From MS/MS library implementation to molecular networks: Exploring oxylipin diversity with NEO-MSMS.
Anis ElloumiLindsay Mas-NormandJamie BrideGuillaume ReversatValérie Bultel-PoncéAlexandre GuyCamille OgerMarie DemionJean-Yves Le GuennecThierry DurandClaire VigorÁngel Sánchez-IllanaJean-Marie GalanoPublished in: Scientific data (2024)
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.
Keyphrases
- ms ms
- tandem mass spectrometry
- high resolution
- ultra high performance liquid chromatography
- healthcare
- high performance liquid chromatography
- liquid chromatography
- endothelial cells
- simultaneous determination
- mental health
- electronic health record
- oxidative stress
- primary care
- gas chromatography
- liquid chromatography tandem mass spectrometry
- machine learning
- mass spectrometry
- nitric oxide
- single molecule
- deep learning
- drug induced
- solid phase extraction
- quality improvement
- single cell
- data analysis
- adverse drug