RRC ID 30979
Author Sawada Y, Nakabayashi R, Yamada Y, Suzuki M, Sato M, Sakata A, Akiyama K, Sakurai T, Matsuda F, Aoki T, Hirai MY, Saito K.
Title RIKEN tandem mass spectral database (ReSpect) for phytochemicals: a plant-specific MS/MS-based data resource and database.
Journal Phytochemistry
Abstract The fragment pattern analysis of tandem mass spectrometry (MS/MS) has long been used for the structural characterization of metabolites. The construction of a plant-specific MS/MS data resource and database will enable complex phytochemical structures to be narrowed down to candidate structures. Therefore, a web-based database of MS/MS data pertaining to phytochemicals was developed and named ReSpect (RIKEN tandem mass spectral database). Of the 3595 metabolites in ReSpect, 76% were derived from 163 literature reports, whereas the rest was obtained from authentic standards. As a main web application of ReSpect, a fragment search was established based on only the m/z values of query data and records. The confidence levels of the annotations were managed using the MS/MS fragmentation association rule, which is an algorithm for discovering common fragmentations in MS/MS data. Using this data resource and database, a case study was conducted for the annotation of untargeted MS/MS data that were selected after quantitative trait locus analysis of the accessions (Gifu and Miyakojima) of a model legume Lotus japonicus. In the case study, unknown metabolites were successfully narrowed down to putative structures in the website.
Volume 82
Pages 38-45
Published 2012-10
DOI 10.1016/j.phytochem.2012.07.007
PII S0031-9422(12)00310-X
PMID 22867903
MeSH Databases, Factual* Internet Loteae / metabolism Metabolomics Plants / metabolism* Species Specificity Tandem Mass Spectrometry*
IF 3.186
Times Cited 63
WOS Category PLANT SCIENCES BIOCHEMISTRY & MOLECULAR BIOLOGY
Resource
Lotus / Glycine RIL (L. japonicus)