HPLC/APCI-FTICR-MS as a Tool for Identification of Partial Polar Mutagenic Compounds in Effect-Directed Analysis

Identification of unknown compounds remains one of the biggest challenges for the assignment of adverse effects of sediment contamination and other complex environmental mixtures to responsible toxicants by effect-directed analysis (EDA). The identification depends on information gained from biotesting, chromatographic separation, and mass spectrometric detection. Thus, a methodology is provided for non-target identification of partial polar mutagenic polyaromatic compounds in sediment extracts by using polymeric reversed-phase HPLC column, high-resolution mass spectrometry and PubChem database. After visualization and processing the chromatogram constituents by using deconvolution software, the unambiguous elemental compositions generated were used as input in PubChem database to find a possible identity for the suspected species. The retrieved structures from the database search were refined by characterized chromatographic and mass spectrometric classifiers based on 55 model compounds comprising eight different classes representing mutagenic substructures. The applicability of the method was demonstrated by positive and tentative identification of constituents of mutagenic sediment fractions similar to selected model compounds. (J Am Soc Mass Spectrom 2010, 21, 1016-1027) (C) 2010 American Society for Mass Spectrometry