Identification of Anthropogenic Compounds in Urban Environments and Evaluation of Automated Methods for Reading Fragmentation

Abstract

A workkow based on liquid chromatography/high-resolution mass spectrometry (LC/HR-MS) was applied for the identiication of compounds in urban environments. Substances extracted by solid-phase extrac-tion from river water were wholly analyzed by LC/HR-MS without any puriication. Fragmentation in collision-induced dissociation was manually studied for the 20 most intense ions in positive-and negative-ion electrospray ionization with accurate mass determination at a resolution of 100,000. Sixteen anthro-pogenic compounds in the extract were identiied and connrmed using standard reference reagents. ese compounds consisted of pharmaceuticals, surfactants, ame retardants, and industrial intermediates. e majority of the compounds are common in our daily life. In the identiication process, two automated methods, MAGMa and MetFrag/MetFusion, for reading fragmentation were evaluated for the sixteen com-pounds. Although automated methods could be used to retrieve the correct molecular structures in most cases, they could not always be promoted to the top rank. Automated methods have yet to be a complete solution for identifying chemical compounds, but will considerably reduce the burden for humans in read-ing fragmentation.