Traceable analysis of multiple-stage mass spectra through precursor-product annotations

Abstract

We present a wiki-based interface for multiple-stage mass spectra with molecular structures and their physicochemical properties. Spectra for 453 metabolites were measured on QqTOF-MSn and their ion peaks were annotated with consideration of fragmentation patterns, especially bond cleavages. The resulting information was classified on wiki pages, where related molecular formulas and their relationships were likewise accumulated. Each page is rendered with search operation(s) using formulas as keys, and related information is automatically updated as database (http://massbank.jp/), is available at http://metabolomics.jp/wiki/Index:MassBank.