Final ProgramCPSA 2011
Science and Technology Coming Together to Make a Difference
October 3 - 6, 2011
Bucks County Sheraton Hotel
Langhorne, PA
Poster Abstract #38
Mass Spectral Structure Elucidation and Correlation Algorithm Based Upon Advanced Graph Theory Methods
MS Mass Spectral Consultants, 39-24 Grant St., Fair Lawn, NJ 07410 USA
siegelmarshall@hotmail.com
A novel algorithm was designed to elucidate/correlate chemical structures with observed mass spectra acquired in exact mass or nominal mass modes. The algorithm is based upon advanced graph theory methods and written in Visual Basic 2005. The underlying principle of the algorithm is that a mass spectrum is generated from ionized substructures of the original parent molecule, whereby the connectivities of the atoms or superatoms of the original molecule remain intact or are modified by predicted rearrangements. A scoring system, based upon the number of bonds cleaved and the mass accuracy of the observed vs. predicted masses, is used to predict the best possible chemical structures for the fragment ions from a number of possibilities. Application of the algorithm will be illustrated for elucidating the structure proposed for the antibiotic Aspartocin A (MW 1317.8) from the ESI-MS/MS spectrum of the doubly charged parent ion. Other structures for the antibiotic proposed by Fujino and by Bodanszky will be analyzed as well as random permutations in the amino acid residues of the proposed structures. The highest scoring structure was found to be consistent with the correct structure for Aspartocin A. This methodology for elucidating proposed structures applicable for all small molecules, metabolites, natural products, peptides, saccharides, nucleotides and pharmaceuticals.
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