Format

Send to

Choose Destination
Sci Rep. 2017 Apr 28;7(1):1243. doi: 10.1038/s41598-017-01390-3.

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

Author information

1
Kazusa DNA Research Institute, Kazusa-kamatari 2-6-7, Kisarazu, Chiba, 292-0818, Japan.
2
Kyoto University, Graduate School of Agriculture, Gokasho, Uji, Kyoto, 611-0011, Japan.
3
KAGOME CO., LTD., Nishitomiyama 17, Nasushiobara, Tochigi, 329-2762, Japan.
4
Kazusa DNA Research Institute, Kazusa-kamatari 2-6-7, Kisarazu, Chiba, 292-0818, Japan. sakurai@kazusa.or.jp.

Abstract

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.

PMID:
28455528
PMCID:
PMC5430893
DOI:
10.1038/s41598-017-01390-3
[Indexed for MEDLINE]
Free PMC Article

Supplemental Content

Full text links

Icon for Nature Publishing Group Icon for PubMed Central
Loading ...
Support Center