title: High-resolution time-of-flight mass spectrometry for suspect screening and target quantification of pharmaceuticals in river water.
abstract: The growing interest in screening and quantification of potential harmful pharmaceuticals in the environment requests multi-residue analytical techniques. Large-volume injection ultra performance liquid chromatography (LVI-UPLC) in combination with full-spectrum high-resolution mass spectrometry (HRMS) is a promising alternative for the state-of-the-art MS/MS instruments, because of its ability to analyse a virtually unlimited number of analytes thereby avoiding the time-consuming sample enrichment steps. We developed and fully validated an innovative analytical method for suspect screening and target quantification of a set of 69 pharmaceutical compounds in surface water based on LVI-UPLC coupled to a quadrupole time-of-flight (QTOF) MS. In a systematic research, we showed that optimal mass accuracy was obtained after centroiding the spectra. A novel suspect screening strategy was developed, assuring the detection of 95% of the pharmaceuticals spiked in surface water by modelling the variability of the signal intensity-dependent accurate mass error. A first screening of five Belgian river water samples revealed the occurrence of 30 pharmaceuticals (antibiotics, analgesics, antidepressants, alkylating agents, antiinflammatories, etc.). Concentrations between 17 ng/L up to 3.3 microg/L were subsequently measured by the validated target quantification.
authors.affiliation: Research Group Environmental Organic Chemistry and Technology, Department of Sustainable Organic Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, Coupure Links 653, B-9000 Ghent, Belgium.
authors.forename: L
authors.initials: L
authors.lastname: Vergeynst
authors.forename: H
authors.initials: H
authors.lastname: Van Langenhove
authors.forename: P
authors.initials: P
authors.lastname: Joos
authors.forename: K
authors.initials: K
authors.lastname: Demeestere
mesh_terms: D001530:Belgium; D002851:Chromatography, High Pressure Liquid / Q000295:instrumentation / Q000379:methods*; D004784:Environmental Monitoring / Q000295:instrumentation / Q000379:methods*; D004364:Pharmaceutical Preparations / Q000032:analysis*; D045483:Rivers / Q000737:chemistry; D021241:Spectrometry, Mass, Electrospray Ionization / Q000295:instrumentation / Q000379:methods*; D014874:Water Pollutants, Chemical / Q000032:analysis*
chemical_list: D004364:Pharmaceutical Preparations; D014874:Water Pollutants, Chemical