nbsp;</p><p>Assay 3: UPLC-MS/MS method, QE was operated in negative ESI mode, and the UPLC column was C18 reverse-phase (UPLC BEH C18, 2.1x100 mm, 1.7 um; Waters). The extracts are gradient-eluted from the column using methanol and water, however with 6.5 mM Ammonium Bicarbonate at pH 8.&nbsp;</p><p>Assay 4: QE was operated in negative ESI mode,and the UPLC column was HILIC (UPLC BEH Amide, 2.1x150 mm, 1.7 um; Waters). The extracts are gradient-eluted from the column using a gradient consisting of water and acetonitrile with 10 mM Ammonium Formate, pH 10.8.&nbsp;</p>Metabolic signatures for gastric cancer diagnosis and mechanistic insights: a multicenter study. 10.1038/s44321-025-00325-0. PMID:41145761Juan ZhuZhejiang Cancer Hospitalblood plasmamass spectrometry assay<p>Several recovery standards are added prior to the first step in the extraction process for QC purposes. Samples were homogenized and extracted using methanol in a ratio of 1:4. The mixtures were shaken for 3 min and precipitated by centrifugation at 4000 x g, 10 min at 20 °C. The resulting extract is divided into four fractions: two for analysis by two separate reverse phase (RP)/UPLC-MS/MS methods using positive ion mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS using negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS using negative ion mode ESI. Samples were transferred to sample plates and dried under blowing nitrogen, then re-dissolved in reconstitution</p><p>solutions for sample injection into UPLC-MS/MS systems.</p>Homo sapienshttps://www.ebi.ac.uk/metabolights/MTBLS12684Lingbin Du. Zhejiang Cancer Hospital. No.1 Banshan East Road, Gongshu District, Hangzhou City. dulb@zjcc.org.cn. 13588114180.Juan Zhu. Zhejiang Cancer Hospital. No.1 Banshan East Road, Gongshu District, Hangzhou City. zhujuan@zjcc.org.cn. +8618801176286.<p>Raw data were extracted, peak-identified, and QC processed using Lab's hardware and software(e.g. Aird). These systems are built on a web-service platform utilizing Microsoft's .</p>Groupzhujuan@zjcc.org.cn<p>Peripheral blood (5 mL) was drawn from fasting participants before gastroscopy or surgery into ethylenediaminetetraacetic acid (EDTA) tubes, delivered on ice, and processed within one hour at 4 °C. Samples were centrifuged at 1,800 g for 10 minutes at 4 °C, and the plasma layer was aliquoted and stored at –80 °C according to a uniform SOP (GB/T 38576-2020) .</p>Metabolomicsultra-performance liquid chromatography-mass spectrometryuntargeted metabolitescancerultra-performance liquid chromatography-mass spectrometryuntargeted metabolitescancer<p>Q Exactive (QE) hybrid Quadrupole-Orbitrap mass spectrometer (Thermo Fisher Scientific, San Jose, USA) was operated at a mass resolution of 35000, the scan range was 70-1000 m/z, The AGC target was 1e6 in both positive and negative mode. MS data were recorded in electrospray ionization (ESI). MS/MS spectra of precursor ions was obtained in dd-MS2 mode, within an isolation window of 3.0 m/z at a peak resolution of 17500.</p>(N(1) + N(8))-acetylspermidinegamma-glutamylglycinehydroxycotininesarcosinephosphoethanolaminetheobromine3-ureidoisobutyratekynurenineglycerophosphorylcholine (GPC)deoxycarnitineglycerophosphoethanolamineisoleucine3-methoxytyrosinehomostachydrine*serotoninN-acetylarginineglycineadipoylcarnitine (C6-DC)1-methylhistidinegamma-carboxyglutamate2-hydroxyglutarateN-acetyl-cadaverinegamma-glutamylthreonineglutamateacetylcarnitine (C2)3-formylindoleN-acetylglycinepropionylcarnitine (C3)glycerol 3-phosphatecystinecytidinegamma-glutamylalanineN6-methyllysinemethionine sulfoxideS-methylmethionineimidazole lactateallantoic acidhomoarginineglutathione, oxidized (GSSG)glutarylcarnitine (C5-DC)2-oxoarginine*N-ethylglycinexylidide3-hydroxyoctanoylcarnitine (1)cotinine N-oxidecreatineinosine 5'-monophosphate (IMP)butyrylcarnitine (C4)N,N,N-trimethyl-alanylproline betaine (TMAP)formiminoglutamate1-ribosyl-imidazoleacetate*3-aminoisobutyrategamma-glutamylglutamategamma-glutamylmethionineisovalerylcarnitine (C5)tryptophan betaineN6,N6-dimethyllysineasparaginetrans-4-hydroxyprolineN2,N2-dimethylguanosineglutaminedimethylglycineornithinecholinecreatininepyroglutamine**carboxyethyl-GABAcytosine4-hydroxyglutamategamma-glutamylhistidinealanineleucylalaninetryptophanN1-methylinosinebeta-guanidinopropanoateN1-methyladenosinecarbamazepine-10,11-epoxide*S-methylcysteine sulfoxidemetformintrimethylamine N-oxideS-1-pyrroline-5-carboxylateN-acetylneuraminate3-methylcytidineargininosuccinateprolylglycinedihydroxyacetone phosphate (DHAP)2-methylbutyrylcarnitine (C5)beta-alaninepro-hydroxy-proisoleucylhydroxyproline*1-methylnicotinamide3-phosphoglyceratetrizma acetateN6-carboxymethyllysinegamma-glutamylserine7-methyluratemethionine sulfone2-aminoheptanoateergothioneineserineN-acetylputrescineleucylhydroxyproline*cysteinylglycinenicotinamidecysteineN6,N6,N6-trimethyllysinesuccinylcarnitine (C4-DC)5-methylthioadenosine (MTA)pipecolateN-acetylhistaminearginine1-methyl-4-imidazoleacetateindolin-2-onecystathioninehexanoylcarnitine (C6)aspartateN-acetylglucosamine/N-acetylgalactosaminefructosyllysinespermidineleucineiminodiacetate (IDA)picolinatealliintaurineargininate*gamma-glutamylleucinexanthurenateprolinelysine4-acetamidophenolmethioninetheaninehypotaurinegamma-glutamylglutaminemalonylcarnitinemetronidazoletyrosinegamma-glutamylphenylalanineisobutyrylcarnitine (C4)4-guanidinobutanoatecitrulline2-aminobutyratestachydrinehydroxyasparagine**choline phosphatetiglylcarnitine (C5:1-DC)cysteine s-sulfatecotinine5-methylthioribose**2-piperidinoneadenosine 5'-monophosphate (AMP)N-acetyl-aspartyl-glutamate (NAAG)lidocaineurea3-hydroxybutyrylcarnitine (2)S-allylcysteinecaffeinegamma-glutamylisoleucine*histidine betaine (hercynine)*N4-acetylcytidine3-ureidopropionateimidazole propionateN1-Methyl-4-pyridone-3-carboxamidetrigonelline (N'-methylnicotinate)1-methyl-5-imidazoleacetate3-amino-2-piperidoneN-acetylglucosaminylasparaginegamma-glutamyl-epsilon-lysinephenylalaninecysteinylglycine disulfide*phosphate5-hydroxylysinedimethylarginine (SDMA + ADMA)anthranilateN-acetyl-1-methylhistidine*N-formylkynureninegamma-glutamyl-alpha-lysine7-methylguaninecyclo(leu-pro)betonicine3-methylglutarylcarnitine (2)acetoacetateN-methylprolinethreonineglycerophosphoserine*cysteine-glutathione disulfidecarnitinerocuroniumvalinethioprolinegamma-glutamylvalinebetaineEarly detection of gastric cancer (GC) is critical for improving prognosis, yet conventional biomarkers lack sensitivity and specificity, necessitating non-invasive, high-performance diagnostic tools. This study integrated untargeted metabolomics and machine learning to develop a plasma metabolite panel for GC diagnosis and mechanistic insights. Plasma and tissue samples from two cohorts (n = 597) were analyzed using ultra-performance liquid chromatography-mass spectrometry (UPLC-MS). A six-metabolite panel was identified and validated, demonstrating excellent diagnostic performance (area under the curve: 0.947-0.982 in discovery; 0.920-0.951 in validation) and superior sensitivity (0.900-0.940) compared to conventional markers (0.020-0.240). Isovalerylcarnitine (C5), a key component, was consistently downregulated in both plasma and tissue samples. Mendelian randomization supported a causal relationship between isovalerylcarnitine (C5) and GC risk. Proteomic analyses revealed inverse correlations between C5 and cadherin/MMP family proteins. Functional assays confirmed that isovalerylcarnitine (C5) inhibited GC cell migration and invasion via calpain-mediated cleavage of VE-cadherin and MMP2. This study identifies a robust diagnostic metabolite panel for GC detection and highlights a novel mechanistic role of isovalerylcarnitine (C5) in GC progression, supporting its utility as both a biomarker and therapeutic target.Metabolic signatures for gastric cancer diagnosis and mechanistic insights: a multicenter study.Zhu Juan J, Huang Yida Y, Li Xue X, Liu Bin B, Yuan Li L, Wang Le L, Qian Kun K, Mao Yingying Y, Xu Yongjie Y, Du Lingbin L, Cheng Xiangdong XfalseMetabolic biomarkers of gastric cancer<p>Plasma samples were analyzed using UPLC-MS/MS untargeted metabolomics. The dataset comprised 144 participants. Partial least squares discriminant analysis (PLS-DA) three-dimensional scores plot distinguishing GC patients from non-GC controls. Metabolic profiling and differential comparison identified 93 candidate differential blood metabolites between GC patients and healthy controls.</p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