SE198:/AM1

Sample Set Information

ID	SE198
Title	Untargeted metabolome analysis of 15N- or 34S-labeled plants (lettuce) / 15Nまたは34S全標識した植物のLC-MSメタボローム解析（レタス）
Description	Untargeted metabolome analyses of lettuce were performed using liquid chromatography – mass spectrometry (LC-MS). This data acquisition aims at an improvement of peak annotation by using plant samples that were fully labeled with stable isotope 15N or 34S. Two lettuce varieties, Leaf Lettuce Green and King Crown were used. The information of the peaks detected in Leaf Lettuce Green was available at the Plant Metabolome Repository website (http://metabolites.in/plants). 15Nおよび34Sで全標識した植物試料を用いることで、液体クロマトグラフィー-質量分析（LC）で検出される化合物ピークの推定を向上させることを目的として、ノンターゲットメタボローム解析を行った。 植物試料として、二種類のレタス（リーフレタスグリーンおよびキングクラウン）を用いた。 リーフレタスグリーンで検出されたピークは、植物メタボロームレポジトリ (http://metabolites.in/plants) から公開されている。
Authors	Sakurai N1,2, Suda K1, 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), Contact: sakurai AT nig.ac.jp (replace AT with @) 櫻井望1,2、須田邦裕1、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）
Reference
Comment

Annotation Method Details Information

ID	AM1
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 metabolomics.jp. 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. FlavonoidSearch 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.
Comment_of_details