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

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)-MSn data of 2337 authentic compounds of met...

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Veröffentlicht in:	Journal of mass spectrometry. Jg. 45; H. 7; S. 703 - 714
Hauptverfasser:	Horai, Hisayuki, Arita, Masanori, Kanaya, Shigehiko, Nihei, Yoshito, Ikeda, Tasuku, Suwa, Kazuhiro, Ojima, Yuya, Tanaka, Kenichi, Tanaka, Satoshi, Aoshima, Ken, Oda, Yoshiya, Kakazu, Yuji, Kusano, Miyako, Tohge, Takayuki, Matsuda, Fumio, Sawada, Yuji, Hirai, Masami Yokota, Nakanishi, Hiroki, Ikeda, Kazutaka, Akimoto, Naoshige, Maoka, Takashi, Takahashi, Hiroki, Ara, Takeshi, Sakurai, Nozomu, Suzuki, Hideyuki, Shibata, Daisuke, Neumann, Steffen, Iida, Takashi, Tanaka, Ken, Funatsu, Kimito, Matsuura, Fumito, Soga, Tomoyoshi, Taguchi, Ryo, Saito, Kazuki, Nishioka, Takaaki
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Chichester, UK John Wiley & Sons, Ltd 01.07.2010 Wiley
Schlagworte:	Analytical biochemistry: general aspects, technics, instrumentation Analytical, structural and metabolic biochemistry Biological and medical sciences Chemical compounds Databases, Factual dissociation distributed database drugs Fundamental and applied biological sciences. Psychology Information Dissemination - methods Internet ionization Mass spectra mass spectrometry Mass Spectrometry - methods Mass spectroscopy MassBank Merging metabolite metabolites Pharmaceutical Preparations - chemistry public database Repositories Similarity Spectra spectral analysis spectral similarity Spectrometry, Mass, Electrospray Ionization - methods distributed database Tandem mass spectrometry public database spectral similarity Similarity Metabolite Life science Low molecular weight compound Database MassBank Mass spectrum
ISSN:	1076-5174, 1096-9888, 1096-9888
Online-Zugang:	Volltext
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Zusammenfassung:	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)-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.
Bibliographie:	http://dx.doi.org/10.1002/jms.1777 Development of the Japan Science and Technology Agency ArticleID:JMS1777 Priority Area from the Ministry of Education, Culture, Sports, Science and Technology of Japan - No. 18016028 ark:/67375/WNG-S2TPCK4J-6 istex:BF582322AB3F712E78D68337760177F85D94A006 New Energy and Industrial Technology Development Organization (NEDO) Institute for Bioinformatics Research ObjectType-Article-2 SourceType-Scholarly Journals-1 ObjectType-Feature-1 content type line 23 ObjectType-Article-1 ObjectType-Feature-2
ISSN:	1076-5174 1096-9888 1096-9888
DOI:	10.1002/jms.1777