MassBank: a public repository for sharing mass spectral data for life sciences

被引：1685

作者：

Horai, Hisayuki ^{[1
]}

Arita, Masanori ^{[1
,2
,3
]}

Kanaya, Shigehiko ^{[4
]}

Nihei, Yoshito ^{[1
]}

Ikeda, Tasuku ^{[1
]}

Suwa, Kazuhiro ^{[2
]}

Ojima, Yuya ^{[1
]}

Tanaka, Kenichi ^{[4
]}

Tanaka, Satoshi ^{[5
,6
]}

Aoshima, Ken ^{[5
,6
]}

Oda, Yoshiya ^{[5
,6
]}

Kakazu, Yuji ^{[1
]}

Kusano, Miyako ^{[3
]}

Tohge, Takayuki ^{[3
]}

Matsuda, Fumio ^{[3
]}

Sawada, Yuji ^{[3
]}

Hirai, Masami Yokota ^{[3
,6
]}

Nakanishi, Hiroki ^{[3
,7
]}

Ikeda, Kazutaka ^{[3
,7
]}

Akimoto, Naoshige ^{[8
]}

Maoka, Takashi ^{[9
,12
]}

Takahashi, Hiroki ^{[4
]}

Ara, Takeshi ^{[10
]}

Sakurai, Nozomu ^{[10
]}

Suzuki, Hideyuki ^{[10
]}

Shibata, Daisuke ^{[10
]}

Neumann, Steffen ^{[11
]}

Iida, Takashi ^{[9
,12
]}

Tanaka, Ken ^{[13
]}

Funatsu, Kimito ^{[14
]}

Matsuura, Fumito ^{[15
]}

Soga, Tomoyoshi ^{[1
]}

Taguchi, Ryo ^{[6
,7
]}

Saito, Kazuki ^{[3
]}

Nishioka, Takaaki ^{[1
]}

机构：

[1] Keio Univ, Inst Adv Biosci, Yamagata 9970035, Japan

[2] Univ Tokyo, Grad Sch Frontier Sci, Chiba 2778561, Japan

[3] RIKEN Plant Sci Ctr, Kanagawa 2300045, Japan

[4] Nara Inst Sci & Technol, Grad Sch Informat Sci, Nara 6300192, Japan

[5] Eisai & Co Ltd, Biomarkers & Personalized Med Core Funct Unit, Eisai Prod Creat Syst, Tsukuba, Ibaraki 3002635, Japan

[6] CREST, JST, Kawaguchi, Saitama 3320012, Japan

[7] Univ Tokyo, Grad Sch Med, Tokyo 1130033, Japan

[8] Kyoto Univ, Grad Sch Pharmaceut Sci, Kyoto 6068501, Japan

[9] Res Inst Prod Dev, Kyoto 6060805, Japan

[10] Kazusa DNA Res Inst, Chiba 2920818, Japan

[11] Leibniz Inst Plant Biochem, D-06120 Halle, Germany

[12] Nihon Univ, Coll Humanities & Sci, Tokyo 1568550, Japan

[13] Toyama Univ, Inst Nat Med, Toyama 9300194, Japan

[14] Univ Tokyo, Grad Sch Engn, Tokyo 1138656, Japan

[15] Fukuyama Univ, Fac Life Sci & Biotechnol, Hiroshima 7290292, Japan

来源：

JOURNAL OF MASS SPECTROMETRY | 2010年 / 45卷 / 07期

基金：

日本科学技术振兴机构;

关键词：

MassBank; public database; distributed database; metabolite; spectral similarity; LIBRARY; SYSTEM;

D O I：

10.1002/jms.1777

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

MassBank is the first public repository of mass spectra of small chemical compounds for life sciences (<3000 Da). The database contains 605 electron-ionization mass spectrometry(EI-MS), 137 fast atom bombardment MS and 9276 electrospray ionization (E51)-MSn data of 2337 authentic compounds of metabolites, 11 545 EI-MS and 834 other-MS data of 10 286 volatile natural and synthetic compounds, and 3045 ESI-MS2 data of 679 synthetic drugs contributed by 16 research groups (January 2010). ESI-MS2 data were analyzed under nonstandardized, independent experimental conditions. MassBank is a distributed database. Each research group provides data from its own MassBank data servers distributed on the Internet. MassBank users can access either all of the MassBank data or a subset of the data by specifying one or more experimental conditions. In a spectral search to retrieve mass spectra similar to a query mass spectrum, the similarity score is calculated by a weighted cosine correlation in which weighting exponents on peak intensity and the mass-to-charge ratio are optimized to the ESI-MS2 data. MassBank also provides a merged spectrum for each compound prepared by merging the analyzed ESI-MS2 data on an identical compound under different collision-induced dissociation conditions. Data merging has significantly improved the precision of the identification of a chemical compound by 21-23% at a similarity score of 0.6. Thus, MassBank is useful for the identification of chemical compounds and the publication of experimental data. Copyright (C) 2010 John Wiley & Sons, Ltd.

引用

页码：703 / 714

页数：12

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