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

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 AkimotoTakashi 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

Research output: Contribution to journalArticle

925 Citations (Scopus)

Abstract

MassBank is the first public repository of mass spectra of small chemical compounds for life sciences (<3000 Da). The database contains 605 electron-ionizationmass 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-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-MS2 data. MassBank also provides a merged spectrum for each compound prepared bymerging 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.

Original languageEnglish
Pages (from-to)703-714
Number of pages12
JournalJournal of Mass Spectrometry
Volume45
Issue number7
DOIs
Publication statusPublished - 2010 Jul

Keywords

  • Distributed database
  • MassBank
  • Metabolite
  • Public database
  • Spectral similarity

ASJC Scopus subject areas

  • Spectroscopy

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  • Cite this

    Horai, H., Arita, M., Kanaya, S., Nihei, Y., Ikeda, T., Suwa, K., Ojima, Y., Tanaka, K., Tanaka, S., Aoshima, K., Oda, Y., Kakazu, Y., Kusano, M., Tohge, T., Matsuda, F., Sawada, Y., Hirai, M. Y., Nakanishi, H., Ikeda, K., ... Nishioka, T. (2010). MassBank: A public repository for sharing mass spectral data for life sciences. Journal of Mass Spectrometry, 45(7), 703-714. https://doi.org/10.1002/jms.1777