Computer-based system for correlating molecular structures with mass spectral data

Abstract

Algorithms are described for correlating a proposed molecular structure with a mass spectrum. All molecular substructures of a proposed structure are determined which have the same masses as the fragment ions. The most likely fragment ion structures are those molecular substructures formed with the fewest number of bond cleavages in the proposed structure. The algorithms, which incorporate methods for handling rearrangement and adduct ions, utilize either nominal or exact data originating from any ionization method. The algorithms are demonstrated using the mass spectra of a substituted azetidinyl ketone and the macrolide antibiotic avermectin A 1a.