MetaboLights

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primary identification of metabolites was carried out by using Human Metabolome Database (HMDB) and KEGG database. The secondary fragment data of mass spectrometry was matched with the secondary library of in-house metabolite standard. MetaboLightsPublicLiquid Chromatography MS - positiveLiquid Chromatography MS - negativeThe data collection conditions, LC-MS/MS (SCIEX ExionLC, Framingham, MA,USA) and time-of-flight MS (TripleTOF 5600, SCIEX ExionLC, Framingham, MA,USA) methods, and data preprocessing method have been previously described[1]. Chromatographic separation was performed using an ultra performance liquid chromatography (UPLC) system (SCIEX, UK). An ACQUITY UPLC T3 (1.8 µm, 2.1 mm x 100 mm; Waters) was used for the reversed-phase separation. It was introduced for the separation of metabolites that the mobile phase consisted of solvent A (water, 0.1 % formic acid) and solvent B (Acetonitrile, 0.1 % formic acid). The gradient elution conditions were as follows with a flow rate of 0.4 ml/min: 5% solvent B for 0-0.5 min;5-100% solvent B for 0.5-7 min; 100% solvent B for 7-8 min; 100- 5% solvent B for 8- -8.1min; and 5% solvent B for 8.1-10min. The column temperature was maintained at 35C. Ref: [1] Pu, Y., Pan, J., Yao, Y., Ngan, W.Y., Yang, Y., Li, M. and Habimana, O., 2021. Ecotoxicological effects of erythromycin on a multispecies biofilm model, revealed by metagenomic and metabolomic approaches. Environmental Pollution, 276, p.116737.The formation mechanisms of key flavor substances in stinky tofu brine based on metabolism of aromatic amino acids. 10.1016/j.foodchem.2022.133253. PMID:356493101Henry Fok School of Food , Shaoguan UniversityTang Huibrinemass spectrometry assayThe collected samples were thawed on ice, and metabolites were extracted from 20 μL of each sample using 120 μL of precooled 50% methanol buffer. Then the mixture of metabolites was vortexed for 1 min and incubated for 10 min at room temperature, and stored at -20 °C overnight. The mixture was centrifugated at 4,000 g for 20 min, subsequently the supernatant was transferred to 96-well plates. The samples were stored at -80 °C prior to the LC-MS analysis. Pooled quality control (QC) sample were also prepared by combining 10 μL of each extraction mixture.Glycine maxhttps://www.ebi.ac.uk/metabolights/MTBLS2849The acquired I C-MS data pretreatment was performed using XCMS software. Raw data files were converted into mzXML format and then processed using the XCMS, CAMERA and metaX toolbox included in R software. Each ion Was identified by the comprehensive in formation of retention time and m/z. The intensity of each peak was recorded and a three-dimensional matrix containing arbitrarily assigned peak indices (retention time:m/z pairs), sample names (observations) and ion intensity information (variables) was generated.ReplicateFermentation timelokeytang@163.comWinter bamboo shoots, salted-and-sun-dried Chinese cabbage, Lentinula edodes, jellied bean curd, fermented soya beans were used in the process to produce the stinky tofu brine (Fig. S1 of the paper associated to the study). The brine samples that had been fermented for 0, 15, 30, 45, and 60 d (recorded as stb0, stb15, stb30, stb45, and stb60, respectively) were collected.MetabolomicsMetabolomicspooled quality control samplemetabolite profiling assaySCIEX ExionLC ACStinky tofu brinebrineultra high performance liquid chromatographyGlycine maxaromatic amino acidAB SCIEX TripleTOF 5600experimental sampleMetabolomicspooled quality control samplemetabolite profiling assaySCIEX ExionLC ACStinky tofu brinebrineultra high performance liquid chromatographyGlycine maxaromatic amino acidAB SCIEX TripleTOF 5600experimental sampleA TripleTOF 5600 Plus system was used to detect metabolites eluted from the column, in positive and negative ion modes. The curtain gas pressure was set at 30 PSI, the ion source gas1 and gas2 pressure was set at 60 PSI. The interface heater temperature was 650 °C .For the positive-ion mode, and for the negative-ion mode, it was set at -4.5kV.the ion spray floating voltage was set at 5kV.The MS data were acquired in the IDA mode.' The' I OF mass range was 60-1200Da. Survey scans were acquired every 150ms, and as many as 12 product ion scans were collected if the threshold of 1 00 counts/s was exceeded with a 1+ charge state. The total cycle time was fixed at 0.56s. Four time bins were summed for each scan at a pulse frequency of 11 kHz by monitoring the 40 GHz multichannel TDC detector with four-anode/ch annel detection. Dynamic exclusion was set for 4s. During the entire acquisition period, the mass accuracy was calibrated every 20 samples. Furthermore, a QC sample was analyzed every 10 samples to evaluate the stability of the LC-MS.alpha-Irone4-(1-Methylethenyl)benzaldehyde4-HydroxynonenalCorticosteroneRiboflavinADENOSINE28-Hydroxy-14-taraxeren-3-onePhenylalanyl-MethioninePranoprofenNaltrexonePhlorinDG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0)4-Carboxyphenylglycine2-PhenylethanaminiumCamellenodiol2'-DEOXYCYTIDINEINOSINEISOLEUCINEAtropineAcylcarnitine 18:4ReserpineProlyl-Asparagine(S)-p-Mentha-1,8-dien-10-yl acetateTrifolirhizinAnileridineIsovalerylsarcosineSerylisoleucineL-ProlineIBUPROFENValyl-ValineCOSMOSIINSyringic acidStyrene4-AMINOBUTYRIC ACID3-Ethyl-1,2-benzenediolNorecasantalic acidSN-GLYCERO-3-PHOSPHOCHOLINEGabapentinCyclohexylamineRicinoleic acid1-hydroxyhexanoylglycineLeucyl-MethioninePyrophaeophorbide aPseudobaptigeninBIOCHANIN AD-erythro-EritadenineUreidopropionic acid2,4-Diisopropyl-3-methylphenolPREDNISONEN1-ACETYLSPERMINETYRAMINEMethyl 10-undecenoatePHENYLALANINEN-ACETYL-DL-GLUTAMIC ACIDPROLINEdelta9-Tetrahydrocannabinol5-AminopentanalL-ALANINEIsoleucyl-AlanineGUANOSINE4',5,8-Trihydroxyflavanone(2R,3S)-2-methyl-3-propyloxiraneSoyasapogenol CPentaporphyrin IPerillyl alcohol2-trans-6-cis-DodecadienalLinatineValyl-Methionine5-Hydroxymethyl-2-furancarboxaldehydeOleamideIndole-3-propionic acidN1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole5,6-DimethoxyflavoneCer(d18:0/16:0)L-Valine3-DehydroxycarnitineDehydrocarpaine I4-Pyridoxic acidDehydrosoyasaponin I1H-Indole-3-carboxaldehydeIndolelactic acidGuanosineMethyl (2E,6Z)-dodecadienoateCarnosic acid4-AcetamidobutanoateMorphineSuccinyladenosineSM 26:1; SM(d14:0/12:1)KYNURENIC ACIDPerlolyrineCotinine glucuronideGlycerol 1-hexadecanoateOrtho-Hydroxyphenylacetic acidPhenylalanyl-AlanineDehydrocarpaine IIMethyl pentanoateSpermine1-MethylguanineHARMANCer(d18:0/14:0)N-ACETYLGLUTAMATEHypoxanthine6,10,14-Trimethyl-5,9,13-pentadecatrien-2-oneEthylparabenASPARTAMEProstaglandin G2 2-glyceryl EsterCARNITINE3-FORMYLINDOLE4-HYDROXYBENZOYLCHOLINEBenzothiazolePC(18:2(9Z,12Z)/18:2(9Z,12Z))3-Aminosalicylic acidFentanylValyl-TyrosineValyl-ProlineBenzamideSPERMIDINE3-Methylphenylacetic acidLysyl-LeucineN,N-DimethylanilineLysoPC 18:3QUININEQuinolinic acidGUANINELysoPC 18:2LysoPC 18:19,10-DiHODEBENZOTHIAZOLE1-Hydroxy-2-pentanonealpha-MethylphenylalanineCHOLINEAllopurinolIndanoneAdenine11-Dodecenoic acid3-Hydroxy-1,10-bisaboladien-9-oneCortisoneLinoleic acidMG(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)Isobutyric acidIsoleucyl-LeucinePC(16:0/18:2(9Z,12Z))L-Dopa6-allyl-8b-Carboxy-ergoline1-Piperidine carboxylic acidBenzoic acid2-PyrrolidinoneTryptophyl-ValineMethylimidazoleacetic acidDaidzin1H-INDOLE-3-CARBOXYLIC ACIDN-Acetyl-L-phenylalaninePhenylacetic acidNICOTINIC ACIDValyl-PhenylalanineSesquithujene3,4-Dimethyl-5-pentyl-2-furanundecanoic acidTRANS-ORTHO-COUMARIC ACIDGibberellin A87(Z)-13-Hexadecenoic acidNorizalpininDG(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)/0:0)2-Pyrocatechuic acidCitronellic acidSpermidineDOPAMINE3,4-Methylenesebacic acidEthyl (E)-2-dodecenoate2-Aminonaphthalenegamma-GlutamylleucineMono-benzyl phthalateLysoPC 16:0LYSINEUROCANIC ACIDSoyasaponin I9-HOTENorfloxacinUreidoisobutyric acidTryptophyl-IsoleucineDeoxyadenosineUrocanic acidTelmisartanEupolauridineProlyl-Gamma-glutamatebeta-D-Glucopyranosyl-11-hydroxyjasmonic acid2-AcetylpyrroleARGININECorchorifatty acid DDantronTetramethylpyrazine2,4-Hexadienyl isobutyrateISONICOTINIC ACIDDL-PIPECOLINIC ACID27-NorcholestanehexolPANTOTHENATETrehalose12(13)-epoxy-6Z,9Z-octadecadienoic acidSPERMINETHYMINE3-MethoxyanthranilateGlycyrrhetinic acidGuanine3-Methylbut-3-enoic acidMG(0:0/18:2(9Z,12Z)/0:0)Butylparaben2-ArachidonylglycerolLEUPEPTIN HEMISULFATE SALTTYROSINEIndoleacetic acid2-Ethylacrylic acidQuinacridone2-OxohexaneLuteolinCINNAMALDEHYDESalicylic acidBiochanin A4-Hydroxydiphenylamine1-PyrrolineDeoxyeritadenineVALINEValyl-AlanineVulgarone BAdenosine 2',3'-cyclic phosphateVulgarone A(3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraeneDiacetylAlanyl-IsoleucinePC(20:4(8Z,11Z,14Z,17Z)/16:1(9Z))2-PhenylacetamideIndane4'-METHYLGENISTEIN (BIOCHANIN A)3-Methyl-5-pentyl-2-furanundecanoic acid4-HydroxystyreneOXYPURINOLLysoPE 18:3Palmitic amideGerberinolLysoPE 18:1Linoleoyl ethanolamideLysoPE 18:2Dibutyl phthalateGLUTAMIC ACID1-Methyl-2-pyrrolecarboxaldehydeMG(0:0/20:2(11Z,14Z)/0:0)6-Oxopiperidine-2-carboxylic acid(E)-2-ButenalGUANOSINE-3',5'-CYCLIC MONOPHOSPHATE9-HydroxygeraniolPhenylalanyl-Isoleucine2-PiperidinoneTG 36:6; TG(12:2/12:2/12:2)Monooleoylglycerolo-TyrosineTG 36:3; TG(12:1/12:1/12:1)6-Hydroxynicotinic acid1,3-Dihydro-(2H)-indol-2-oneBenzaldehydeIsodigeranylN-(5-Amino-2-hydroxybenzoyl)glycine3-Hydroxy-4-methoxyphenyllactic acidBisphenol A(ent-2alpha,3beta,15beta,16beta)-15,16-Epoxy-2,3-kauranediolIsoleucyl-Gamma-glutamateLysoPE 17:1PARA-AMINOBENZOIC ACIDIsoleucyl-Valine2,4-Heptadecanedione9,10-Epoxyoctadecenoic acidDihydroglyciteinGenistein3'-monoiodo-L-thyronineDimethylbenzimidazoleOxybenzoneADENOSINE 3'-MONOPHOSPHATESoyasaponin IIINANDROLONEIsoleucyl-ThreonineCitalopramL-5-OXOPROLINEThreoninyl-LeucineDihydrothymineMyricolalINDOLE-3-CARBINOLTyrosyl-LeucinePyrrolidinePiperidineDGDG 36:6; DGDG(18:3/18:3)4-Hydroxy-4-(3-pyridyl)-butanoic acidO-DesmethylangolensinMETHIONINEAnigorufonePerillyl acetateMenthadienyl acetate3-Hydroxymandelic acidTyrosyl-Phenylalanine2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CIThymineValyl-Leucine1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one1-Methyladenosine9(10)-EpODEL,L-Cyclo(leucylprolyl)D-ALA-D-ALALysoPE 16:0DaidzeinCer(d18:0/12:0)TRIGONELLINEFlunitrazepamN-ACETYLPUTRESCINEUnderstanding the formation mechanism of the flavor compounds in stinky tofu brine is crucial for controlling the flavor quality of Changsha stinky tofu. Dynamic changes in associated bacteria, enzymes, and differential metabolites in the metabolic pathway of aromatic amino acids in brine were investigated. Results showed that phenol (0.39～89.96 μg/mL), p-cresol (0.19～389.62 μg/mL), indole (1.14～242.97 μg/mL), 3-methylindole (0.14～3.00 μg/mL) were the key flavor substances of brine. The main associated bacteria Clostridiales bacterium SYSU GA17129, Aneurinibacillus aneurinilyticus, and Anaerosalibacter massiliensis were significantly positively correlated with key flavor substances (P < 0.05). The main associated enzymes were transaminase, decarboxylase, and lyase. In summary, phenol and p-cresol were formed by the metabolism of tyrosine and phenylalanine through five reaction chains, and indole and 3-methylindole were formed by the metabolism of tryptophan through one and three reaction chains, respectively.The formation mechanisms of key flavor substances in stinky tofu brine based on metabolism of aromatic amino acids.Tang Hui H, Li Pao P, Chen Lin L, Ma Jin-Kui JK, Guo Hong-Hui HH, Huang Xiao-Chen XC, Zhong Rui-Min RM, Jing Si-Qun SQ, Jiang Li-Wen LWfalseThe Formation of Phenol and Indole Flavor Substances in Stinky Tofu Brine Based on Metabolism of Aromatic Amino AcidsUnderstanding the formation mechanism of the flavor compounds in stinky tofu brine is crucial for controlling the flavor quality of Changsha stinky tofu. Dynamic changes in associated bacteria, enzymes, and differential metabolites in the metabolic pathway of aromatic amino acids in brine were investigated. Results showed that phenol (0.39-89.96 µg/mL), p-cresol (0.19-389.62 µg/mL), indole (1.14-242.97 µg/mL), 3-methylindole (0.14-3.00 µg/mL) were the key flavor substances of brine. The main associated bacteria Clostridiales bacterium SYSU GA17129, Aneurinibacillus aneurinilyticus, and Anaerosalibacter massiliensis were significantly positively correlated with key flavor substances (P < 0.05). The main associated enzymes were transaminase, decarboxylase, and lyase. In summary, phenol and p-cresol were formed by the metabolism of tyrosine and phenylalanine through five reaction chains, and indole and 3-methylindole were formed by the metabolism of tryptophan through one and three reaction chains, respectively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