June 1, 2008, ACD/Labs Mass Spectrometry Software Symposium (ASMS) 2008, Denver, CO, USA

Structure Elucidation and Dereplication by LC-MS in Natural Products Drug Discovery

Deborah Zink & Jesus Martin (Merck Research Laboratories)

Abstract

LC-MS analysis has become a valuable tool in our natural products drug discovery program. Using a standardized LC-MS gradient system, we use this analytical tool to quickly identify previously observed compounds, dereplication of potential known active compounds, and for initial characterization of unknowns. This talk will outline the use of ACD/Labs tools to provide for: full data tracking from sample submittal to report generation, automated data analysis with multiple decision points for analysis types, full spectral database tools including; metadata input, spectral searching (MS +/-, low resolution, high resolution, UV full diode array), and full structure searching. This new system will allow for processing on multiple mass spectra platforms without customer or user intervention.

Download the presentation in Adobe Acrobat format (1.6 Mb PDF file).

Relevant Products: ACD/Method Development Suite for LC/MS

Relevant Solution: Solutions for Chromatography