Wiley Registry of Tandem Mass Spectral Data, MSforID

Description

High Resolution LC-MS/MS Library - July 2011

The Wiley Registry® of Tandem Mass Spectral Data: MS for ID contains 10,000 positive and negative mode tandem MS/MS spectra of over 1200 compounds of interest for forensics, toxicology, and pathology. Areas covered include:

• Illicit drugs
• Pharmaceutical compounds
• Pesticides
• Other small bioorganic molecules

Each compound has been carefully measured by the Oberacher team at Institute of Legal Medicine, Innsbruck Medical University, in a series of controlled conditions to enable accurate, reliable, and reproducible search results in a variety of settings.

The Wiley Registry of Tandem Mass Spectral Data: MS for ID comes bundled with one of the most accurate search algorithms developed for LC-MSMS and is also made available in formats compatible with current LC-MSMS software systems.

• Unique search algorithm enables sensitive and specific identification of small molecules even when data is acquired on different instruments. Transferability, robustness and accuracy have been demonstrated in a number of publications.
• One of the most powerful tandem mass spectrometric libraries available.
• Spectras were analyzed with electrospray ionization in positive or negative ion mode.

The CD for the Wiley Tandem MS/MS library contains three different data formats:

• (1) NIST MS Search format ( supported by http://www.sisweb.com/nist )
• (2) ACD Labs format ( supported by http://www.acdlabs.com )
• (3) SmileMS format ( software discontinued )

For example, in the case of MassHunter, you can send MS/MS spectra from MassHunter to the NIST MS Search program (using format #1), and then you can perform library searches on those spectra using the NIST MS Search software.

The Tandem MS/MS library CD also provides its own MS/MS library search algorithm (.DLL/.EXE files and software developer kit), as an alternative to NIST MS Search, but no MS data systems presently provide a direct interface this search algorithm.

Statistics: 11,806 spectra with drawn structures, 12,048 MS/MS spectra, 1,208 ions, 4 significant digits of MS peak accuracy.

Extra Info

• Development of a tandem mass spectrometric library for the identification of small molecules - overview of the library's purpose, design, and quality

Studies

Publications

• [link] B. Schubert, H. Oberacher. Impact of solvent conditions on separation and detection of basic drugs by micro liquid chromatography-;mass spectrometry under overloading conditions. Journal of Chromatography A. Volume 1218 (2011), 3413-3422.
• [link] H. Oberacher, S. Dresen, W. Weinmann. Quality evaluation of tandem mass spectral libraries. Analytical and Bioanalytical Chemistry, 400 (2011), 2641-2648.
• [link] B. Beer, B. Schubert, A. Oberguggenberger, V. Meraner, M. Hubalek, H. Oberacher. Development and validation of a liquid chromatography-tandem mass spectrometry method for the simultaneous quantification of tamoxifen, anastrozole, and letrozole in human plasma and its application to a clinical study. Analytical and Bioanalytical Chemistry, 398 (2010), 1791-1800.
• [link] M. Pavlic, B. Schubert, K. Libiseller, H. Oberacher. Comprehensive identification of active compounds in tablets by flow-injection data-dependent tandem mass spectrometry combined with library search. Forensic Science International, 197 (2010), 40-47.
• [link] [download PDF 1] H. Oberacher, M. Pavlic, K. Libiseller, B. Schubert, R. Schuhmacher, M. Sulyok, F. Berthiller, E. Csaszar, H.C. Köfeler. On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 2. Optimization and characterization of the search algorithm. Journal of Mass Spectrometry, 44 (2009), 494-502.
• [link] [download PDF 2] H. Oberacher, M. Pavlic, K. Libiseller, B. Schubert, R. Schuhmacher, M. Sulyok, F. Berthiller, E. Csaszar, H.C. Köfeler. On the inter-instrument and inter-laboratory transferability of a tandem mass spectral reference library: 1. Results of an Austrian multicenter study. Journal of Mass Spectrometry, 44 (2009), 485-493.
• [link] B. Schubert, M. Pavlic, K. Libiseller, H. Oberacher. Unraveling the metabolic transformation of tetrazepam to diazepam with mass spectrometric methods. Analytical and Bioanalytical Chemistry, 392 (2008), 1299-1308.
• [link] M. Pavlic, K. Libiseller, H. Oberacher. Combined use of ESI-QqTOF-MS and ESI-QqTOF-MS/MS with mass-spectral library search for qualitative analysis of drugs. Analytical and Bioanalytical Chemistry, 386 (2006), 69-82.

Above download PDFs reproduced by permission of John Wiley and Sons, Ltd. (2011-06-15).