Day 1 | Day 2 | Day 3
Sponsors

Posters
Day 2: TP27
Trifolium pratense (Red Clover) Isoflavonoids Analysis Using Structure-Based MS Software

Antony Williams¹, Vitaly Lashin¹, Ilya Troisky¹, and Michael P. Balogh^2
1Advanced Chemistry Development, Toronto, ON, Canada
²Waters Corporation, Milford, MA

Mass Spectrometry has become one of the key tools for aiding in the elucidation of chemical structures. Software, which allows the user to manage the resulting data and its integrated connectivity with chemical structures, has not been applied in LC/MS as it has in other analytical areas. Tools which allow facile assignment of structure-spectral connectivity can be of high value in speeding up the analytical process. Post-acquisition data analysis commonly results in the partial or full assignment of a spectrum to a related chemical structure. The visualization of the resulting assignments in an interactive manner is crucial to disseminating the resulting information. Commercial databases of MS spectra, such as the NIST and Wiley libraries, associate chemical structures and spectra. These databases, while they have been available for a number of years, have focused primarily on EI data and have not been structure and substructure searchable until recently. The data of primary interest to spectrometrists is often that obtained in their own laboratory and the construction of in-house structure searchable MS libraries has not been available. We will present here the development and capability of both assignment, auto-assignment and data management tools which are now available on the PC desktop, thereby addressing one of the core needs for the MS laboratory. These tools will be applied to example datasets from the analysis of isoflavonoids separated from red clover species.

Return to Day 2