Adduct annotation in liquid chromatography/high-resolution mass spectrometry to enhance compound identification.

ABSTRACT: Annotation and interpretation of full scan electrospray mass spectra of metabolites is complicated by the presence of a wide variety of ions. Not only protonated, deprotonated, and neutral loss ions but also sodium, potassium, and ammonium adducts as well as oligomers are frequently observed. This diversity challenges automatic annotation and is often poorly addressed by current annotation tools. In many cases, annotation is integrated in metabolomics workflows and is based on specific chromatographic peak-picking tools. We introduce mzAdan, a nonchromatography-based multipurpose standalone application that was developed for the annotation and exploration of convolved high-resolution ESI-MS spectra. The tool annotates single or multiple accurate mass spectra using a customizable adduct ann

SUBMITTER: Stricker T 

PROVIDER: S-EPMC7806579 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature