| AM Description
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In annotation process, KEGG, KNApSAcK, Lip … In annotation process, KEGG, KNApSAcK, LipidMAPS and HMDB are used for primary database search. Peaks with no hit to these databases are then selected to secondary search using ExactMassDB-HR2 databases. After the database search processes, each database hits are manually checked to assign a compound name or compound category name. In case of no compound name or compound category name can assign, predicted molecular formulas are used for the annotation. Peaks without predicted molecular formula are assigned as "unidentified" peak. Flavonoid derivatives were further searched by ShiftedIonsFinder which predicts the modification variation of several flavonoid aglycon regardless of compound database (Kera et al. 2014). Xylosylation (Xyl) (C5H8O4, m/z 132.04226), glucosylation (Glc) (C6H10O5, m/z 162.05282), rhamnosylation (Rha) (C6H10O4, m/z 146.05791), glucuronidation (GlcUA) (C6H8O6, m/z 176.03209), cinnamoylation (Cinnamoyl) (C9H6O1, m/z 130.04186), coumaroylation (Coumaroyl) (C9H6O2, m/z 146.03678), caffeoylation (Caffeoyl) (C9H6O3, m/z 162.03169), feruloylation (Feruloyl) (C10H8O3, m/z 176.04734) and malonylation (Malonyl) (C3H2O3, m/z 89.0003939) were selected as modification groups and the parameters were as same as previously (Kera et al. 2018). as same as previously (Kera et al. 2018).
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