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

Journal of Mass Spectrometry - Tập 45 Số 7 - Trang 703-714 - 2010
Hisayuki Horai1, Masanori Arita2,1,3, Shigehiko Kanaya4, Yoshito Nihei1, Tasuku Ikeda1, Kazuhiro Suwa2, Yuya Ojima1, Kenichi Tanaka4, Satoshi Tanaka5,6, Ken Aoshima5,6, Yoshiya Oda5,6, Yuji Kakazu1, Miyako Kusano3, Takayuki Tohge3, Fumio Matsuda3, Yuji Sawada6,3, Masami Yokota Hirai6,3, Hiroki Nakanishi7,6, Kazutaka Ikeda7,6, Naoshige Akimoto8, Takashi Maoka9, Hiroki Takahashi4, Takeshi Ara10, Nozomu Sakurai10, Hideyuki Suzuki10, Daisuke Shibata10, Steffen Neumann11, Takashi Iida12, Ken Tanaka13, Kimito Funatsu14, Fumito Matsuura15, Tomoyoshi Soga1, Ryo Taguchi7,6, Kazuki Saito3, Takaaki Nishi­oka1
1Institute for Advanced Biosciences, Keio University, Tsuruoka, Yamagata 997-0035, Japan
2Graduate School of Frontier Sciences, The University of Tokyo, Kashiwa, Chiba 277-8561, Japan
3RIKEN Plant Science Center, Yokohama, Kanagawa 230-0045, Japan
4Graduate School of Information Science, Nara Institute of Science and Technology, Ikoma, Nara 630-0192, Japan
5Biomarkers and Personalized Medicine Core Function Unit, Eisai Product Creation Systems, Eisai Co. Ltd, Tsukuba, Ibaraki 300-2635, Japan
6JST, CREST, Kawaguchi, Saitama 332-0012, Japan
7Graduate School of Medicine, The University of Tokyo, Tokyo 113-0033, Japan
8Graduate School of Pharmaceutical Sciences, Kyoto University, Kyoto 606-8501, Japan
9Research Institute for Production Development, Kyoto 606-0805, Japan
10Kazusa DNA Research Institute, Kisarazu, Chiba 292-0818, Japan
11Leibniz Institute of Plant Biochemistry, Stress and Developmental Biology, 06120 Halle, Germany
12College of Humanities and Sciences, Nihon University, Tokyo 156-8550, Japan
13Institute of Natural Medicine, University of Toyama, Toyama 930-0194, Japan
14Graduate School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan
15Faculty of Life Science and Biotechnology, Fukuyama University, Fukuyama, Hiroshima 729-0292, Japan

Tóm tắt

AbstractMassBank 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 (ESI)‐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 © 2010 John Wiley & Sons, Ltd.

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Journal of Mass Spectrometry

Tập 45 Số 7

703-714

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