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Day 2: TP20
Using ACD/MS Manager Software for EI-MS Interpretation and Structural Confirmation of Oxazolidinones

Timothy J. Nieuwenhuis¹, David M. Guido¹, Bruno J.D. Vansina¹, James E. Carlson¹, Olga V. Nemirovskiy², W. Rodney Mathews¹, and Antony J. Williams^3
1Pharmacia Corporation, Kalamazoo, MI 49007
² Pharmacia Corporation, St. Louis, MO 63198
³Advanced Chemistry Development, Toronto, ON, M5H 3V9 Canada

Electron-impact ionization mass spectrometry (EI-MS) is a key tool providing structural confirmation of synthesized compounds. Due to the challenging nature of interpreting complex EI-MS spectra, automated EI-MS data acquisition is faster than manual interpretation procedures for structural confirmation, producing a data bottleneck that must be relieved by software solutions providing automated data review. Visualization of the proposed fragment-spectrum assignments, crucial to the EI-MS interpretation process, are enhanced in the ACD/MS Manager commercial software package with a simultaneous display of the mass spectrum, proposed chemical structure, and fragment table. Other capabilities of ACD/MS Manager ­ which offers auto fragmentation, auto-assignment, manual assignment, and data management tools on a desktop PC ­ are presented with compounds of the oxazolidinone class as examples. ZYVOX”, the first marketed compound of this antibiotic class, is prescribed for infections with vancomycin resistance. The reaction types and MS peak finding parameters employed in the auto-fragmentation mode will be described with presentation of the results. ACD/MS Manager is an easy-to-use, efficient, and effective software tool assisting in EI-MS data interpretation and structure confirmation. The ACD/MS Manager software tool, when augmented with the MSIB umbrella program in our laboratory, has assisted in approximately doubling the throughput measured in number of samples processed by EI-MS for structural confirmation. Additionally, higher confidence in the data exists for data generated by MS Manager for structural confirmation than a manual structure confirmation process previously in place. MS Manager has eliminated the tedious, time-consuming, step-by-step manual fragment assignment tasks associated with structural confirmation by EI-MS.

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