Scientific Data (Feb 2024)

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

  • Anis Elloumi,
  • Lindsay Mas-Normand,
  • Jamie Bride,
  • Guillaume Reversat,
  • Valérie Bultel-Poncé,
  • Alexandre Guy,
  • Camille Oger,
  • Marie Demion,
  • Jean-Yves Le Guennec,
  • Thierry Durand,
  • Claire Vigor,
  • Ángel Sánchez-Illana,
  • Jean-Marie Galano

DOI
https://doi.org/10.1038/s41597-024-03034-4
Journal volume & issue
Vol. 11, no. 1
pp. 1 – 14

Abstract

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Abstract 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.