Using Accurate Mass Gas Chromatography-Mass Spectrometry with the MINE Database for Epimetabolite Annotation.

ABSTRACT: Mass spectrometry-based untargeted metabolomics often detects statistically significant metabolites that cannot be readily identified. Without defined chemical structure, interpretation of the biochemical relevance is not feasible. Epimetabolites are produced from canonical metabolites by defined enzymatic reactions and may represent a large fraction of the structurally unidentified metabolome. We here present a systematic workflow for annotating unknown epimetabolites using high resolution gas chromatography-accurate mass spectrometry with multiple ionization techniques and stable isotope labeled derivatization methods. We first determine elemental formulas, which are then used to query the "metabolic in-silico expansion" database (MINE DB) to obtain possible molecular structures that are

SUBMITTER: Lai Z 

PROVIDER: S-EPMC8168919 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature