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BioMassSpec

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1 week ago

Presence of Emerging Contaminants in UK Honey─Human Pharmaceuticals a Concern for Honeybees? Emerging contaminants can accumulate in water, soils, and crops; however, little is known about the potential exposure to honeybees. Using samples collected surrounding arable farming in Great Britain and nontarget techniques, we identified 119 suspect chemicals in hives. On average, each hive contained 6.8 (±3.01) active ingredients, these included human pharmaceuticals (64%), industrial chemicals (10%), surfactants (8%), and plasticizers (5%). Elevated concentrations of the anti-inflammatory flurandrenolide (582.3 ± 348.4 ng/g), the nonsteroidal anti-inflammatorydrug aspirin (358.2 ± 390.1 ng/g), the fungicide azoxystrobin (298.5 ± 159.9 ng/g), the antihypertensive methyldopa (123.4 ± 60 ng/g), and the anticonvulsant carbamazepine (79.97 ± 54.2 ng/g) were identified. Elevated concentrations of human-origin contaminants of emerging concern (CECs), and their increased frequency in arable areas, indicate that the reuse of contaminated fertilizers contributes to accumulation in hives across English landscapes. Critically, most of these contaminants lack toxicity data for honeybees, making it impossible to assess their acute or chronic risks.

Presence of Emerging Contaminants in UK Honey─Human Pharmaceuticals a Concern for Honeybees? #JAFC #MassSpec pubs.acs.org/doi/10.1021/...

BioMassSpec

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1 week ago

Assessing Digestive Transformations of Withania somnifera Extracts via LC–MS/MS Profiling with a Focus on Bioactive Compounds Withaferin A, Withanolide A, Withanoside IV, and Untargeted Metabolomics Botanical extracts are widely employed as health care agents but lack the rigorous vetting required for FDA-approved pharmaceuticals. Research on phytochemical bioavailability and transformation has mainly focused on liver metabolism and plasma binding, while gastrointestinal and microbiome metabolism studies remain limited. This study combined digestive in vitro assays with mass spectrometry-based metabolomics and molecular networking to analyze metabolites in Withania somnifera leaf and root extracts, along with three known bioactive reference standards: withaferin A, withanolide A, and withanoside IV. Both withaferin A and withanoside IV underwent significant in vitro transformation, while withanolide A remained stable across conditions. Molecular networking revealed that withanolides in the root extract were largely stable, whereas many in the leaf extract were more labile under the assay conditions. Detailed network analysis also enabled the identification of specific metabolite transformations. These findings support the refinement of in vitro models to better predict in vivo behavior in complex botanical mixtures.

Assessing Digestive Transformations of Withania somnifera Extracts via LC–MS/MS Profiling with a Focus on Bioactive Compounds Withaferin A, Withanolide A, Withanoside IV, and Untargeted Metabolomics #JAFC pubs.acs.org/doi/10.1021/...

BioMassSpec

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2 weeks ago

Organophosphate Esters in Breast Milk from Beijing, China Organophosphate esters (OPEs) are employed as flame retardants. Although human and environmental exposure to legacy OPEs is well characterized, data on novel OPEs remain limited. This study examined legacy and novel organophosphate triesters (tri-OPEs) and their metabolites (m-OPEs) in breast milk samples from Beijing, China. Notably, 4-hydroxy triphenyl phosphate (4-OH-TPHP) and butyl diphenyl phosphate (BDPP) were detected in breast milk for the first time. Among the nine most frequently detected tri-OPEs, tris(1-chloro-2-propyl) phosphate (TCIPP), tri-n-butyl phosphate (TNBP), and triethyl phosphate (TEP) dominated (median: 1.45, 0.50, and 0.31 ng/mL), contributing 42%, 18%, and 14%, respectively. The metabolites bis(1-chloro-2-propyl) phosphate (BCIPP) and bis(2-ethylhexyl) phosphate (BEHP) both exhibited the highest median concentration (1.09 ng/mL). The median concentration of six metabolites reached 5.69 ng/mL, which was significantly higher than that of the nine highly detected tri-OPEs (3.34 ng/mL). Although the risk of tri-OPEs is low, elevated m-OPE levels need further studies for risk assessment.

Organophosphate Esters in Breast Milk from Beijing, China #JAFC #MassSpec pubs.acs.org/doi/10.1021/...

BioMassSpec

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2 weeks ago

UHPLC-MS/MS and GNPS Elucidate Gallic Acid Transformation and Accumulation Mechanism in Phyllanthus emblica L. during Hot Air Drying Phyllanthus emblica L. is a fruit with high medicinal and edible value. Its main bioactive component, gallic acid (GA), is significantly increased by hot air drying, yet the underlying chemical mechanism remains unclear. This study investigated the temperature-dependent transformation of phenolics during drying (80–130 °C) using UHPLC-MS/MS and Global Natural Products Social Molecular Networking (GNPS). High-temperature drying (110 to 130 °C) increases the GA content by 13.4–26.9 fold. Integrated metabolomic analysis suggests this accumulation results primarily from two nonenzymatic pathways: the thermal hydrolysis of glucose galloyl derivatives (e.g., glucogallin, digalloylglucose, and trigalloylglucose), and the degradation of glucuronic acid galloyl derivatives (e.g., 2-O-galloylgalactaric acid and monogalloylgalactonolactone). While temperatures >110 °C maximize gallic acid yield, the Maillard reaction products (e.g., 5-HMF) were also promoted. These findings elucidate the chemical mechanism of GA accumulation via ester bond cleavage, providing a scientific basis for optimizing drying protocols to balance medicinal quality and safety.

UHPLC-MS/MS and GNPS Elucidate Gallic Acid Transformation and Accumulation Mechanism in Phyllanthus emblica L. during Hot Air Drying #JAFC pubs.acs.org/doi/10.1021/...

BioMassSpec

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3 weeks ago

Characterization and Comparative Analysis of the Key Aroma Compounds in Selected Kefir and Yogurt Samples by Sensomics Aroma is a key attribute influencing the quality of fermented dairy products. Volatile and odor-active compounds of kefir (SN) and three yogurt samples (S1, S2, and S3) were analyzed using the Sensomi...

Characterization and Comparative Analysis of the Key Aroma Compounds in Selected Kefir and Yogurt Samples by Sensomics #JAFC #MassSpec pubs.acs.org/doi/10.1021/...

BioMassSpec

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3 weeks ago

Identification and Quantitative Analysis of Unusual Unsaturated Fatty Acid Isomers in Fresh and Dry Marine Invertebrates by Covalent Adduct Chemical Ionization Mass Spectrometry Edible marine invertebrates are good sources of omega-3 polyunsaturated fatty acids (PUFA). However, these organisms display complex FA profiles with monounsaturated FA featuring unusual double-bond positions and PUFA containing polymethylene-interrupted configurations. Identifying and quantifying these isomers pose major analytical challenges, particularly when coelution occurs. Covalent adduct chemical ionization mass spectrometry enables de novo identification of unusual PUFA and sensitive quantification of trace and coeluted FA due to its high specificity. In this study, we developed a straightforward method for quantifying coeluted polymethylene-interrupted PUFA without standards or specialized columns and analyzed the FA compositions of three marine invertebrates commonly marketed fresh and dried. A total of 100 FA were identified, including several novel odd-chain monounsaturated FA. Marked interspecies differences were observed for various FA, while drying had a small impact. This work provides new insights into the nutritional values of dry marine invertebrates and introduces a practical approach for PUFA isomer analysis.

Identification and Quantitative Analysis of Unusual Unsaturated Fatty Acid Isomers in Fresh and Dry Marine Invertebrates by Covalent Adduct Chemical Ionization Mass Spectrometry #JAFC pubs.acs.org/doi/10.1021/...

BioMassSpec

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3 weeks ago

Molecular and Sensory Fingerprints of Volatile Polyfunctional Thiols in Riesling Wines Despite their apparent relevance to Riesling wine aroma, volatile polyfunctional thiols remain understudied. This work profiles thiols in a collection of Riesling wines through analytical and sensory approaches. Heart-cutting multidimensional gas chromatography mass spectrometry/olfactometry screening revealed 13 odorous zones of high sensorial relevance, with four thiols unequivocally identified as 3-sulfanylhexan-1-ol, ethyl 3-sulfanylpropionate, ethyl 2-sulfanylpropionate, and trans-2-methyl-3-tetrahydrofuranthiol. Five additional candidate thiols with corresponding odorous zones were confirmed by ultrahigh-performance liquid chromatography quadrupole Orbitrap high-resolution mass spectrometry (UHPLC Orbitrap HRMS). UHPLC Orbitrap HRMS also allowed the quantitation of 12 thiols, as well as the detection of two new monoterpenoid thiols, 1-p-menthene-8-thiol and trans-p-menthane-3-one-8-thiol, in Vitis vinifera wine for the first time. Their odor detection thresholds in model wine were determined as 0.076 and 22.9 ng/L, respectively. Further sensory evaluations demonstrated the contributions to “peachy” and “tropical” notes in Riesling wine through a combination of 3-sulfanylhexan-1-ol and 3-sulfanylheptan-1-ol.

Molecular and Sensory Fingerprints of Volatile Polyfunctional Thiols in Riesling Wines #JAFC #MassSpec pubs.acs.org/doi/10.1021/...

BioMassSpec

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1 month ago

Comprehensive Metabolomic Profiling of Goat Milk across Lactation Stages: Identification of Milk Composition and Stage-Specific Biomarkers Goat milk is highly nutritious and represents an ideal alternative for individuals allergic to cow’s milk proteins. This study investigated changes in milk composition and metabolic profiles of Xinong...

Comprehensive Metabolomic Profiling of Goat Milk across Lactation Stages: Identification of Milk Composition and Stage-Specific Biomarkers #JAFC #MassSpec pubs.acs.org/doi/10.1021/...

BioMassSpec

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1 month ago

Comparative Study of Cation-Exchange Resins for High-Efficiency Preparation of Bovine Lactoferrin and its N-glycomic Analysis by HILIC-MS/MS Bovine lactoferrin (bLf) is an essential additive in infant formula, with its bioactivity closely related to N-glycosylation. Currently, the production cost of lactoferrin remains high. This study compared eight ion-exchange resins and identified DoWex and 732 as optimal for bLf purification. Yields reached 4.46% for DoWex and 5.25% for 732, with purities exceeding 85% for both resins. Isomer-specific N-glycan analysis using HILIC-MS/MS revealed 58 distinct N-glycans in mature bLf, including 28 neutral and 30 acidic glycans, with the acidic N-glycans predominantly modified by α2,6-linked Neu5Ac. The bLf prepared by 732 resin shared >97% of the neutral and >93% of the acidic glycans with that of DoWex. Notably, the price of 732 resin is only one-18th that of DoWex, representing a significant reduction in production costs and making it promising in future large-scale manufacturing. This work facilitates efficient lactoferrin production and provides further studies on the relationships between glycans and their functions.

Comparative Study of Cation-Exchange Resins for High-Efficiency Preparation of Bovine Lactoferrin and its N-glycomic Analysis by HILIC-MS/MS #JAFC pubs.acs.org/doi/10.1021/...

BioMassSpec

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1 month ago

A Broad Mixture of Linear and Branched Perfluoroalkyl Substances (PFAS) in Hay: Results of an Interlaboratory Comparison Poly- and perfluoroalkyl substances (PFAS) are a class of compounds with significant economic impact and various applications since the 1950s. Many PFAS accumulate in the environment and pose a threat...

A Broad Mixture of Linear and Branched Perfluoroalkyl Substances (PFAS) in Hay: Results of an Interlaboratory Comparison #JAFC #MassSpec pubs.acs.org/doi/10.1021/...

BioMassSpec

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1 month ago

Extensive “Heart-Cut” 2D GC-MS/Olfactometry, Complementary to Aroma Extract Dilution Analysis, Odor Activity Value Evaluation, and Aroma Recombination Study, to Assess the Contribution of “Five-Grain” Derived Compounds to Baijiu Aroma Grains are widely used for the fermentation of spirits, including baijiu. Wuliangye is one of the most renowned baijiu brands, fermented from a blend of five grains: sorghum, wheat, corn, rice, and glutinous rice. To understand the aroma contribution of the raw grains to the product quality, the aroma compounds of “five-grain” were comprehensively investigated by aroma extract dilution analysis (AEDA), “heart-cut” 2D gas chromatography–mass spectrometry/olfactometry (2D GC-GC-MS/O), and comprehensive gas chromatography-time-of-flight mass spectrometry (GC × GC-TOFMS). Thirty-four aroma-active compounds identified in the grains, primarily aldehydes, were further investigated using odor activity values (OAVs), aroma recombination, and omission studies. The results demonstrated that (E,E)-2,4-decadienal, 2-acetyl-1-pyrroline, (E,Z)-2,6-nonadienal, (E)-2-nonenal, (E,E)-2,4-nonadienal, trans-4,5-epoxy-2(E)-decenal, hexanal, and methional were the compounds in “five-grain” important to baijiu aroma. Understanding the origin and fate of these compounds will aid in further research and quality control of this renowned baijiu brand.

Extensive “Heart-Cut” 2D GC-MS/Olfactometry, Complementary to Aroma Extract Dilution Analysis, Odor Activity Value Evaluation, and Aroma Recombination Study, to Assess the Contribution of “Five-Grain” Derived Compounds to Baijiu Aroma #JAFC pubs.acs.org/doi/10.1021/...

BioMassSpec

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1 month ago

Development of a New Method for the Absolute Quantification of Selenoproteins in Chicken Serum by Heteroatom-Tagged Proteomics Selenium (Se) is an essential trace element for chickens that develops, through selenoproteins, important physiological functions. Although selenogen expression and Western blot analyses provided valuable information, there is a lack of information about the serum selenoproteome and quantitative data. In this work, we developed a new analytical method for the absolute quantification of selenoproteins and total selenometabolites in chicken serum using heteroatom-tagged proteomics, based on chromatographic separation and Se detection as a “tag” in an atomic detector. The approach was combined with bottom-up proteomics using liquid chromatography coupled to organic mass spectrometry after a tryptic digestion, and selenoprotein W was identified in chicken serum. Our results indicated that the majority of chicken serum Se is as selenoprotein P, followed by selenoprotein W, selenometabolites, glutathione peroxidase, and selenoalbumin. The approach could be a valuable tool to assess Se and selenoprotein status for the optimisation of supplementation strategies to meet the Se requirements of poultry.

Development of a New Method for the Absolute Quantification of Selenoproteins in Chicken Serum by Heteroatom-Tagged Proteomics #JAFC pubs.acs.org/doi/10.1021/...

BioMassSpec

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1 month ago

Liquid Chromatography–Mass Spectrometry Analysis of Microwave-Treated Ovalbumin Enzymatic Product: Molecular Weight Gradient Separation of Allergenic Peptide, Cellular Allergenicity Assessment, and Ep... Combining physical modification with enzymolysis reduces ovalbumin (OVA) allergenicity by disrupting conformational and linear epitopes. Yet hydrolytic-resistant, epitope-containing peptides can retai...

Liquid Chromatography–Mass Spectrometry Analysis of Microwave-Treated Ovalbumin Enzymatic Product: Molecular Weight Gradient Separation of Allergenic Peptide, Cellular Allergenicity Assessment, and Epitope Identification #JAFC pubs.acs.org/doi/10.1021/...

BioMassSpec

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1 month ago

Simultaneous Determination of Glyphosate, Aminomethylphosphonic Acid, and Glufosinate in Green Coffee Beans by LC-MS/MS: Optimization, Validation, and Field Study Despite the widespread use of glyphosate in coffee crops, there is a lack of simple, low-cost, validated methods for detecting glyphosate and related compounds in green coffee beans, the primary expor...

Simultaneous Determination of Glyphosate, Aminomethylphosphonic Acid, and Glufosinate in Green Coffee Beans by LC-MS/MS: Optimization, Validation, and Field Study #JAFC pubs.acs.org/doi/10.1021/...

BioMassSpec

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1 month ago

Global Profiling of Lysine Succinylation Reveals Acetylation Crosstalk Underlying Metabolic Regulation in Chlamydomonas reinhardtii Lysine succinylation is an evolutionarily conserved post-translational modification (PTM) involved in cellular metabolic regulation. Chlamydomonas reinhardtii, a GRAS-certified microalga and emerging ...

Global Profiling of Lysine Succinylation Reveals Acetylation Crosstalk Underlying Metabolic Regulation in Chlamydomonas reinhardtii #JAFC #MassSpec pubs.acs.org/doi/10.1021/...

BioMassSpec

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1 month ago

Biotransformation of Acetaminophen in Rice Phyllosphere: Xenobiotic-Plant-Microbiota Interactions The biotransformation of acetaminophen, a pharmaceutical contaminant widely found in crop produce, in the rice phyllosphere highlights critical xenobiotic-plant-microbiota interactions. This study inv...

Biotransformation of Acetaminophen in Rice Phyllosphere: Xenobiotic-Plant-Microbiota Interactions #JAFC #MassSpec pubs.acs.org/doi/10.1021/...

BioMassSpec

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1 month ago

Traceability of Wild and Farmed Four Major Chinese Carps Using High-Resolution Mass Spectrometry-Based Proteomics Combined with Multivariate Statistical Analysis The escalating demand for traceability and authentication of aquatic products, driven by significant quality and commercial value differences between wild and farmed fish, necessitates applicable analytical strategies. Sequential window acquisition of all theoretical fragment ion mass spectra (SWATH-MS)-based proteomics, along with multivariate statistical analysis, was employed to discriminate wild and farmed populations of the Four Major Chinese Carps: Mylopharyngodon piceus, Ctenopharyngodon idellus, Hypophthalmichthys molitrix, and Hypophthalmichthys nobilis. As a consequence, 24 proteins were identified as discriminators with the model of orthogonal partial least-squares-discriminant analysis (OPLS-DA) and validated by hierarchical clustering analysis (HCA) with visually significant abundance variations between wild and farmed populations. Gene Ontology (GO) annotation additionally revealed that these biomarkers were predominantly involved in energy metabolism and structural development, reflecting molecular adaptations to distinct habitat environments. The applicability of the developed OPLS-DA models to traceability of wild and farmed populations of the Four Major Chinese Carps was also verified by the commercial real-life samples.

Traceability of Wild and Farmed Four Major Chinese Carps Using High-Resolution Mass Spectrometry-Based Proteomics Combined with Multivariate Statistical Analysis #JAFC pubs.acs.org/doi/10.1021/...

BioMassSpec

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2 months ago

Variations in the Proteome along the Yellow Pea Processing Chain Field peas, despite being increasingly used in food processing, have not undergone detailed proteomics characterization, particularly in response to processing. Here, data-independent acquisition (DIA) mass spectrometry was used to measure quantitative proteomics of Pisum sativum L. (cultivar CDC Lewochko) across dehulling and milling, dry fractionation and wet fractionation processing stages. 3692 proteins were identified, of which 1796 were differentially abundant (1% false discovery rate) among the processing conditions, with many varying in distinct clusters. DIA LC-MS/MS allowed analysis of proteome changes at the level of total protein, select subgroups of proteins and individual proteins. This revealed that, in certain cases, the variation in a single protein can drive the apparent change in the entire subgroup. Various structural and techno-functional attributes were also investigated to correlate protein quantities with phenotypic traits. These findings yield quantitative insight into how processing methods, particularly wet extraction, selectively influence protein composition.

Variations in the Proteome along the Yellow Pea Processing Chain #JAFC #MassSpec pubs.acs.org/doi/10.1021/...

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2 months ago

Analytical Quantitation and Confirmation of Cyano Metabolite by High-Resolution Mass Spectrometry: Residue Depletion Study in Shrimp Treated with Nitrofurazone A high-resolution mass spectrometry (HRMS) method was developed and optimized for quantitative and confirmatory analysis of the nitrofurazone (NFZ) cyano metabolite in shrimp. Extraction with 80% acetonitrile: buffer, salting out, and solid phase cartridge cleanup resulted in 87–112% recovery, <10% precision, and good sensitivity with 0.02 ppb limit of quantitation. Current monitoring of unauthorized NFZ use in aquaculture relies upon semicarbazide (SEM) metabolite detection; however, the natural occurrence of SEM in some crustaceans has raised interest for an alternative biomarker. The developed method was used to investigate the suitability of cyano metabolite as an alternate biomarker for unauthorized use of NFZ. In NFZ-incurred shrimp, the cyano metabolite depleted rapidly, with no detection after 6 days, while SEM was detected for at least 20 days. The short-lived stability of cyano metabolite limits its potential for nitrofurazone surveillance in shrimp. However, the method may be adequate for NFZ surveillance in other food animal matrices.

Analytical Quantitation and Confirmation of Cyano Metabolite by High-Resolution Mass Spectrometry: Residue Depletion Study in Shrimp Treated with Nitrofurazone #JAFC pubs.acs.org/doi/10.1021/...

BioMassSpec

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2 months ago

Metabolomic Profiling of Native Yucatan Maizes (Zea mays L.): A Strategy for Harnessing Biodiversity Maize (Zea mays L.) is a globally significant crop. In the Yucatan Peninsula, native races such as Tuxpeo, Dzit Bacal, and Nal Tel exhibit unique genetic diversity and are rich in phenolic compounds. ...

Metabolomic Profiling of Native Yucatan Maizes (Zea mays L.): A Strategy for Harnessing Biodiversity #JAFC #MassSpec pubs.acs.org/doi/10.1021/...

BioMassSpec

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2 months ago

Volatile Profiles of Almonds and Pistachios and Their Sex-Specific Detection by Navel Orangeworm Moths The navel orangeworm (Amyelois transitella) is a major pest of almonds and pistachios in California, causing crop damage and facilitating fungal and mycotoxin contaminations. This study characterized ...

Volatile Profiles of Almonds and Pistachios and Their Sex-Specific Detection by Navel Orangeworm Moths #JAFC #MassSpec pubs.acs.org/doi/10.1021/...

BioMassSpec

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2 months ago

Tandem Mass Spectrometric Analysis and Cross-Species Comparison of Triacylglycerol Regioisomers in Mammalian Milk Milk fats have complex profiles of triacylglycerols (TG) with a significant gap in understanding the species-specific compositions of regioisomers. This study comprehensively analyzed TG regioisomers in milk of eight mammalian species using ultra-high performance liquid chromatography-electrospray ionization tandem mass spectrometry and a calculation algorithm. Distinct TG regioisomer profiles were observed across species, shaped by the phylogenetic status and the structure of digestive tracts (ruminants, pseudo-ruminants, and non-ruminants). The ruminants (cow, goat, and sheep) exhibited highly similar milk TG regioisomeric profiles, while the pseudo-ruminant (camel) showed similar profiles to those of the non-ruminants (dog, horse, human, and pig). The non-ruminants showed a sn-2 abundance of palmitic acid in milk TGs; especially dog and pig milk displayed TG regioisomer profiles close to that of human milk. These findings provide novel insights into cross-species variation in lipid metabolism and the nutritional properties of milk fats, supporting product development for food and early life nutrition.

Tandem Mass Spectrometric Analysis and Cross-Species Comparison of Triacylglycerol Regioisomers in Mammalian Milk #JAFC pubs.acs.org/doi/10.1021/...

BioMassSpec

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2 months ago

First Quantitation of Key Odor-Active Thiols in Flowers of Different Hemp Cultivars Using HPLC-MS/MS This study introduces an HPLC-MS/MS method to quantify four key odor-active compounds─3-methylbut-2-ene-1-thiol, 4-methyl-4-sulfanylpentan-2-one, 3-sulfanylhexyl acetate, and 3-sulfanylhexan-1-ol─in hemp extracts obtained by solvent-assisted flavor evaporation, after derivatization with 4,4′-dithiodipyridine, using a stable isotope dilution assay. Five different hemp cultivars were investigated, and the quantitative results were compared with those obtained with a heart-cut 2D GC-MS method. This work presents the first quantitation of 4-methyl-4-sulfanylpentan-2-one in hemp flowers, as well as the first example of derivatization of 3-methylbut-2-ene-1-thiol and its isotopically substituted standard with 4,4′-dithiodipyridine. The use of isotopically substituted standards ensured robustness and accuracy. The limit of quantification ranged between 97 ng/kg for 3-sulfanylhexan-1-ol and 130 ng/kg for 3-methylbut-2-ene-1-thiol. The quantitative data obtained emphasize the importance of thiols in the overall complex aroma of dried hemp flowers and demonstrate the utility of the developed HPLC-MS/MS methodology for quantifying these odorants at trace levels in complex plant matrices.

First Quantitation of Key Odor-Active Thiols in Flowers of Different Hemp Cultivars Using HPLC-MS/MS #JAFC pubs.acs.org/doi/10.1021/...

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2 months ago

Untargeted Metabolomics Reveals Shared and Unique Metabolites in Bifidobacterium and Lactobacillus Derived Postbiotics The concept of postbiotics has sparked interest in their functions, but their complex composition from various bacterial sources requires further study. Cell-free supernatant (CFS), the most intricate component, needs more research to pinpoint bioactive elements. An untargeted metabolomic analysis identified 3333 metabolites from 14 probiotic strains. This study examined similarities and differences among these strains, finding 1262 metabolites shared across all postbiotics, 62.5% linked to microbial metabolism, mainly amino acids. Principal component analysis revealed notable differences between Bifidobacterium and Lactobacillus CFSs. Bifidobacterium CFS had a higher amino acid and peptide metabolite content (48.44%) compared to Lactobacillus, with a prevalence of glutamic acid peptides. Indole derivatives, crucial for immune modulation via the aryl hydrocarbon receptor, were found in all CFS strains. Notably, 3-indoleacrylic acid was more concentrated in Lactobacillus, while indole-3-lactic acid was more prevalent in Bifidobacterium. This study offers a detailed analysis of postbiotic-active substances, aiding future research.

Untargeted Metabolomics Reveals Shared and Unique Metabolites in Bifidobacterium and Lactobacillus Derived Postbiotics #JAFC #MassSpec pubs.acs.org/doi/10.1021/...

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2 months ago

Determination of Analytical Interferences for 4:2 Fluorotelomer Sulfonic Acid in Multiple Agricultural Matrices During analysis of corn snaplage, fiddleheads, and hay for per- and polyfluoroalkyl substances (PFAS) using a liquid chromatography-tandem mass spectrometry (LC-MS/MS) triple quadrupole method, a series of interferents were observed for 4:2 fluorotelomer sulfonic acid (4:2 FTS, m/z 326.9743). Liquid chromatography high-resolution mass spectrometry (LC-HRMS) and MS/MS were used to identify these interferents as corchorifatty acid F and other complex lipids capable of generating m/z 327.2177. Approaches to differentiate 4:2 FTS from these interferents included HRMS, scheduling alternate transitions in triple quadrupole methods to monitor for the presence of these interferents, and altering the chromatography conditions (e.g., C-18 vs C-18 PFP column). Importantly, reporting these findings and adding these interferents to the PFAS interference list (PIL) for 4:2 FTS raise awareness for the possibility of matrix interferences in these agricultural products and reduce future false positive and/or over-reporting of PFAS in complex samples.

Determination of Analytical Interferences for 4:2 Fluorotelomer Sulfonic Acid in Multiple Agricultural Matrices #JAFC #MassSpec pubs.acs.org/doi/10.1021/...

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3 months ago

High Carbon Wood Ash Impact on Grass Uptake of Per- and Polyfluoroalkyl Substances from Contaminated Agricultural Soils In a one-year greenhouse study, a low-cost high-carbon wood ash was mixed at 1.5, 3.0, and 6.0 wt % into a per- and polyfluoroalkyl substance (PFAS)-contaminated farm soil to evaluate PFAS uptake into...

High Carbon Wood Ash Impact on Grass Uptake of Per- and Polyfluoroalkyl Substances from Contaminated Agricultural Soils #JAFC #MassSpec pubs.acs.org/doi/10.1021/...

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3 months ago

Multiclass Method to Analyze Banned Veterinary Drugs in Casings by LC-MS/MS: A Validation Study According to Regulation (EU) 2021/808 Following the new (EU) regulation 2022/2292 with regard to requirements for the entry into the Union of consignments of food-producing animals and certain goods intended for human consumption, a liquid chromatography–tandem mass spectrometry (LC-MS/MS) method has been optimized to identify and quantify 17 banned veterinary drugs in dry or brined casings from different species. Casings are used to manufacture various meat specialties (sausages,···) in Europe, and it is important to take into account the risk of contamination of these manufactured casings entering the European Union. The metabolites of seven nitrofurans, seven nitroimidazoles, chloramphenicol, and dapsone were simultaneously identified and quantified by the developed standard operating procedure, which was successfully validated according to the criteria of the Commission Implementing Regulation (EU) 2021/808, using the regulatory limits or levels of interest in force in Europe. The reliability of the method has been demonstrated by the analysis of proficiency testing reference materials. Additional data on a challenged nitrofuran marker residue are discussed.

Multiclass Method to Analyze Banned Veterinary Drugs in Casings by LC-MS/MS: A Validation Study According to Regulation (EU) 2021/808 #JAFC pubs.acs.org/doi/10.1021/...

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3 months ago

Genomic and Metabolic Profiling of the Endophytic Streptomyces hygroscopicus OsiSh-2 for Protective Bacterial Chemistry Beneficial endophytic bacteria play crucial roles in enhancing plant growth and are commonly utilized as probiotics. These effects are often mediated by bacterial natural products. In this study, we characterized the biosynthetic potential of Streptomyces hygroscopicus OsiSh-2, an endophytic species isolated from the rice leaf sheath. High-quality genome sequencing revealed 43 putative biosynthetic gene clusters (BGCs), suggesting substantial, yet unexploited, metabolic potential. By employing a one-strain-many-compounds (OSMAC) cultivation strategy, we identified 13 distinct structural scaffolds of natural products, with ten scaffolds directly correlated to known BGCs. These analyses led to the annotation of 82 metabolites. Functional validation further demonstrated that two ansamycin compounds exhibited significant protective and curative effects against rice bacterial leaf blight and wheat Fusarium crown rot. Our findings reveal the vast untapped potential of endophytic Streptomyces and highlight the need for a further comprehensive characterization of their chemical repertoire and associated ecological functions.

Genomic and Metabolic Profiling of the Endophytic Streptomyces hygroscopicus OsiSh-2 for Protective Bacterial Chemistry #JAFC #MassSpec pubs.acs.org/doi/10.1021/...

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3 months ago

Metabolomics and Transcriptomic Analysis Revealed the Mechanism of Yeast Extract Inducing and Regulating the Synthesis of Terpenoids in Hemp Adventitious Roots Hemp has a limited planting scope and low and unstable content of nonpsychogenic cannabinoids, and there is a lack of transcriptional regulation research. The mechanism of yeast extract (YE) regulating the synthesis of nonpsychotropic cannabinoids and other terpenoids was clarified through the integration of plant biotechnology and omics. YE (400 mg/L, 96 h) influenced the defense system and enhanced antioxidant activity in hemp adventitious roots (HARs). YE increased cannabinol, tanshinone IIA, dihydrotanshinone I, and trijuganone B contents in HARs from the bioreactor by 231.52%, 205.86%, 300.55%, and 192.59%, respectively. 106 genes and 32 transcription factor families cooperatively regulated terpenoid synthesis. Meanwhile, CsMYC02 and CsMYC12 were speculated to up-regulate the expression of CsDXS2, CsPT5, and CsCBDAS1 within this pathway. This study provides an efficient and green strategy for nonpsychoactive cannabinoid production and enriches the potential functions of the MYC family in response to YE induction, regulating terpenoid synthesis.

Metabolomics and Transcriptomic Analysis Revealed the Mechanism of Yeast Extract Inducing and Regulating the Synthesis of Terpenoids in Hemp Adventitious Roots #JAFC #MassSpec pubs.acs.org/doi/10.1021/...

BioMassSpec

@realbiomassspec.bsky.social

3 months ago

Characterization and Chemoinformatic Prediction of Retention Indices of Metabolites in Coffee and Plantain Byproduct Flours Using Gas Chromatography–Time-of-Flight Mass Spectrometry This study analyzed chemical metabolites in composite flours (CF) produced from coffee pulp, plantain rachis, and rejected plantain, as well as their changes induced by extrusion. Seventy-two metabolites were identified by gas chromatography–time-of-flight mass spectrometry (GC-QTOF-MS) analysis in an HP-5ms capillary column. Results revealed that extrusion induced a selective modification of the metabolites. Some antinutritional compounds (caffeine, deoxyglucose, and galactosamine) were reduced. These effects contributed to improving the nutritional and functional quality of the CF. The chromatographic information from a dataset of 265 molecules was used to develop a conformation-independent quantitative structure-retention relationship (QSRR) model with good predictive capability (Q2 = 0.945), which was subsequently applied to estimate the retention index of the metabolites. This work provided an approach for metabolite profiling of agro-industrial CF and for predicting the chromatographic properties of new metabolites while advancing the valorization of coffee and plantain byproducts.

Characterization and Chemoinformatic Prediction of Retention Indices of Metabolites in Coffee and Plantain Byproduct Flours Using Gas Chromatography–Time-of-Flight Mass Spectrometry #JAFC pubs.acs.org/doi/10.1021/...