Journal
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
Volume 406, Issue 28, Pages 7323-7335Publisher
SPRINGER HEIDELBERG
DOI: 10.1007/s00216-014-8166-0
Keywords
High-resolution mass spectrometry; Suspect screening; Nontarget screening; Sediment matrix; Organic contaminants; Mass accuracy; Chlorophenes
Funding
- Swiss National Science Foundation [SNF CR32I3_125211]
- European Union (Marie Curie Inter-European Postdoctoral Fellowship) [299734]
- Swiss Federal Office for the Environment
- Swiss National Science Foundation (SNF) [CR32I3_125211] Funding Source: Swiss National Science Foundation (SNF)
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Sediment cores provide a valuable record of historical contamination, but so far, new analytical techniques such as high-resolution mass spectrometry (HRMS) have not yet been applied to extend target screening to the detection of unknown contaminants for this complex matrix. Here, a combination of target, suspect, and nontarget screening using liquid chromatography (LC)-HRMS/MS was performed on extracts from sediment cores obtained from Lake Greifensee and Lake Lugano located in the north and south of Switzerland, respectively. A suspect list was compiled from consumption data and refined using the expected method coverage and a combination of automated and manual filters on the resulting measured data. Nontarget identification efforts were focused on masses with Cl and Br isotope information available that exhibited mass defects outside the sample matrix, to reduce the effect of analytical interferences. In silico methods combining the software MOLGEN-MS/MS and MetFrag were used for direct elucidation, with additional consideration of retention time/partitioning information and the number of references for a given substance. The combination of all available information resulted in the successful identification of three suspect (chlorophene, flufenamic acid, lufenuron) and two nontarget compounds (hexachlorophene, flucofuron), confirmed with reference standards, as well as the tentative identification of two chlorophene congeners (dichlorophene, bromochlorophene) that exhibited similar time trends through the sediment cores. This study demonstrates that complementary application of target, suspect, and nontarget screening can deliver valuable information despite the matrix complexity and provide records of historical contamination in two Swiss lakes with previously unreported compounds.
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