In:
Journal of Mass Spectrometry, Wiley, Vol. 45, No. 7 ( 2010-07), p. 703-714
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.
Type of Medium:
Online Resource
ISSN:
1076-5174
,
1096-9888
Language:
English
Publisher:
Wiley
Publication Date:
2010
detail.hit.zdb_id:
2197367-2
detail.hit.zdb_id:
1472468-6
detail.hit.zdb_id:
7414-7
SSG:
11
SSG:
12
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