2017年4月
FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry
SCIENTIFIC REPORTS
- 巻
- 7
- 号
- 1
- 開始ページ
- 1243
- 終了ページ
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1038/s41598-017-01390-3
- 出版者・発行元
- NATURE PUBLISHING GROUP
Currently, in mass spectrometry-based metabolomics, limited reference mass spectra are available for flavonoid identification. In the present study, a database of probable mass fragments for 6,867 known flavonoids (FsDatabase) was manually constructed based on new structure-and fragmentation-related rules using new heuristics to overcome flavonoid complexity. We developed the FlavonoidSearch system for flavonoid annotation, which consists of the FsDatabase and a computational tool (FsTool) to automatically search the FsDatabase using the mass spectra of metabolite peaks as queries. This system showed the highest identification accuracy for the flavonoid aglycone when compared to existing tools and revealed accurate discrimination between the flavonoid aglycone and other compounds. Sixteen new flavonoids were found from parsley, and the diversity of the flavonoid aglycone among different fruits and vegetables was investigated.
- リンク情報
- ID情報
-
- DOI : 10.1038/s41598-017-01390-3
- ISSN : 2045-2322
- PubMed ID : 28455528
- Web of Science ID : WOS:000400247600002