Use of Accurate-Mass Databases of Molecules and Diagnostic Ions for LC/MS-Based Targeted and Untargeted Screening of Emerging Contaminants in the Environment

摘要

A rapid automated screening method for determining organic emerging and priority contaminants using LC-TOFMS based on the use of an accurate-mass database has been proposed and evaluated in environmental samples. The accurate-mass database created includes data on the accurate masses of the target ions and retention time data. We also plan to include characteristic in-source fragment ions fragments included). This information is essential due to the complexity of screening hundreds of compounds of similar features in complex matrixes at low concentration levels. The proposed approach was successfully tested with both WWTP effluent samples and surface waters.