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

Fragment Prediction and Assignment for Experimental Mass Spectra

Margaret Antler, ACD/Labs

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) for both positive and negative ionization modes. As is often the case with Mass Spectrometry elucidation studies, the determination of structures 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.

Download the presentation in Adobe Acrobat format (433 Kb PDF file).

Relevant Products: ACD/MS Manager, ACD/MS Processor, ACD/MS Fragmenter

Relevant Solution: Metabolism Studies