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Sample Set Information

Title Physcomitrella patens metabolite analysis using stable isotopes
Description Metabolites in the Physcomitrella patens are investigated by using stable isotope labelings. This analysis was performed to estimate the elemental composition with high reliability using the number of stable isotopes incorporated in the compound as an index and to add information to discuss the biosynthetic pathway. The Physcomitrella patens were labeled with 13C, 15N, 18O, and 34S, respectively in the same condition. Following peak picking by using PowerGet, the metabolite list was prepared from unlabeled data and blank data. The isotopic peaks were searched and listed using ShiftedIonsFinder. Moreover, the flavonoid-like peaks were also searched using ShiftedIonsFinder.
Authors Yasuhide Hiraga 1,2, Takeshi Ara 1, Yoshiki Nagashima 1, Nozomu Sakurai 1, Hideyuki Suzuki 1,2, Kota Kera 1,3; 1:Kazusa DNA Research Institute, Japan, 2:Hirata Corporation, Japan, 3:Faculty of Applied Bioscience, Tokyo University of Agriculture, Japan
Reference Hiraga Y, et al, (2020) Plant Biotechnology, 37(3), 377-381.

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Annotation Method Details Information

Title PowerGet annotation
Description 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).

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