title: RIKEN tandem mass spectral database (ReSpect) for phytochemicals: a plant-specific MS/MS-based data resource and database.
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.
authors.affiliation: RIKEN Plant Science Center, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa, Japan.
authors.forename: Yuji
authors.initials: Y
authors.lastname: Sawada
authors.forename: Ryo
authors.initials: R
authors.lastname: Nakabayashi
authors.forename: Yutaka
authors.initials: Y
authors.lastname: Yamada
authors.forename: Makoto
authors.initials: M
authors.lastname: Suzuki
authors.forename: Muneo
authors.initials: M
authors.lastname: Sato
authors.forename: Akane
authors.initials: A
authors.lastname: Sakata
authors.forename: Kenji
authors.initials: K
authors.lastname: Akiyama
authors.forename: Tetsuya
authors.initials: T
authors.lastname: Sakurai
authors.forename: Fumio
authors.initials: F
authors.lastname: Matsuda
authors.forename: Toshio
authors.initials: T
authors.lastname: Aoki
authors.forename: Masami Yokota
authors.initials: MY
authors.lastname: Hirai
authors.forename: Kazuki
authors.initials: K
authors.lastname: Saito
mesh_terms: D016208:Databases, Factual; D020407:Internet; D000070116:Lotus / Q000378:metabolism; D055432:Metabolomics; D010944:Plants / Q000378:metabolism*; D013045:Species Specificity; D053719:Tandem Mass Spectrometry