Facilitating high resolution mass spectrometry data processing for screening of environmental water samples: An evaluation of two deconvolution tools
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Otros documentos de la autoría: Bade, Richard; Causanilles, Ana; Emke, Erik; Bijlsma, Lubertus; Sancho, Juan V; Hernandez, Felix; de Voogt, Pim
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Título
Facilitating high resolution mass spectrometry data processing for screening of environmental water samples: An evaluation of two deconvolution toolsAutoría
Fecha de publicación
2016Editor
ElsevierISSN
0048-9697Cita bibliográfica
Bade, R., Causanilles, A., Emke, E., Bijlsma, L., Sancho, J. V., Hernandez, F., & de Voogt, P. (2016). Facilitating high resolution mass spectrometry data processing for screening of environmental water samples: an evaluation of two deconvolution tools. Science of The Total Environment, 2016, vol. 569, 434-441.Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://www.sciencedirect.com/science/article/pii/S0048969716313365Versión
info:eu-repo/semantics/submittedVersionPalabras clave / Materias
Resumen
A screening approach was applied to influent and effluent wastewater samples. After injection in a LC-LTQ-Orbitrap, data analysis was performed using two deconvolution tools, MsXelerator (modules MPeaks and MS Compare) ... [+]
A screening approach was applied to influent and effluent wastewater samples. After injection in a LC-LTQ-Orbitrap, data analysis was performed using two deconvolution tools, MsXelerator (modules MPeaks and MS Compare) and Sieve 2.1. The outputs were searched incorporating an in-house database of more than 200 pharmaceuticals and illicit drugs or ChemSpider. This hidden target screening approach led to the detection of numerous compounds including the illicit drug cocaine and its metabolite benzoylecgonine and the pharmaceuticals carbamazepine, gemfibrozil and losartan. The compounds found using both approaches were combined, and isotopic pattern and retention time prediction were used to filter out false positives. The remaining potential positives were reanalysed in MS/MS mode and their product ions were compared with literature and/or mass spectral libraries. The inclusion of the chemical database ChemSpider led to the tentative identification of several metabolites, including paraxanthine, theobromine, theophylline and carboxylosartan, as well as the pharmaceutical phenazone. The first three of these compounds are isomers and they were subsequently distinguished based on their product ions and predicted retention times. This work has shown that the use deconvolution tools facilitates non-target screening and enables the identification of a higher number of compounds [-]
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Science of The Total Environment, 2016, vol. 569Derechos de acceso
© 2016 Elsevier B.V. All rights reserved
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