SE229:/AM1

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Sample Set Information

ID	SE229
Title	LC-MS based untargeted metabolome analysis of Oryza
Description	Compounds in the Oryza species were analyzed using liquid chromatography-mass spectrometry (LC-MS) in a untargeted manner. The same analytical conditions are applied to all samples. Therefore, the compound peaks can be compared to each other by the mass values, the retention time of the LC, and the CID mass spectrum.
Authors	Yutaka Sato (National Institute of Genetics), Nozomu Sakurai (National Institute of Genetics, Kazusa DNA Research Institute, email: sakurai (at) kazusa.or.jp)
Reference
Comment

ID	AM1
Title	Characterization by compound database search and FlavonoidSearch
Description	- 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).
Comment_of_details