An untargeted metabolomic workflow to improve structural characterization of metabolites.

ABSTRACT: Mass spectrometry-based metabolomics relies on MS(2) data for structural characterization of metabolites. To obtain the high-quality MS(2) data necessary to support metabolite identifications, ions of interest must be purely isolated for fragmentation. Here, we show that metabolomic MS(2) data are frequently characterized by contaminating ions that prevent structural identification. Although using narrow-isolation windows can minimize contaminating MS(2) fragments, even narrow windows are not always selective enough, and they can complicate data analysis by removing isotopic patterns from MS(2) spectra. Moreover, narrow windows can significantly reduce sensitivity. In this work, we introduce a novel, two-part approach for performing metabolomic identifications that addresses these issues.

SUBMITTER: Nikolskiy I 

PROVIDER: S-EPMC3983953 | biostudies-literature | 2013 Aug

REPOSITORIES: biostudies-literature