Product ion isotopologue pattern: A tool to improve the reliability of elemental composition elucidations of unknown compounds in complex matrices

Kaufmann, Anton; Walker, Stephen; Mol, G.

doi:10.1002/rcm.7476

Cited by 5 publications

(4 citation statements)

References 19 publications

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“…As previously observed, selective fragmentation of heavy isotopologues gives rise to fragment spectra that exhibit “splitting”. 46 The relative intensities of these split peaks differ in unlabeled and labeled samples, showing that heavy isotopes (arising from the natural abundance of 13 C in the unlabeled sample) are distributed differently. We hope in future work to develop a framework for quantitative analysis of these differences in order to precisely assess the degree to which different parts of secondary metabolites such as cephalotaxine are labeled.…”

Section: Resultsmentioning

confidence: 99%

D₂O Labeling to measure active biosynthesis of natural products in medicinal plants

et al. 2018

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Plant natural products have served as a prominent source of medicines throughout human history, and are still used today as clinically-approved pharmaceuticals. However, many medicinal plants that produce useful compounds are slow-growing or recalcitrant to cultivation, making it difficult to investigate the underlying genetic/enzymatic machinery responsible for biosynthesis. To better understand the metabolism of bioactive natural products in slow-growing medicinal plants, we used D2O labeling and LC-MS-based metabolomics to explore the biosynthesis of medically-relevant alkaloids in three plant species. Our results provide evidence for sites of active biosynthesis for these alkaloids, and demonstrate that D2O labeling can be used as a general method to determine sites of active secondary metabolism over relatively short time scales. We anticipate that these results will facilitate discovery of complete metabolic pathways for plant natural products of medicinal importance, especially for approaches that rely upon transcriptomics and knowledge of active metabolism to identify biosynthetic enzymes.

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Section: Resultsmentioning

confidence: 99%

D₂O Labeling to measure active biosynthesis of natural products in medicinal plants

et al. 2018

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“…As already described in the section on materials and methods, in this research, we chose to outline a more rigorous additional criterion, which contributes additional information in the identification and increase of selectivity/specificity by reducing the number of false–positive results. Although some analytes demonstrate similar retention times, the application of UHPLC combined with other information aimed at identifying these substances, such as MS/MS fragmentation data (at least two) [ 46 ] and an isotopological pattern [ 90 ], obtained by the Q-Exactive MS system in Full-MS mode, with an established mass resolution of 35,000 combined with a mass resolution of 17,500 FWHM in the directed AIF mode, demonstrated enough selectivity to measure an m/z with four decimal places, as well as meeting the identification points recommended by the European Union.…”

Section: Discussionmentioning

confidence: 99%

Critical Evaluation of Two Qualitative Analytical Approaches for Multiclass Determination of Veterinary Drugs in Bovine Muscle Using UHPLC-Q-Orbitrap: The Wind of Change in Brazilian Monitoring

Paula

Gondim

Schmidt³

et al. 2023

Molecules

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Food safety is recognized as a main requirement for consumers, food industries, and official laboratories. Here, we present the optimization and screening qualitative validation of two multianalyte methods in bovine muscle tissues by ultra-high-performance liquid chromatography coupled to high-resolution mass spectrometry with an Orbitrap-type analyzer, operated with a heated ionization source in positive and negative mode. This aims for not only the simultaneous detection of veterinary drugs regulated in Brazil but also the prospection of antimicrobials not yet monitored. Two different sample preparation procedures were applied: method A—generic solid-liquid extraction with 0.1% formic acid (v/v) in an aqueous solution of EDTA 0.1% (w/v)—acetonitrile-methanol (1:1:1, v/v/v), followed by an additional ultrasound-assisted extraction and method B—QuEChERS. In both procedures, selectivity showed satisfactory conformity. From a detection capability (CCβ) equivalent to ½ the maximum residue limit, >34% of the analyte resulted in a false positive rate of <5%, preponderant by the QuEChERS method, which exhibited a higher yield of the sample. The results showed the potential application of both procedures in the routine analysis of foods by official laboratories, enabling the expansion of this methodological portfolio as well as its analytical scopes, thus optimizing the control of residues of veterinary drugs in the country.

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“…Kaufmann et al (2016) propose a novel instrumental method using interpretation of ion abundance ratios to elucidate the structures of unknown compounds. Using differences in daughter ion intensities obtained from fragmenting isotopic parent ions (masses A and A+1) at narrow and wide isolation windows, losses of the heavier isotopes during fragmentation can be observed.…”

Section: Methodsmentioning

confidence: 99%

Detection, Occurrence and Fate of Emerging Contaminants in Agricultural Environments

Snow¹,

Cassada²,

Larsen³

et al. 2017

Water Environment Research

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A total of 79 papers published in 2016 were reviewed ranging from detailed descriptions of analytical methods, to fate and occurrence studies, to ecological effects and sampling techniques for a wide variety of emerging contaminants likely to occur in agricultural environments. New methods and studies on veterinary pharmaceuticals, steroids, antibiotic resistance genes, cyanotoxins, and potential effects of biochar use in agricultural environments continue to expand our knowledge base on the occurrence and potential impacts of these compounds. This review is divided into the following sections: Introduction, Analytical Methods, Steroid Hormones, Anthelmintics, Antibiotic Fate and Occurrence, Antibiotic Resistance Genes, Cyanotoxins, and Implications of Biochar in Agricultural Environments.

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Product ion isotopologue pattern: A tool to improve the reliability of elemental composition elucidations of unknown compounds in complex matrices

Cited by 5 publications

References 19 publications

D₂O Labeling to measure active biosynthesis of natural products in medicinal plants

D₂O Labeling to measure active biosynthesis of natural products in medicinal plants

Critical Evaluation of Two Qualitative Analytical Approaches for Multiclass Determination of Veterinary Drugs in Bovine Muscle Using UHPLC-Q-Orbitrap: The Wind of Change in Brazilian Monitoring

Detection, Occurrence and Fate of Emerging Contaminants in Agricultural Environments

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Product ion isotopologue pattern: A tool to improve the reliability of elemental composition elucidations of unknown compounds in complex matrices

Cited by 5 publications

References 19 publications

D2O Labeling to measure active biosynthesis of natural products in medicinal plants

D2O Labeling to measure active biosynthesis of natural products in medicinal plants

Critical Evaluation of Two Qualitative Analytical Approaches for Multiclass Determination of Veterinary Drugs in Bovine Muscle Using UHPLC-Q-Orbitrap: The Wind of Change in Brazilian Monitoring

Detection, Occurrence and Fate of Emerging Contaminants in Agricultural Environments

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D₂O Labeling to measure active biosynthesis of natural products in medicinal plants

D₂O Labeling to measure active biosynthesis of natural products in medicinal plants