| AM Description
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- Compound database search
Following dat … - Compound database search
Following databases are used: KEGG COMPOUND (Kanehisa et al., Nucleic Acids Res 44: D457-D462, 2016), KNApSAcK (Afendi et al., Plant Cell Physiol 53: e1, 2012), Human Metabolome Database (HMDB, Wishart et al., Nucleic Acids Res 41: D801-807, 2013), LIPID MAPS (Fahy et al., J Lipid Res 50: S9-14, 2009), and the flavonoid database in the web site http://metabolomics.jp/wiki/Category:FL. The UC2 database in the MFSearcher web service (Sakurai et al., Bioinformatics 34: 698-700, 2018) was used for rapid cross-database searching and compiling the constitutional isomers in one record. A 20 ppm mass tolerance was applied because the mass detection accuracy may become lower (approx. 16 ppm) in lower intensity peaks less than m/z 200 detected in ESI negative mode, although the accuracy is less than 5 ppm in usual cases.
- Prediction of flavonoid aglycones
Prediction of flavonoid aglycone based on the MS/MS spectrum was performed for the positive ion peaks using FlanovoidSearch system (Akimoto et al., Scientific Reports 7: 1243, 2017). et al., Scientific Reports 7: 1243, 2017).
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