Screening and Identification of Emerging Contaminants in Wastewater Treatment Plant Effluents Using UHPLC/Q-TOF MS and an Accurate Mass Database and Library

This application note describes the creation of an accurate mass library for relevant environmental contaminants and its application for the screening of pesticides, pharmaceuticals and personal care products, their metabolites, and transformation products in effluents of municipal waste water treatment plants (WWTPs). An Agilent 1290 Infinity LC System coupled to an Agilent 6550 iFunnel Q-TOF LC/MS System was operated in positive and negative electrospray mode using Dual Spray Agilent Jet Stream Technology. Accurate mass spectra were acquired for a large collection of potential environmental contaminants in either one or both ionization modes, and for all relevant ion species. Four WWTPs in central Europe were sampled over 3.5 months, and samples were analyzed using a Target Screening approach including reference standards for 390 contaminants. In addition, an extended suspect screening was done using all compounds included in the Agilent MassHunter Water Screening Personal Compound Database and Library (PCDL) as the suspect list. Samples were measured using All Ions MS/MS as well as auto MS/MS acquisition with an inclusion list. The results clearly show the value of both acquisition modes combined with an efficient data analysis workflow, as well as the inherent value of the Water Screening PCDL for the surveillance screening of potential contaminants in complex environmental samples.