From MS/MS library implementation to molecular networks: Exploring oxylipin diversity with NEO-MSMS

Oxylipins, small polar molecules derived from the peroxidation of polyunsaturated fatty acids (PUFAs), serve as biomarkers for many diseases and play crucial roles in human physiology and inflammation. Despite their significance, many non-enzymatic oxygenated metabolites of PUFAs (NEO-PUFAs) remain...

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Bibliographic Details
Published in:Scientific data 2024-02, Vol.11 (1), p.193-193, Article 193
Main Authors: Elloumi, Anis, Mas-Normand, Lindsay, Bride, Jamie, Reversat, Guillaume, Bultel-Poncé, Valérie, Guy, Alexandre, Oger, Camille, Demion, Marie, Le Guennec, Jean-Yves, Durand, Thierry, Vigor, Claire, Sánchez-Illana, Ángel, Galano, Jean-Marie
Format: Article
Language:English
Subjects:
639/638/11/296
639/638/11/872
639/705/1046
Analytical chemistry
Biochemistry
Biochemistry, Molecular Biology
Bioengineering
Biomarkers
Chemical Sciences
Chemicals
Chloride
Chromatography
Data Descriptor
Datasets
Fatty acids
Fatty Acids, Unsaturated - analysis
Fatty Acids, Unsaturated - chemistry
Fatty Acids, Unsaturated - metabolism
Free radicals
Gene Library
Humanities and Social Sciences
Humans
Inflammation
Libraries
Life Sciences
Lipids
Mass spectrometry
Mass spectroscopy
Metabolites
multidisciplinary
Oxidation
Oxylipins - analysis
Oxylipins - metabolism
Peroxidation
Polyunsaturated fatty acids
Potassium
Science
Science (multidisciplinary)
Scientific imaging
Tandem Mass Spectrometry - methods
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Summary:Oxylipins, small polar molecules derived from the peroxidation of polyunsaturated fatty acids (PUFAs), serve as biomarkers for many diseases and play crucial roles in human physiology and inflammation. Despite their significance, many non-enzymatic oxygenated metabolites of PUFAs (NEO-PUFAs) remain poorly reported, resulting in a lack of public datasets of experimental data and limiting their dereplication in further studies. To overcome this limitation, we constructed a high-resolution tandem mass spectrometry (MS/MS) dataset comprising pure NEO-PUFAs (both commercial and self-synthesized) and in vitro free radical-induced oxidation of diverse PUFAs. By employing molecular networking techniques with this dataset and the existent ones in public repositories, we successfully mapped a wide range of NEO-PUFAs, expanding the strategies for annotating oxylipins, and NEO-PUFAs and offering a novel workflow for profiling these molecules in biological samples.
ISSN:2052-4463
2052-4463
DOI:10.1038/s41597-024-03034-4