Improved Annotation of Untargeted Metabolomics Data through Buffer Modifications That Shift Adduct Mass and Intensity.

ABSTRACT: Annotation of untargeted high-resolution full-scan LC-MS metabolomics data remains challenging due to individual metabolites generating multiple LC-MS peaks arising from isotopes, adducts, and fragments. Adduct annotation is a particular challenge, as the same mass difference between peaks can arise from adduct formation, fragmentation, or different biological species. To address this, here we describe a buffer modification workflow (BMW) in which the same sample is run by LC-MS in both liquid chromatography solvent with ¹⁴NH₃-acetate buffer and in solvent with the buffer modified with ¹⁵NH₃-formate. Buffer switching results in characteristic mass and signal intensity changes for adduct peaks, facilitating their annotation. This relatively simple

SUBMITTER: Lu W 

PROVIDER: S-EPMC7484094 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature