Journal Article FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry.

Akimoto, Nayumi  ,  Ara, Takeshi  ,  Nakajima, Daisuke  ,  Suda, Kunihiro  ,  Ikeda, Chiaki  ,  Takahashi, Shingo  ,  Muneto, Reiko  ,  Yamada, Manabu  ,  Suzuki, Hideyuki  ,  Shibata, Daisuke  ,  Sakurai, Nozomu

72017-04-28 , Springer Nature
ほぼすべてのフラボノイドを検出する技術を開発--植物の機能性成分の研究が加速. 京都大学プレスリリース. 2017-05-08.
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.

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