Characterization of Electrospray Ionization Complexity in Untargeted Metabolomic Studies.

ABSTRACT: The annotation of metabolites detected in LC-MS-based untargeted metabolomics studies routinely applies accurate m/z of the intact metabolite (MS1) as well as chromatographic retention time and MS/MS data. Electrospray ionization and transfer of ions through the mass spectrometer can result in the generation of multiple "features" derived from the same metabolite with different m/z values but the same retention time. The complexity of the different charged and neutral adducts, in-source fragments, and charge states has not been previously and deeply characterized. In this paper, we report the first large-scale characterization using publicly available data sets derived from different research groups, instrument manufacturers, LC assays, sample types, and ion mod

SUBMITTER: Nash WJ 

PROVIDER: S-EPMC11238156 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature