Abstract
MS/MS is a method for highly sensitive and selective detection of metabolites. The MS/MS fragment ion pattern of the metabolite is used for structural characterization. Thus, MS/MS database and data resource will accelerate the identification of diverse phytochemicals. In this study, we introduce a web-based database for MS/MS data of phytochemicals, Riken mass spectrometry (ReSpect, http://spectra.psc.riken.jp/). ReSpect currently contains 8459 records obtained by literature research and measurement of our standard compounds. The records were implemented in compatible format of MassBank (http://www.massbank.jp/) that can accept MS/MS data with its metadata. These data resources are freely available online. The spectrum search with ReSpect can automatically assign query (m/z value and relative intensity with text format) to identical/similar records with MS/MS similarity. The similarity scores between query and records are calculated using cosine similarity algorithm with user defined threshold. As the future work, we will obtain MS/MS-based large-scale annotations of un-targeted metabolomics that aid in the elucidation of phytochemical diversity.
