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Database searching
Compound database sea … Database searching
Compound database searching was performed using the accurate mass value and the estimated adduct. The following databases are used: KEGG, KNApSAcK, Human Metabolome Database (HMDB), LipidMAPS, flavonoid database in metabolomics.jp. The UC2 database in the MFSearcher web service (Sakurai et al., 2018, Bioinformatics 34: 698-) was used for rapid cross-database searching and compiling the constitutional isomers in one record.
FlavonoidSearch
Prediction of flavonoid aglycones was conducted by FlavonoidSearch (Akimoto et al., 2017, Sci Rep 7: 1243 ) using MS2 and MS3 spectra in positive mode. The possibility of the peak being a flavonoid is high when a higher hit score, usually larger than 0.3, is observed. Candidates of known flavonoids are listed in the FlavonoidSearch results. are listed in the FlavonoidSearch results.
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