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

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• 作者：Yuji Sawada ; Ryo Nakabayashi ; Yutaka Yamada ; Makoto Suzuki ; Muneo Sato ; Akane Sakata ; Kenji Akiyama ; Tetsuya Sakurai ; Fumio Matsuda ; Toshio Aoki ; Masami Yokota Hirai ; Kazuki Saito
• 关键词：MS/MS ; Metabolomics ; Annotation ; Database ; Similarity search ; MS/MS fragmentation association rule
• 刊名：Phytochemistry
• 出版年：2012
• 出版时间：October, 2012
• 年：2012
• 卷：82
• 期：Complete
• 页码：38-45
• 全文大小：784 K

文摘

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.