Lecture
Analysis of environmental transformation products supported by electrochemistry-mass spectrometry
- at -
- ICM Saal 4b
- Type: Lecture
Lecture description
V. Göldner, Wien/AT, M. Groß, Wien/AT, S. Schumacher, Wien/AT, V. Wilkeit, Wien/AT, T. Hüffer, Wien/AT, T. Hofmann, Wien/AT
Environmental contamination by novel entities is a planetary boundary being crossed, with adverse effects for human and ecosystem health. Since most organic contaminants transform in natural and engineered environments, transformation products (TPs) are
additional contributors to contamination and may increase the overall toxic burden. Nontarget analysis using liquid chromatography (LC) coupled to high-resolution mass spectrometry (HRMS) has emerged as powerful tool for detecting TPs. However, its broader application for TP analysis is hindered by challenges in their accurate identification and quantification due to the lack of reference standards and spectral reference data. Electrochemistry (EC) hyphenated to HRMS can assist the annotation, identification and quantification of TPs by simulating environmental transformation under controlled conditions.
An automated EC-HRMS setup was used to acquire MS/MS spectra of electrochemical transformation products (ETPs) for 98 small organic compounds, including 67 pharmaceuticals and 16 rubber-derived compounds. MS/MS spectra were acquired for approximately 1000 ETPs in positive and 200 ETPs in negative ion polarity. Automated assignment of ETPs to their respective parent compounds and processing of MS/MS spectra generated an MS/MS spectral library. This library was used to annotate a nontarget dataset of surface water and WWTP effluent collected between June and October 2025 in and around Vienna (Austria). 47 of 98 studied parent compounds and 38 TPs were annotated. Subsequently, losartan and clindamycin were studied in a lowthroughput EC-LC-HRMS approach to confirm the annotation of their TPs.
The MS/MS spectral library generated in this work can annotate redox TPs in non-target LC-HRMS datasets. Once validated, this resource will be made publicly available for studying biotic and abiotic redox processes in many fields. The parent compound
selection is currently focussed on pharmaceuticals and environmentally relevant compounds making exposomics and environmental analysis the most likely fields of application. Future efforts will be aimed at increasing the number of parent compounds studied in this approach. After annotation, reference materials of ETPs can be generated by scaled-up electrosynthesis.
Environmental contamination by novel entities is a planetary boundary being crossed, with adverse effects for human and ecosystem health. Since most organic contaminants transform in natural and engineered environments, transformation products (TPs) are
additional contributors to contamination and may increase the overall toxic burden. Nontarget analysis using liquid chromatography (LC) coupled to high-resolution mass spectrometry (HRMS) has emerged as powerful tool for detecting TPs. However, its broader application for TP analysis is hindered by challenges in their accurate identification and quantification due to the lack of reference standards and spectral reference data. Electrochemistry (EC) hyphenated to HRMS can assist the annotation, identification and quantification of TPs by simulating environmental transformation under controlled conditions.
An automated EC-HRMS setup was used to acquire MS/MS spectra of electrochemical transformation products (ETPs) for 98 small organic compounds, including 67 pharmaceuticals and 16 rubber-derived compounds. MS/MS spectra were acquired for approximately 1000 ETPs in positive and 200 ETPs in negative ion polarity. Automated assignment of ETPs to their respective parent compounds and processing of MS/MS spectra generated an MS/MS spectral library. This library was used to annotate a nontarget dataset of surface water and WWTP effluent collected between June and October 2025 in and around Vienna (Austria). 47 of 98 studied parent compounds and 38 TPs were annotated. Subsequently, losartan and clindamycin were studied in a lowthroughput EC-LC-HRMS approach to confirm the annotation of their TPs.
The MS/MS spectral library generated in this work can annotate redox TPs in non-target LC-HRMS datasets. Once validated, this resource will be made publicly available for studying biotic and abiotic redox processes in many fields. The parent compound
selection is currently focussed on pharmaceuticals and environmentally relevant compounds making exposomics and environmental analysis the most likely fields of application. Future efforts will be aimed at increasing the number of parent compounds studied in this approach. After annotation, reference materials of ETPs can be generated by scaled-up electrosynthesis.
