Interference of endogenous benzoic acid with the signatures of sulfonic acid derivatives and carbohydrates in fermented dairy products

Jia, Wei; Wang, Xin; Shi, Lin

doi:10.1016/j.fmre.2022.09.033

Cited by 10 publications

(5 citation statements)

References 49 publications

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“…Diagnostic parent ions and product ions are used not only to capture fragment fragmentation pathways and obtain a comprehensive understanding of metabolite chemistry but also to “FISh” for compounds with similar structures . A metabolite named l -tyrosine as an example was obtained by selecting the accurate mass, RT, and MS/MS fragments of the goat sausage sample peak, as well as comparison with databases . Its molecular formula is C 9 H 11 NO 3 , with m / z = 182.08166 and an RT of 4.09 min.…”

Section: Results and Discussionmentioning

confidence: 99%

“…After sample preparation, 10 μL of supernatant from each sample was homogeneously mixed to obtain quality control samples (QCs), which were analyzed together with other samples to correct for accuracy and reproducibility during the analysis. Q-Orbitrap high-resolution MS system was used to identify metabolites in the samples . The system was performed using an UltiMate 3000 ultraperformance liquid chromatography instrument coupled to a C18 column (USA Thermo Fisher Scientific, 5 μm, 2.1 mm × 100 mm).…”

Section: Materials and Methodsmentioning

confidence: 99%

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Molecular Mechanism of ε-Polylysine Treatment of Animal-Derived Foods: Glycine Amidinotransferase Activity Implicates Upregulation of l-Arginine and Creatine

Jia,

Zhu

2023

J. Agric. Food Chem.

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ε-Polylysine is a novel food preservative approved by the U.S. Food and Drug Administration (FDA), yet the mechanism of its effect on animal-derived foods remains unclear. Assessment of the effect of preservatives on goat meat products is necessary. Herein, metabolite accumulation and protein expression of ε-polylysine (0.025%, w/w) spiked with goat meat were investigated by nontarget metabolomics and proteomics combined with ultrahigh performance liquid chromatography quadrupole-Orbitrap high-resolution-mass spectrometry (UHPLC-Q-Orbitrap HRMS) in a simulated in vitro digestion model. The amino side chain of ε-polylysine increased the activity of glycine aminotransferase due to its nucleophilic nature, inducing a significant upregulation of l-arginine (0.43–0.72 mg kg–1) and creatine (3.98–6.89 mg kg–1), with an improvement in muscle quality of goat meat. Downregulation of enzyme phenylalanine hydroxylase expression led to upregulation of l-phenylalanine (2.26–3.25 mg kg–1) and l-tyrosine (0.98–1.29 mg kg–1). Collectively, this study first revealed the biochemical mechanism of ε-polylysine in goat meat products, which makes available new prospects for more accurate use of ε-polylysine in animal-derived foods.

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Section: Results and Discussionmentioning

confidence: 99%

Section: Materials and Methodsmentioning

confidence: 99%

Molecular Mechanism of ε-Polylysine Treatment of Animal-Derived Foods: Glycine Amidinotransferase Activity Implicates Upregulation of l-Arginine and Creatine

Jia,

Zhu

2023

J. Agric. Food Chem.

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“…Quality control (QC) samples were prepared from all samples in equal parts and injected in a randomized order to examine the steadiness of the analytical platform and corrected the inter- and intrabatch variation through LOESS normalization method along the batches …”

Section: Materials and Methodsmentioning

confidence: 99%

3D-MPEA: A Graph Attention Model-Guided Computational Approach for Annotating Unknown Metabolites in Interactomics via Mass Spectrometry-Focused Multilayer Molecular Networking

Fan,

Jia

2024

Anal. Chem.

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The spectral matching strategy of MS2 fragment spectrograms serves as a ubiquitous method for compound characterization within the matrix. Nevertheless, challenges arise due to the deficiency of distinctions in spectra across instruments caused by coelution peak-derived fragments and incompleteness of the current spectral reference database, leading to dilemma of multidimensional omics annotation. The graph attention model embedded with long short-term memory was proposed as an optimized approach involving integrating similar MS2 spectra into molecular networks according to the isotopic ion peak cluster spacing features to collapse diverse ion species and expand the spectral reference library, which efficiently evaluated the substance capture capacity to 123.1% than classic substance perception tactics. The versatility and utility of the established annotation procedure were showcased in a study on the stimulation of pork mediated by 2,2-bis(4-hydroxyphenyl)propane and enabled the global metabolite annotation from knowns to unknowns at metabolite-lipid-protein level. On the spectra for which in silico extended spectral library search provided a group truth, 83.5−117.1% accuracy surpassed 1.2−14.3% precision after manual validation. β-Ala-His dipeptidase was first evidenced as the critical node related to the transformation of α-helical (36.57 to 35.74%) to random coil (41.53 to 42.36%) mediated by 2,2-bis(4-hydroxyphenyl)propane, ultimately triggering an augment of catalytic performance, inducing a series of oxidative stress, and further intervening in the availability of animal-derived substrates. The integration of ionic fragment feature networks and long short-term memory models allows the effective annotation of recurrent unknowns in organisms and the deciphering of unacquainted matter in multiomics.

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“…For untargeted metabolomic data sets as per UHPLC-Q-Orbitrap HRMS-MS/MS, multicharge spectra were obtained via Xcalibur software (Thermo Scientific). Based on our published joint strategy for quantification and high-confidence annotation of metabolites, − the untargeted UHPLC-Q-Orbitrap HRMS-MS/MS data sets were configured for the MS/MS spectrum and chromatographic peak selection. Nonlinear regression modeling in terms of meta-intensities of “test meals samples: complex selenium-biofortified rice samples before and after HTHP processing” according to t test-nonparametric tests and one-way analysis of variance (ANOVA)-multiple comparisons were applied with GraphPad Prism to observe the differences between sample groups.…”

Section: Methodsmentioning

confidence: 99%

Se-Pair Search for Deciphering Selenium-Encoded Peptide and a Pyrolysis-Thermolysis Dietary Model for Minimizing Loss of “KKSe(M)R” during Processing

Wang,

Jia

2024

J. Agric. Food Chem.

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Dietary deficiency of selenium is a global health hazard. Supplementation of organic selenopeptides via food crops is a relatively safe approach. Selenopeptides with heterogeneous selenium-encoded isotopes or a poorly fragmented peptide backbone remain unidentified in site-specific selenoproteomic analysis. Herein, we developed the Se-Pair Search, a UniProtKB-FASTA-independent peptide-matching strategy, exploiting the fragmentation patterns of shared peptide backbones in selenopeptides to optimize spectral interpretation, along with developing new selenosite assignment schemes (steps 1–3) to standardize selenium-localization data reporting for the selenoproteome community and thereby facilitating the discovery of unexpected selenopeptides. Using selenium-biofortified rice under cooking, fermentation, and high-temperature and high-pressure processing conditions as a pyrolysis-thermolysis dietary model, we probed the single-molecule-level kinetic evolution of the novel selenopeptide “KKSe(M)R” with qual-quantitative information on graph-theory-oriented localization calculations, abundance patterns, activation energy, and rate constants at a selenoproteome-wide scale. We ground-truth-annotated thirteen pyrolysis-thermolysis products and inferred four pyrolysis-thermolysis pathways to characterize the formation reactivity of the main intermediate variables of KKSe(M)R and constructed an advanced probe-type ultrasound technique prior to pyrolysis-thermolysis conditions for minimizing loss of KKSe(M)R during processing. Importantly, we reveal the unappreciated pyro-excitation diversion of KKSe(M)R at pyrolysis-thermolysis time and temperature matrices. These findings provide pioneering theoretical guidance for controlling dietary selenium supplementation within the safety thresholds.

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Interference of endogenous benzoic acid with the signatures of sulfonic acid derivatives and carbohydrates in fermented dairy products

Cited by 10 publications

References 49 publications

Molecular Mechanism of ε-Polylysine Treatment of Animal-Derived Foods: Glycine Amidinotransferase Activity Implicates Upregulation of l-Arginine and Creatine

Molecular Mechanism of ε-Polylysine Treatment of Animal-Derived Foods: Glycine Amidinotransferase Activity Implicates Upregulation of l-Arginine and Creatine

3D-MPEA: A Graph Attention Model-Guided Computational Approach for Annotating Unknown Metabolites in Interactomics via Mass Spectrometry-Focused Multilayer Molecular Networking

Se-Pair Search for Deciphering Selenium-Encoded Peptide and a Pyrolysis-Thermolysis Dietary Model for Minimizing Loss of “KKSe(M)R” during Processing

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