Post-acquisition data processing for the screening of transformation products of different organic contaminants. Two-year monitoring of river water using LC-ESI-QTOF-MS and GCxGC-EI-TOF-MS

Lopez, S. Herrera, Ulaszewska, M. M., Hernando, M. D., Bueno, M. J. Martinez, Gomez, M. J. and Fernandez-Alba, A. R. (2014) Post-acquisition data processing for the screening of transformation products of different organic contaminants. Two-year monitoring of river water using LC-ESI-QTOF-MS and GCxGC-EI-TOF-MS. Environmental Science and Pollution Research, 21 21: 12583-12604. doi:10.1007/s11356-014-3187-y


Author Lopez, S. Herrera
Ulaszewska, M. M.
Hernando, M. D.
Bueno, M. J. Martinez
Gomez, M. J.
Fernandez-Alba, A. R.
Title Post-acquisition data processing for the screening of transformation products of different organic contaminants. Two-year monitoring of river water using LC-ESI-QTOF-MS and GCxGC-EI-TOF-MS
Journal name Environmental Science and Pollution Research   Check publisher's open access policy
ISSN 0944-1344
1614-7499
Publication date 2014-11-01
Year available 2014
Sub-type Article (original research)
DOI 10.1007/s11356-014-3187-y
Volume 21
Issue 21
Start page 12583
End page 12604
Total pages 22
Place of publication Heidelberg, Germany
Publisher Springer
Language eng
Abstract This study describes a comprehensive strategy for detecting and elucidating the chemical structures of expected and unexpected transformation products (TPs) from chemicals found in river water and effluent wastewater samples, using liquid chromatography coupled to electrospray ionization quadrupole-time-of-flight mass spectrometer (LC-ESI-QTOF-MS), with post-acquisition data processing and an automated search using an in-house database. The efficacy of the mass defect filtering (MDF) approach to screen metabolites from common biotransformation pathways was tested, and it was shown to be sufficiently sensitive and applicable for detecting metabolites in environmental samples. Four omeprazole metabolites and two venlafaxine metabolites were identified in river water samples. This paper reports the analytical results obtained during 2 years of monitoring, carried out at eight sampling points along the Henares River (Spain). Multiresidue monitoring, for targeted analysis, includes a group of 122 chemicals, amongst which are pharmaceuticals, personal care products, pesticides and PAHs. For this purpose, two analytical methods were used based on direct injection with a LC-ESI-QTOF-MS system and stir bar sorptive extraction (SBSE) with bi-dimensional gas chromatography coupled with a time-of-flight spectrometer (GCxGC-EI-TOF-MS).
Keyword Transformation products (TPs)
LC-ESI-QTOF-MS
Post-acquisition data processing
Automated search
Targeted and non-targeted screening
Monitoring
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2015 Collection
National Research Centre for Environmental Toxicology Publications
 
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