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Sample Set Information

ID SE205
Title Untargeted metabolome analysis of plants (6 species) using LC-MS / LC-MSを用いた植物(6種)のノンターゲットメタボローム解析
Description Untargeted metabolome analyses of plants (6 species) using liquid chromatography-mass spectrometry (LC-MS).

The information on the peaks detected in this study was available at the Plant Metabolome Repository website (


検出されたピークは、植物メタボロームレポジトリ ( から公開されています。

Authors Sakurai N1,2, Suda K1, Hasebe M3, Ishikawa M3, Kohchi T4, Nishihama R4, Nakai A4, Demura T5, Sano R5, Ohtani M6, Ihara A6, Susa F7, Akimoto N1, Hoshi K1, Osawa S1, Ikeda C1, Ozawa K1, Yamada M1, Muneto R1, Shibata D1 (1 Kazusa DNA Research Institute, 2 National Institute of Genetics, 3 National Institute of Basic Biology, 4 Kyoto Univ., 5 Nara Institute of Science and Technology, 6 Tokyo Univ., 7 RIKEN CSRS), Contact: sakurai AT (replace AT with @)

櫻井望1,2、須田邦裕1、長谷部光泰3、石川雅樹3、河内孝之4、西浜竜一4、中井綾4、出村拓5、佐野亮介5、大谷美沙都6、井原あゆみ6、須佐文子7、秋元奈弓1、星久美1、大澤祥子1、池田千晶1、小澤馨史1、山田学1、宗藤玲子1、柴田大輔1(1 かずさDNA研究所, 2 国立遺伝学研究所、3 基礎生物学研究所、4 京都大学、5 奈良先端大学、6 東京大学、7 理研CSRS)



Annotation Method Details Information

Title Characterization by compound database search and FlavonoidSearch
Description Database searching

Compound database searching was performed using the accurate mass value and the estimated adduct. The following databases are used: KEGG, KNApSAcK, Human Metabolome Database (HMDB), LipidMAPS, flavonoid database in The UC2 database in the MFSearcher web service (Sakurai et al., 2018, Bioinformatics 34: 698-) was used for rapid cross-database searching and compiling the constitutional isomers in one record.


Prediction of flavonoid aglycones was conducted by FlavonoidSearch (Akimoto et al., 2017, Sci Rep 7: 1243 ) using MS2 and MS3 spectra in positive mode. The possibility of the peak being a flavonoid is high when a higher hit score, usually larger than 0.3, is observed. Candidates of known flavonoids are listed in the FlavonoidSearch results.



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