Screening of pharmaceuticals and illicit drugs in wastewater and surface waters of Spain and Italy by high resolution mass spectrometry using UHPLC-QTOF MS and LC-LTQ-Orbitrap MS

Abstract

Abstract:The existence of pharmaceuticals and illicit drugs (PIDs) in environmental waters has led many analytical chemists to develop screening methods for monitoring purposes.Water samples can contain a huge number of possible contaminants, commonly at low concentrations, which makes their detection and identification problematic. Liquid chromatography coupled with high resolution mass spectrometry (LC-HRMS) has proven itself effective in the screening of environmental contaminants. The present work investigates the use of the most popular HRMS instruments, quadrupole time-offlight and linear trap quadrupole-Orbitrap, from two different laboratories. A suspect screening for PIDs was carried out on wastewater (influent and effluent) and surface water samples from Castellón, Eastern Spain, and Cremona, Northern Italy, incorporating a database of 107 PIDs (including 220 fragment ions). A comparison between the findings of both instruments and of the samples was made which highlights the advantages and drawbacks of the strategies applied in each case. In total, 28 compounds were detected and/or identified by either/both instruments with irbesartan, valsartan, benzoylecgonine and caffeine being the most commonly found compounds across all samples.

Selected Pharmaceuticals in Different Aquatic Compartments: Part I—Source, Fate and Occurrence

“…The pharmaceuticals in study, key representatives of major classes of pharmaceuticals, were selected based on the EU watch list, their high consumption, pharmacokinetics, physicochemical properties, persistence, previous studies on the occurrence on the aquatic environment and their potential toxicological impact, both on humans and on the aquatic environment [11,[17][18][19][20]. In this way, the complete scenario of the contamination of pharmaceuticals in the aquatic environment could be acquired, contributing to future improvements in minimization measures, calculation of the environmental risk assessment and legislation.…”

Mass spectrometric strategies for the investigation of biomarkers of illicit drug use in wastewater

“…Figure summarizes the key parameters in the detection and identification of a compound with HRMS. As shown in this figure, different scenarios might occur as a function on the information provided, and on the availability of reference standard (Bade et al, ; Hernández et al, ; Nácher‐Mestre et al, ).…”

“…Its strong potential to screen and for identification purposes originates from the acquisition of accurate‐mass full‐spectrum data. LC‐HRMS is a powerful technique that allows the wide‐scope screening of many illicit drugs, metabolites and transformation products, as well as the investigation of NPS (Bijlsma et al, ; Hernández et al, ; Ibáñez et al, ; Reid et al, ; Alechaga, Moyano, & Galceran, ; Bade et al, ; Baz‐Lomba, Reid, & Thomas, ). There are several illustrative examples (as presented later in this manuscript) in the most‐recent literature that show that modern analytical chemistry is essential in order to increase our knowledge on trends in substance use in the general population.…”

Facilitating high resolution mass spectrometry data processing for screening of environmental water samples: An evaluation of two deconvolution tools

“…b Information on fragment ions from MassBank(Horai et al, 2010). c Information on fragment ions fromBade et al (2015b). d Information on fragment ions fromGómez et al (2010).…”