Multilayered solid phase extraction and ultra performance liquid chromatographic method for suspect screening of halogenated pharmaceuticals and photo-transformation products in freshwater - comparison between data-dependent and data-independent acquisition mass spectrometry

Since conventional biological wastewater treatments are not admittedly effective to convert pharmaceutical active compounds (PhACs) into nontoxic products, natural abiotic mechanisms such as solar photolysis arises as an important degradation process, especially for halogenated molecules. In the present work, photolysis simulation was carried out in-lab for precursors and their respective photo-transformation products (photo-TPs), which were analyzed through reversed-phase ultra-high performance liquid chromatography coupled to high resolution mass spectrometry (RP-UHPLC-HRMS). An in-house library was created in order to provide reference information for target (precursors) and suspect screening (photo-TPs) analysis of freshwater samples from impacted aquatic environments. Strategies in the use of data-dependent acquisition (DDA) and data-independent acquisition (DIA), as well as the data processing software are discussed here for the identification of 6 PhACs and photo-TPs. Because no standards of photo-TPs were available, only the target compounds, i.e. sitagliptin (398 +/- 2 ng L-1), iohexol (209 +/- 5 ng L-1), lamotrigine (103 +/- 10 ng L-1), losartan (43 +/- 10 ng L-1), ofloxacin (28 +/- 7 ng L-1), and sertraline (25 +/- 7 ng L-1) could be quantified through multiple standard additions. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

This study investigates the degradation of pharmaceutical active compounds through photolysis simulation and utilizes different data acquisition strategies in mass spectrometry analysis to identify the photo-transformation products. Furthermore, an in-house library is created to provide reference information for freshwater samples analysis in impacted aquatic environments.