MetaboLights

application/xml

ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14187/m_MTBLS14187_LC-MS_negative_hilic_v2_maf.tsvftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14187/m_MTBLS14187_LC-MS_positive_hilic_v2_maf.tsvftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14187/a_MTBLS14187_LC-MS_positive_hilic.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14187/s_MTBLS14187.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14187/a_MTBLS14187_LC-MS_negative_hilic.txtftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14187/i_Investigation.txtprimaryOK200ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14187The raw MS data were converted to MzXML files using ProteoWizard MSConvert before importing into freely available XCMS software. For peak picking, the following parameters were used: centWave m/z = 10 ppm, peakwidth = c (10, 60), prefilter = c (10, 100). For peak grouping, bw = 5, mzwid = 0.025, minfrac = 0.5 were used. CAMERA (Collection of Algorithms of MEtabolite pRofile Annotation) was sued for annotation of isotopes and adducts. In the extracted ion features, only the variables having more than 50% of the nonzero measurement values in at least one group were kept. Compound identification of metabolites was performed by comparing of accuracy m/z value (<10 ppm), and MS/MS spectra with an in-house database established with available authentic standards. MetaboLightsPublicLiquid Chromatography MS - positive - hilicLiquid Chromatography MS - negative - hilicAnalysis was performed using an UHPLC (1290 Infinity LC, Agilent Technologies) coupled to a quadrupole time-of-flight (AB Sciex TripleTOF 6600) in Shanghai Applied Protein Technology Co., Ltd.For HILIC separation, samples were analyzed using a 2.1 mm × 100 mm ACQUIY UPLC BEH Amide 1.7 µm column (waters, Ireland). In both ESI positive and negative modes, the mobile phase contained A=25 mM ammonium acetate and 25 mM ammonium hydroxide in water and B= acetonitrile. The gradient was 95% B for 0.5 min and was linearly reduced to 65% in 6.5 min, and then was reduced to 40% in 1 min and kept for 1 min, and then increased to 95% in 0.1 min, with a 3 min re-equilibration period employed.The ESI source conditions were set as follows: Ion Source Gas1 (Gas1) as 60, Ion Source Gas2 (Gas2) as 60, curtain gas (CUR) as 30, source temperature: 600℃, IonSpray Voltage Floating (ISVF) ± 5500 V. In MS only acquisition, the instrument was set to acquire over the m/z range 60-1000 Da, and the accumulation time for TOF MS scan was set at 0.20 s/spectra. In auto MS/MS acquisition, the instrument was set to acquire over the m/z range 25-1000 Da, and the accumulation time for product ion scan was set at 0.05 s/spectra. The product ion scan is acquired using information dependent acquisition (IDA) with high sensitivity mode selected. The parameters were set as follows: the collision energy (CE) was fixed at 35 V with ± 15 eV; declustering potential (DP), 60 V (+) and −60 V (−); exclude isotopes within 4 Da, candidate ions to monitor per cycle: 10. Untargeted metabolomics analysis of BO, GSC and GSC-BO (CO) groups.Qilu Hospital, Shandong UniversityQun Caocell culturemass spectrometry assay800 μL of cold methanol/acetonitrile (1:1, v/v) to remove the protein and extract the metabolites. The mixture was collected into a new centrifuge tube, and centrifuged at 14000g for 20 min to collect the supernatant. The supernatant was dried in a vacuum centrifuge. For LC-MS analysis, the samples were re-dissolved in 100 μL acetonitrile/water (1:1, v/v) solvent and centrifuged at 14000 g at 4℃ for 15 min, then the supernatant was injected.To monitor the stability and repeatability of instrument analysis, quality control (QC) samples were prepared by pooling 10 μL of each sample and analyzed together with the other samples. The QC samples were inserted regularly and analyzed in every 5 samples. Homo sapienshttps://www.ebi.ac.uk/metabolights/MTBLS14187Anjing Chen. Department of Neurosurgery, Qilu Hospital, Cheeloo College of Medicine and Institute of Brain and Brain-Inspired Science, Shandong University. chenaj@sdu.edu.cn.Xuxiu Lu.Chenghui Guo.Chuanke Hou.Jiazheng Wang.Zhuo Li.Qun Cao. 1049543965@qq.com.Ping Li.After sum-normalization, the processed data were analyzed by R package (ropls), where it was subjected to multivariate data analysis, including Pareto-scaled principal component analysis (PCA) and orthogonal partial least-squares discriminant analysis (OPLS-DA). The 7-fold cross-validation and response permutation testing were used to evaluate the robustness of the model. The variable importance in the projection (VIP) value of each variable in the OPLS-DA model was calculated to indicate its contribution to the classification. Student’s t test was applied to determine the significance of differences between two groups of independent samples. VIP > 1 and p value < 0.05 were used to screen significant changed metabolites. Pearson’s correlation analysis was performed to determine the correlation between two variables. Treatment1049543965@qq.comTo establish the co-culture model (GSC-BO), patient-derived GBM stem-like cells (GSCs) were first cultured to form glioma spheroids and then co-cultured with the brain organoid (BO) derived from fetal rat brains for 72 hours. The culture medium was then collected for subsequent analysis. MetabolomicsMetabolomicsglioblastomacell cultureuntargeted analysisHomo sapiensmzminepooled sampleAB SCIEX TripleTOF 6600untargeted metabolite profilingAgilent 1290 Infinity UHPLCMetabolomicsglioblastomacell cultureuntargeted analysisHomo sapiensmzminepooled sampleAB SCIEX TripleTOF 6600untargeted metabolite profilingAgilent 1290 Infinity UHPLCAnalysis was performed using an UHPLC (Vanquish UHPLC, Thermo) coupled to a Orbitrap in Shanghai Applied Protein Technology Co., Ltd. For HILIC separation, samples were analyzed using a 2.1 mm × 100 mm ACQUIY UPLC BEH Amide 1.7 µm column (waters, Ireland). In both ESI positive and negative modes, the mobile phase contained A=25 mM ammonium acetate and 25 mM ammonium hydroxide in water and B= acetonitrile. The gradient was 98% B for 1.5 min and was linearly reduced to 2% in 10.5 min, and then kept for 2 min, and then increased to 98% in 0.1 min, with a 3 min re-equilibration period employed. RiboflavinSer-ThrTributyl phosphateLauramidopropylbetaineManumycin aCer 18:1-d7 (d18:1-d7/18:1)Oxeladin1,4-pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1e,4e)-L-HistidineReserpine3.alpha.-galactobiosePidotimodBifenazatePaxillineGly-Cys-ArgN-acetylamphetamine2-mohsa [dmed-fahfa]Gly-GlnAmpicillinDidodecyl 3,3'-thiodipropionate oxideDihydroergotamineO6-cm-dgKeracyaninMyclobutanilMetamitron-desaminoDestruxin aPro-glnCyclohexylamineL-carnosineDesipramineHeptacarboxylporphyrin i7-hydroxyflavone1,2,3-benzenetriolL-Pipecolic acid4-hydroxychalconePodocarpusflavone aArginineBoldioneGlutathioneMelamineLeucylleucineL-carnitineFenpropidinMaltopentaose.beta.-naphthol2'-hydroxy-2,5,6'-trimethoxychalconeHis-ValHexylglutathioneN-oleoylethanolamineBetulinic acidN-formylmethioninePyridoxal (Vitamin B6)1-piperidinecarboxylic acid, 4-[bis(1,3-benzodioxol-5-yl)hydroxymethyl]-, 4-nitrophenyl esterCyanazineAflatoxin g2Thiazolidine-4-carboxylic acidLevetiracetamDL-arginine15-deoxy-goyazensolide6-BenzylaminopurineDL-LysineThr-MetPirimicarb-desamidoL-deprenylOctanoylcarnitine1-pyrrolidineheptanoic acid, 2-[(1e,3s,4s)-3-hydroxy-4-methyl-1-nonen-6-yn-1-yl]-5-oxo-, (2r)-D-pyroglutamic acid1,2-dioleoyl-sn-glycero-3-phosphatidylcholineN-acetyl-l-glutamateCatechin pentaacetate4-hydroxybenzyl alcoholBenzyl alcoholCytochalasin b1-o-hexadecyl-2-o-(2e-butenoyl)-sn-glyceryl-3-phosphocholinePalmitoyl sphingomyelinPyridineDesethyleneciprofloxacinSialyl lewis aRetrorsinePhe-gly1-oleoyl-2-myristoyl-sn-glycero-3-phosphocholineN-succinyl-5-aminoimidazole-4-carboxamide riboseAllocryptopineJuglone1-(1z-octadecenyl)-2-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamineTepraloxydimPyripyropene aEthyl tosylamideL-glutarylcarnitine1-octadecyl-2-acetyl-sn-glycero-3-phosphocholineZaprinast1-hexadecyl-2-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycero-3-phosphocholineEthyloneBenzamideN-oleoyl-d-erythro-sphingosylphosphorylcholineTyr-GluN-docosanoyl-4-sphingenyl-1-o-phosphorylcholineN6-(1-iminoethyl)-l-lysineDiethanolamineThiamineSolstitialin aSulfadoxinL-homoserineAdenosineButyl lactateArg-TyrNeoruscogeninPhilanthotoxin 74Guanidoacetic acid1-behenoyl-2-hydroxy-sn-glycero-3-phosphocholineL-TyrosineAcetylcarnitineL-.alpha.-Amino-.gamma.-butyrolactoneDibucaineC17-sphinganineMalaoxonAcetoveratroneMet-Met-Arg.alpha.-tocopheryl acetateBenzamide, n-[2-[[(3r)-1-[trans-4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-Benzoic acidL-PhenylalanineCyanidin 3,5-diglucoside(4r)-4-((5s,7r,9s,10s,13r,14s,17r)-7-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoic acid2,5-dimethoxy-4-isopropylthiophenethylamineIsoproterenolN6-threonylcarbamoyladenosine4-hydroxyquinolinePhlorizinMolsidominePC(16:0/16:0)Gln-val1-methylhistidineN2-trifluoroacetyl-l-glutamine4-deoxypyridoxineChlorhexidineMethoxyacetic acid1-[[4,5-bis(4-methoxyphenyl)-2-thiazolyl]carbonyl]-4-methylpiperazine(.+/-.)-ethylphenidateChlorflurecol methyl esterVal-ProQuinoneEszopiclone n-oxideLys-LeuDeoxynivalenolDL-Indole-3-lactic acidThr-ThrDioctyl phthalatePhe-cys5-Methyl-2-thiouridine3-methyl-2-buten-1-olAlpha-tochopheryl acetateSwerosidePhenylacetaldehydeAcadesine (drug)1-hexadecyl-sn-glycero-3-phosphocholine4-acetoxy-n,n-diisopropyltryptamineLys-AspDebromohymenialdisineLys-AsnPectolinarinS-methyl-5'-thioadenosineAmisulpride n-oxideCyclosulfamuronThr-His-LysFructoselysine2-amino-1-phenylethanolQuetiapineCreatinineL-propionylcarnitine1-methyladenosineGlu-ValPyridoxineN-.alpha.-acetyl-l-ornithineDiacetyl1,2-diamino-2-methylpropane1,2-benzenedicarboxylic acidTrimethylamineRottlerinDiglymeTris(hydroxymethyl)aminomethaneButoxycarboxim5-(3-indolylmethylene)barbituric acidTriethyl phosphateLys-Cys4-Imidazoleacetic acid1,1,3-trimethylurea2-hydroxybenzyl alcohol2,2-bis[hydroxymethyl]-2,2',2''-nitrilotriethanolGamma-glu-gluUrobilinBetaine5-(2-hydroxyethyl)-4-methylthiazoleOseltamivir acidD-erythro-imidazolylglycerol phosphateN-.alpha.-(tert-butoxycarbonyl)-l-histidineIndole-3-carboxaldehydeIsovitexin 2''-o-arabinoside2,4-thiazolidinedione, 5-(1,3-benzodioxol-5-ylmethylene)-Pyroglu-valWarfarin2'-o-methylcytidine2'-Deoxy-D-riboseMesaconitine2-epahpa [dmed-fahfa]1-palmitoyl-2-lauroyl-sn-glycero-3-phosphorylcholineDL-isoleucineCytidineCarnitineEuphorbiasteroidPhe-valSer-Gly-LysGlu-AsnSuccinamideNitrosobenzene4-quinolinecarboxylateL-LysineL-GlutamateLpc 18:25-methoxytryptaminePalmitamideSulindacHis-LysGramineTri(3-chloropropyl) phosphate2-phenylacetamide1-Palmitoylglycerol8-chlorodibenz[b,f][1,4]oxazepine-10(11h)-carboxy-(2-acetyl)hydrazideBenzyl butyl phthalateVal-metMaltol2-oleoyl-1-palmitoyl-sn-glycero-3-phosphocholineTrans-cinnamic acidN-(phenylacetyl)-l-phenylalanineNaringeninGlycine, n,n'-[1,2-ethanediylbis(oxy-2,1-phenylene)]bis[n-[2-[(acetyloxy)methoxy]-2-oxoethyl]-, 1,1'-bis[(acetyloxy)methyl] esterFlutriafolGlutaraldehydeGly-ArgButyrolactone i2-imino-4-methylpiperidineIndole-3-acetonitrileIsoliquiritigenin1-Aminocyclohexanecarboxylic acidNg,ng-dimethyl-l-arginineGlycerolSecbumetonStylopineFlindersineDemissidine1-stearoyl-rac-glycerol2'-deoxycytidine5-L-Glutamyl-L-alanine2'-O-methylinosinePyridine, 4-[4-(4-fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1h-imidazol-5-yl]-Thioetheramide-PCZotepine2-oleoyl-1-stearoyl-sn-glycero-3-phosphoserineCysmethynilClomipheneDL-glutamineL-NorleucineO-benzyl-l-serineThiencarbazone-methylL-cystine.beta.-cyano-l-alanineMyricitrin1-Stearoyl-2-oleoyl-sn-glycerol 3-phosphocholine (SOPC)DL-valine7-hydroxywarfarinNiacinamidePhenylacetylglycine3-aminoquinolineBenzoic acid, 2-[3-[3-[(5-ethyl-4'-fluoro-2-hydroxy[1,1'-biphenyl]-4-yl)oxy]propoxy]-2-propylphenoxy]-1-Myristoyl-sn-glycero-3-phosphocholineL-ArabinoseAloinFenofibrateLsta.alpha.-methyl-l-tyrosineKetogluconic acid methyl ester1-.beta.-d-arabinofuranosyluracil 5'-monophosphate2-methylbutyryl-l-carnitine3-cyclohexyl-1,1-dimethylureaUracilRifampinRheinPro-phe2-Butoxyethanol1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholineTuberostemonine4,4'-methylenebis(2,6-di-tert-butylphenol)BerbamineTris(2-chloropropyl) phosphateMaltotetraoseFumitremorgin cAloeemodinPromazineN-acetylhistamineHarmineStreptomycin a2,6-di-tert-butyl-4-hydroxymethylphenolDiaveridineN-acetylmuramic acidNG,NG-dimethyl-L-arginine(ADMA)CytosineIndoleacrylic acid(r)-lisofylline4-(acetyloxy)omeprazole1,3,5-trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl) benzene4-hydroxy-l-phenylglycinePurpurin(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[4-[[(3s,4s)-4-(hydroxymethyl)-5-[3-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]oxane-3,4,5-triol6-methyl-5-hepten-2-ol1-palmitoyl-sn-glycero-3-phosphocholineHypoxanthine1-hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholinePhenyllactic acid1-palmitoyl-2-myristoyl-sn-glycero-3-phosphocholineLinamarinL-Arginine2,6-diaminopimelic acid5-methoxyflavone5-methoxypsoralen1-oleoyl-sn-glycero-3-phosphocholineTyr-Thr-ArgDifenoxuron3-(4-fluorobenzoyl)propionic acid2'-fucosyllactoseRonidazole1,2-dipalmitoleoyl-sn-glycero-3-phosphocholine5-chlorobifeprunox8-hydroxyquinoline-2-carboxamideDl-octopaminePhe-TyrEthyl .beta.-d-glucuronideDeoxycarnitineDifenoconazoleOxaziclomefoneN-acetyl-l-tyrosine3-hydroxyanthranilic acidHydroxycerivastatinCantharidinNiflumic acidN-.alpha.-(tert-butoxycarbonyl)-l-prolineHeptadecanoic acidInosineDL-tyrosinePro-TrpLys-Trp-LysL-homophenylalanine11-.beta.-hydroxyandrosterone2-piperidoneHistidineD-Pipecolinic acidPantoprazole sulfideLys-GlnTegaserodStearamideCaffeineTyramineL-glutamic acid, dimethyl esterL-CitrullinePyraflufen-ethylTrinexapac-ethylMaltotriose1-hexadecyl-2-(9z-octadecenoyl)-sn-glycero-3-phosphocholine1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamineCyclopropyl(4-methoxyphenyl)phenylmethanolDecanoyl-L-carnitineDihydrouracilTerracinolide jMelezitoseCurvulinN4-AcetylcytidineGlycerophosphocholineErgothioneineDL-phenylalanine1-Aminocyclopropanecarboxylic acidGoitrin1h-indole-3-carboxamide, 7-methoxy-2-methyl-1-[2-(4-morpholinyl)ethyl]-n-[(1s,2s,4r)-1,3,3-trimethylbicyclo[2.2.1]hept-2-yl]-N-acetyl-o-fluoro-dl-phenylalanineFamotidine acid methyl esterTetrahydro-l-biopterinMet(o)-Glu-Lys8-oxoerythraline1-pentadecanoyl-sn-glycero-3-phosphocholineBetaine aldehydePyridoxamineAlanineepsilon-CaprolactamIle-MetIsomaltose4-nitrosodiphenylaminePro-ValTyr-Tyr3-hydroxykynurenineL-GlutamineDeoxyguanosineAsparagineN-benzoyl-3-phenylisoserine methyl esterFluroxypyr 1-methylheptyl ester13,14-epoxyfluprostenol isopropyl esterGly-Pro-AlaN-carboxyethyl-.gamma.-aminobutyric acidKhellinDibutyl phthalate[5-acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoateDiphenylamineAldosteroneEserolineL-IsoleucineO-succinyl-l-homoserineIndirubin-3'-monoxime5-hydroxyindoleacetateAdenylyl(3'-5')cytidineTerbutalinePro-asnIndole-3-acetamide6.beta.-hydroxytestosteroneLarixinic Acid2,5-pyrrolidinedione, 1-[2-[2,5-dimethyl-1-(phenylmethyl)-1h-pyrrol-3-yl]-2-oxoethyl]-Miconazole1-stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine(2e,4e,12z)-n-(2-methylpropyl)octadeca-2,4,12-trienamide3-(2-hydroxyethyl)indoleN.epsilon.-acetyl-l-lysineVal-Glu1-o-hexadecyl-2-deoxy-2-thio-s-acetyl-sn-glyceryl-3-phosphorylcholineIndole-3-acetaldehydeN-ethylbuphedroneErucamidePhosphorylcholine(-)-norepinephrineIndole-3-pyruvic acidL-hydroxyarginine1,2-dioleoyl-sn-glycero-3-phosphoethanolamineGlu-SerBenzoic acid, 2-[[(2z)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]-3-hydroxy-Leu-Gly-ArgN-nervonoyl-d-erythro-sphingosylphosphorylcholineEchimidineDimethyl sulfoxideNname,cis-4-Hydroxy-D-prolineN-acetylcytidineHeptadecasphing-4-enine3,4'-dimethoxy-2-hydroxychalconeHeptadecasphinganineCys-Asp-ArgMethionine sulfoxideN5-(1-iminobutyl)-l-ornithineLeucineN-(2-acetamido)iminodiacetic acidParthenin1-heptadecanoyl-sn-glycero-3-phosphocholineBendiocarbPyrrolidine2-butylaniline6-allyloxy-4-methylcoumarinDiethyltoluamideSer-Leu-Ile-Gly-Lys-Val-AmideN,n'-dicarbobenzyloxy-l-ornithineDL-serine2-aminoadipic acidHis-ProNicotinateClozapineSynephrineIndole-3-carboxylic acidAnisomycin3'-o-methylinosineAlitame4,4'-thiodianilinefalseUntargeted metabolomics analysis of BO, GSC and GSC-BO (CO) groupsPatient-derived GBM stem-like cells (GSCs) were first cultured to form glioma spheroids and then co-cultured with the brain organoid (BO) derived from fetal rat brains for 72 hours. To investigate the metabolite produced by GBM under physiological conditions, , we used an in vitro co-culture model for detection. Untargeted metabolomics was performed on the BO, GSC and GSC-BO (CO) groups.2026-04-152026-03-30MTBLS14187