Wiley Registry of Tandem Mass Spectral Data, MSforID

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 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 ( supported by http://www.sisweb.com/software/ms/smilems.htm )

For exampple, 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.

Part No.	Description	UOM	est wt.	Quantity In Stock	Price	Quantity to order
9781118037447	WILEY REGISTRY-TANDEM MS DATA - MS FOR ID	EA	0	0^(#)	$5000.00	1
(#) Standard lead-time for out-of-stock items is approximately two weeks.
Ordering information. International (non-US) prices available through your local dealer.

Background

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

Studies

Schubert, B., Oberacher, H., On the Development of a Robust and Transferable Tandem Mass Spectral Library for the Identification of Small Bioorganic Molecules. 59th ASMS Conference on Mass Spectrometry, Denver, USA, June 5-9, 2011.

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] 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] 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).

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