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)-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.
Horai
Hisayuki
H
Institute for Advanced Biosciences, Keio University, Tsuruoka, Yamagata 997-0035, Japan.
Arita
Masanori
M
Kanaya
Shigehiko
S
Nihei
Yoshito
Y
Ikeda
Tasuku
T
Suwa
Kazuhiro
K
Ojima
Yuya
Y
Tanaka
Kenichi
K
Tanaka
Satoshi
S
Aoshima
Ken
K
Oda
Yoshiya
Y
Kakazu
Yuji
Y
Kusano
Miyako
M
Tohge
Takayuki
T
Matsuda
Fumio
F
Sawada
Yuji
Y
Hirai
Masami Yokota
MY
Nakanishi
Hiroki
H
Ikeda
Kazutaka
K
Akimoto
Naoshige
N
Maoka
Takashi
T
Takahashi
Hiroki
H
Ara
Takeshi
T
Sakurai
Nozomu
N
Suzuki
Hideyuki
H
Shibata
Daisuke
D
Neumann
Steffen
S
Iida
Takashi
T
Tanaka
Ken
K
Funatsu
Kimito
K
Matsuura
Fumito
F
Soga
Tomoyoshi
T
Taguchi
Ryo
R
Saito
Kazuki
K
Nishioka
Takaaki
T
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
D004364:Pharmaceutical Preparations