Electron-activated dissociation (EAD) for the complementary annotation of metabolites and lipids through data-dependent acquisition analysis and feature-based molecular networking, applied to the sentinel amphipod Gammarus fossarum

• DOI: 10.1007/s00216-024-05232-w
• Publication Date: 2024-03-16T06:02:11Z
• Authors: Valentina Calabrese; Thomas Alexandre ...; Davide Degli-Esposti; Arnaud Chaumot; Olivier Geffard; Arnaud Salvador; Yohann Clément; Sophie Ayciriex
• Keywords: Fragmentation

The past decades have marked the rise of metabolomics and lipidomics as -omics sciences which reflect most phenotypes in living systems. Mass spectrometry-based approaches are acknowledged for both quantification identification molecular signatures, latter relying primarily on fragmentation spectra interpretation. However, high structural diversity biological small molecules poses a considerable challenge compound annotation. Feature-based networking (FBMN) combined with database searches currently sets gold standard annotation large datasets. Nevertheless, FBMN is usually based collision-induced dissociation (CID) data, may lead to unsatisfying information. use alternative methods, such electron-activated (EAD), undergoing re-evaluation molecules, it gives access additional routes. In this study, we apply performances data-dependent acquisition mass spectrometry (DDA-MS) under CID EAD along construction, perform extensive crude extracts freshwater sentinel organism Gammarus fossarum. We discuss analytical aspects two modes, general comparison information delivered, compare pathways specific classes compounds, including previously unstudied species. addition, potential constructed improve lipid annotation, compared classic CID-based networks. Our approach has enabled higher confidence annotations finer structure characterization 823 features, metabolites lipids detected G. fossarum extracts.