RRC ID |
30979
|
著者 |
Sawada Y, Nakabayashi R, Yamada Y, Suzuki M, Sato M, Sakata A, Akiyama K, Sakurai T, Matsuda F, Aoki T, Hirai MY, Saito K.
|
タイトル |
RIKEN tandem mass spectral database (ReSpect) for phytochemicals: a plant-specific MS/MS-based data resource and database.
|
ジャーナル |
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.
|
巻・号 |
82
|
ページ |
38-45
|
公開日 |
2012-10-1
|
DOI |
10.1016/j.phytochem.2012.07.007
|
PII |
S0031-9422(12)00310-X
|
PMID |
22867903
|
MeSH |
Databases, Factual*
Internet
Lotus / metabolism
Metabolomics
Plants / metabolism*
Species Specificity
Tandem Mass Spectrometry*
|
IF |
3.044
|
引用数 |
135
|
WOS 分野
|
PLANT SCIENCES
BIOCHEMISTRY & MOLECULAR BIOLOGY
|
リソース情報 |
ミヤコグサ・ダイズ |
RIL (L. japonicus) |