MS for ID

The manuscript “Evaluation of the Performance of a Tandem Mass Spectral Library with Mass Spectral Data Extracted from Literature.“ (P. Würtinger, H. Oberacher) has been published in Drug Testing and Analysis. In the paper we have demonstrated with spectra extracted from publications that library enables reliable identification of compounds.

The manuscript “On the Inter-instrument and the Inter-laboratory Transferability of a Tandem Mass Spectral Reference Library. 3. Focus on Ion Trap and Up-front CID.“ (H. Oberacher, F. Pitterl, E. Siapi, B. R. Steele, T. Letzel, S. Grosse, B. Poschner, F. Tagliaro, R. Gottardo, S. A. Chacko, J. L. Josephs) has been published in Journal of Mass Spectrometry. In the paper we have demonstrated with spectra obtained from ion trap and up-front CID instruments that the library represents a reliable and robust identification tool.

Part of the Pittcon-Wiley Online Symposium on Advancing Bioanalysis (Oktober 12, 2011), Herbert Oberacher will have a talk on “Principles and Applications of the Wiley Registry Tandem Mass Spectral Data”.

We proudly announce that the library is available from Wiley as “Wiley Registry of Tandem Mass Spectral Data, MSforID” (ISBN: 978-1-1180-3744-7).

The manuscript “Quality Evaluation of Tandem Mass Spectral Libraries.“ (H. Oberacher, S. Dresen, W. Weinmann) has been published in Analytical and Bioanalytical Chemistry. In the paper the outstanding performance of the MSforID library in terms of accuracy, robustness, and transferability was demonstrated. Due to high scientific interest and excellent scientific content the paper was selected as “free hot article”.

The manuscript “Impact of Solvent Conditions on Separation and Detection of Basic Drugs by Micro Liquid Chromatography-Mass Spectrometry under Overloading Conditions.” (B. Schubert, H. Oberacher) has been published in Journal of Chromatography A. In the paper the applicability of the library for general unknown screening  is demonstrated. 

For his work on the developmant and application of the MSforID library Herbert Oberacher received the GTFCh Young-Scientists Award the  at the XVII. GTFCh-Symposium in Mosbach (Germany).

More information on this event can be found on the hompage of the GTFCh.

The library build upon electrospray ionization in negative ion mode contains fragment ion mass spectra of  168 compounds. A summary of compound names, molecular formulas, monoisotopic masses, CAS numbers and Pubchem CIDs is provided.

We have published 10 articles describing principles and applications of the tandem mass spectrometric library:

P. Würtinger, H. Oberacher. Evaluation of the Performance of a Tandem Mass Spectral Library with Mass Spectral Data Extracted from Literature. Drug Testing and Analysis, 4 (2012), 235-241.

H. Oberacher, F. Pitterl, E. Siapi, B. R. Steele, T. Letzel, S. Grosse, B. Poschner, F. Tagliaro, R. Gottardo, S. A. Chacko, J. L. Josephs. On the Inter-instrument and the Inter-laboratory Transferability of a Tandem Mass Spectral Reference Library. 3. Focus on Ion Trap and Up-front CID. Journal of Mass Spectrometry, 47 (2012), 263-270.

B. Schubert, H. Oberacher. Impact of Solvent Condititions on Separation and Detection of Basic Drugs by Micro Liquid Chromatography-Mass Spectrometry under Overloading Conditions. Journal of Chromatography A, 1218 (2011), 3413-3422.

H. Oberacher, S. Dresen, W. Weinmann. Quality Evaluation of Tandem Mass Spectral Libraries. Analytical and Bioanalytical Chemistry, 400 (2011), 2641-2648.

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. 

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.

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 Characterisation of the Search Algorithm. Journal of Mass Spectrometry, 44 (2009), 494-502.

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. 1. Results of an Austrian Multicenter Study. Journal of Mass Spectrometry, 44 (2009), 485-493.

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.

M. Pavlic, K. Libiseller, H. Oberacher. The Combined Use of ESI-QqTOF-MS and ESI-QqTOF-MS/MS for the Qualitative Analysis of Drugs. Analytical and Bioanalytical Chemistry, 386 (2006), 69-82.

The library build upon electrospray ionization in positive ion mode contains fragment ion mass spectra of 1040 compounds.  A summary of compound names, molecular formulas, monoisotopic masses, CAS numbers and Pubchem CIDs is provided.