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“The Wiley Registry of Tandem Mass Spectral Data, MSforID” is a database of tandem mass spectra allowing the identification of small molecules.
Due to the combination of a unique search algorithm and an advanced database structure, “The Wiley Registry of Tandem Mass Spectral Data, MSforID” allows sensitive and specific identification of small molecules
A unique feature of the database represents its robustness. Reliable compound identification is enabled with fragment ion mass spectral data from almost all kind of mass spectromtric instrumentation.
Library entries were generated on a high-resolution instrument with electrospray ionization in positive and negative ion mode.
Library entries are also listed on the U.S. Environmental Protection Agency’s (EPA) web-based CompTox Chemistry Dashboard.
Publications
We have published 23 articles describing principles and applications of the MS/MS library
[Read More]Oral fluid drug analysis
The manuscript A Validated Workflow for Drug Detection in Oral Fluid by Non-targeted Liquid Chromatography-Tandem Mass Spectrometry (V. Reinstadler, S. Lierheimer, M. Boettcher, H. Oberacher) has been published in Analytical and Bioanalytical Chemistry.
In the paper we present a new and advanced workflow for systematic toxicological analysis of oral fluid samples.
QqTOF library vs. Orbitrap library
The manuscript Annotating Non-targeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries (H. Oberacher, V. Reinstadler, M. Kreidl, M. A. Stravs, J. Hollender, E. L. Schymanski) has been published in Metabolites.
This article adds new results to the debate on the comparability of Orbitrap and QqTOF data and the application of spectral libraries to yield rapid and high-confidence tentative identifications in complex human and environmental samples.
CompTox Chemistry Dashboard
We proudly announce that the “Wiley Registry of Tandem Mass Spectral Data, MSforID” is listed on the U.S. Environmental Protection Agency’s (EPA) web-based CompTox Chemistry Dashboard.
[Read More]