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Sample Set Information

ID SE225
Title LC-MS based untargeted metabolome analysis of various samples
Description Compounds in various samples were analyzed using liquid chromatography-mass spectrometry (LC-MS). 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. The data were obtained for the construction of the “Thing Metabolome Repository” website (
Authors Nozomu Sakurai (National Institute of Genetics, Kazusa DNA Research Institute, email: sakurai (at)
Reference The Thing Metabolome Repository family (XMRs): comparable untargeted metabolome databases for analyzing sample-specific unknown metabolites. Sakurai N, Yamazaki S, Suda K, Hosoki A, Akimoto N, Takahashi H, Shibata D and Aoki Y, Nucleic Acids Research Database Issue) 51 (D1): D660-D677 (2023), DOI: 10.1093/nar/gkac1058

Annotation Method Details Information

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 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).


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