MassBank: a public repository for sharing mass spectral data for life sciences
✍ Scribed by Hisayuki Horai; Masanori Arita; Shigehiko Kanaya; Yoshito Nihei; Tasuku Ikeda; Kazuhiro Suwa; Yuya Ojima; Kenichi Tanaka; Satoshi Tanaka; Ken Aoshima; Yoshiya Oda; Yuji Kakazu; Miyako Kusano; Takayuki Tohge; Fumio Matsuda; Yuji Sawada; Masami Yokota Hirai; Hiroki Nakanishi; Kazutaka Ikeda; Naoshige Akimoto; Takashi Maoka; Hiroki Takahashi; Takeshi Ara; Nozomu Sakurai; Hideyuki Suzuki; Daisuke Shibata; Steffen Neumann; Takashi Iida; Ken Tanaka; Kimito Funatsu; Fumito Matsuura; Tomoyoshi Soga; Ryo Taguchi; Kazuki Saito; Takaaki Nishioka
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 490 KB
- Volume
- 45
- Category
- Article
- ISSN
- 1076-5174
- DOI
- 10.1002/jms.1777
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✦ Synopsis
Abstract
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 (ESI)‐MS^n^ 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‐MS^2^ data of 679 synthetic drugs contributed by 16 research groups (January 2010). ESI‐MS^2^ 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‐MS^2^ data. MassBank also provides a merged spectrum for each compound prepared by merging the analyzed ESI‐MS^2^ 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.