RIKEN tandem mass spectral database (ReSpect) for phytochemicals: a plant-specific MS/MS-based data resource and database.

By Y. Sawada, Ryo Nakabayashi, Yutaka Yamada, Makoto Suzuki, Muneo Sato, A. Sakata, Kenji Akiyama, Tetsuya Sakurai, Fumio Matsuda, T. Aoki and 2 more. Phytochemistry, 2012

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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.

Subfields: Molecular Biology, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/a90c1f687e12fb3d2e7154de83b8b09b18f0d8e0

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Citations in the corpus

Software Tools and Approaches for Compound Identification of LC-MS/MS Data in Metabolomics (2018, methodology): “[53] MSn Multiple stage MSn GNPS [54] MS/MS Community database ReSpect [55] MS/MS, RT Plant metabolomics database In terms of coverage, up to 400 metabolites were identiﬁed from NIST plasma reference standards utilizing multiple platforms and database matching [56].”