June 5, 2005, ASMS 2005, San Antonio, TX, USA

Spectral Interpretation Tools within ACD/MS Manager

David Adams, Mark Bayliss

Abstract

ACD/MS Manager has since its conception been aligned with the needs of mass spectrometric elucidation studies. The software can be used to perform automatic fragment assignment for classical ionization modes such as Electron Impact (EI), and also for more commonly used low energy techniques such as electrospray (ESI) and atmospheric pressure chemical ionization (APCI). As is often the case with Mass Spectrometry elucidation studies, the determination of structures often may include a certain level of ambiguity in the suggested structures, and additional elucidation using NMR may be necessary. The representation of partial structure is thus a critical means of structure communication and is enabled using the simple to use structural representation using shaded Markush structure representations. This presentation will cover the extensive tools that ACD/MS Manager offers spectrometrists performing elucidation studies using mass spectrometry, with emphasis on automatic fragment assignment. The utility of the mass spectrometry fragmental information in the de-novo structure elucidation process using the combination of both Mass Spectrometry and NMR using ACD/Structure Elucidator will also be illustrated.

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Relevant Products: ACD/MS Manager, ACD/MS Manager Suite, ACD/MS Processor, ACD/MS Fragmenter, ACD/Structure Elucidator

Relevant Solutions: Metabolism Studies, Impurity and Degradant Studies, Structural Verification and Spectral Confirmation, Elucidation of Unknown Substances