title: MassBank: a public repository for sharing mass spectral data for life sciences.
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.
authors.affiliation: Institute for Advanced Biosciences, Keio University, Tsuruoka, Yamagata 997-0035, Japan.
authors.forename: Hisayuki
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authors.lastname: Horai
authors.forename: Masanori
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authors.lastname: Arita
authors.forename: Shigehiko
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authors.lastname: Kanaya
authors.forename: Yoshito
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authors.lastname: Nihei
authors.forename: Tasuku
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authors.lastname: Ikeda
authors.forename: Kazuhiro
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authors.lastname: Ojima
authors.forename: Kenichi
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authors.lastname: Tanaka
authors.forename: Satoshi
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authors.lastname: Tanaka
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authors.lastname: Aoshima
authors.forename: Yoshiya
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authors.lastname: Oda
authors.forename: Yuji
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authors.lastname: Kakazu
authors.forename: Miyako
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authors.lastname: Kusano
authors.forename: Takayuki
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authors.lastname: Tohge
authors.forename: Fumio
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authors.lastname: Matsuda
authors.forename: Yuji
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authors.lastname: Sawada
authors.forename: Masami Yokota
authors.initials: MY
authors.lastname: Hirai
authors.forename: Hiroki
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authors.lastname: Nakanishi
authors.forename: Kazutaka
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authors.lastname: Ikeda
authors.forename: Naoshige
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authors.lastname: Akimoto
authors.forename: Takashi
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authors.lastname: Maoka
authors.forename: Hiroki
authors.initials: H
authors.lastname: Takahashi
authors.forename: Takeshi
authors.initials: T
authors.lastname: Ara
authors.forename: Nozomu
authors.initials: N
authors.lastname: Sakurai
authors.forename: Hideyuki
authors.initials: H
authors.lastname: Suzuki
authors.forename: Daisuke
authors.initials: D
authors.lastname: Shibata
authors.forename: Steffen
authors.initials: S
authors.lastname: Neumann
authors.forename: Takashi
authors.initials: T
authors.lastname: Iida
authors.forename: Ken
authors.initials: K
authors.lastname: Tanaka
authors.forename: Kimito
authors.initials: K
authors.lastname: Funatsu
authors.forename: Fumito
authors.initials: F
authors.lastname: Matsuura
authors.forename: Tomoyoshi
authors.initials: T
authors.lastname: Soga
authors.forename: Ryo
authors.initials: R
authors.lastname: Taguchi
authors.forename: Kazuki
authors.initials: K
authors.lastname: Saito
authors.forename: Takaaki
authors.initials: T
authors.lastname: Nishioka
mesh_terms: D016208:Databases, Factual; D033181:Information Dissemination / Q000379:methods*; D013058:Mass Spectrometry / Q000379:methods; D004364:Pharmaceutical Preparations / Q000737:chemistry; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods
chemical_list: D004364:Pharmaceutical Preparations