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dc.contributor.authorIbáñez, Maria
dc.contributor.authorSancho, Juan V
dc.contributor.authorPozo, Óscar J.
dc.contributor.authorHernandez, Felix
dc.date.accessioned2012-06-13T07:01:15Z
dc.date.available2012-06-13T07:01:15Z
dc.date.issued2011
dc.identifier.citationRapid communications in mass spectrometry (30 Oct. 2011), vol. 25, no. 20, p. 3103-3113ca_CA
dc.identifier.issn0951-4198
dc.identifier.issn1097-0231
dc.identifier.urihttp://hdl.handle.net/10234/41542
dc.description.abstractThe herbicide bromacil has been extensively used in the Spanish Mediterranean region, and although plant protection products containing bromacil have been withdrawn by the European Union, this compound is still frequently detected in surface and ground water of this area. However, the fast and complete disappearance of this compound has been observed in water intended for human consumption, after it has been subjected to chlorination. There is a concern about the possible degradation products formed, since they might be present in drinking water and might be hazardous. In this work, the sensitive full-spectrum acquisition, high resolution and exact mass capabilities of hybrid quadrupole time-of-flight (QTOF) mass spectrometry have allowed the discovery and proposal of structures of transformation products (TPs) of bromacil in water subjected to chlorination. Different ground water samples spiked at 0.5 µg/mL were subjected to the conventional chlorination procedure applied to drinking waters, sampling 2-mL aliquots at different time intervals (1, 10 and 30 min). The corresponding non-spiked water was used as control sample in each experiment. Afterwards, 50 μL of the water was directly injected into an ultra-high-pressure liquid chromatography (UHPLC)/electrospray ionization (ESI)-(Q)TOF system. The QTOF instrument enabled the simultaneous recording of two acquisition functions at different collision energies (MSE approach): the low-energy (LE) function, fixed at 4 eV, and the high-energy (HE) function, with a collision energy ramp from 15 to 40 eV. This approach enables the simultaneous acquisition of both parent (deprotonated and protonated molecules) and fragment ions in a single injection. The low mass errors observed for the deprotonated and protonated molecules (detected in LE function) allowed the assignment of a highly probable molecular formula. Fragment ions and neutral losses were investigated in both LE and HE spectra to elucidate the structures of the TPs found. For those compounds that displayed poor fragmentation, product ion scan (MS/MS) experiments were also performed. On processing the data with specialized software (MetaboLynx), four bromacil TPs were detected and their structures were elucidated. To our knowledge, two of them had not previously been reported.ca_CA
dc.format.extent33 p.ca_CA
dc.format.mimetypeapplication/pdfca_CA
dc.language.isoengca_CA
dc.publisherJohn Wileyca_CA
dc.relation.isFormatOfPre-print del document publicat a: http://onlinelibrary.wiley.com/doi/10.1002/rcm.5183/abstractca_CA
dc.rights© John Wileyca_CA
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/*
dc.subjectHerbicide bromacilca_CA
dc.subjectQuadrupole time of flight mass spectrometryca_CA
dc.subjectTransformation/ degradation productsca_CA
dc.subjectWater chlorinationca_CA
dc.subjectElucidationca_CA
dc.titleUse of quadrupole time-of-flight mass spectrometry to determine proposed structures of transformation products of the herbicide bromacil after water chlorinationca_CA
dc.title.alternativeUse of quadrupole time-of-flight mass spectrometry for proposal of transformation products of the herbicide bromacil after water chlorinationca_CA
dc.typeinfo:eu-repo/semantics/articleca_CA
dc.identifier.doihttp://dx.doi.org/10.1002/rcm.5183
dc.rights.accessRightsinfo:eu-repo/semantics/openAccessca_CA
dc.type.versioninfo:eu-repo/semantics/submittedVersion


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