Analytical and Bioanalytical Chemistry

, Volume 406, Issue 28, pp 7323–7335 | Cite as

Suspect and nontarget screening approaches to identify organic contaminant records in lake sediments

  • Aurea C. Chiaia-Hernandez
  • Emma L. Schymanski
  • Praveen Kumar
  • Heinz P. Singer
  • Juliane HollenderEmail author
Research Paper


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.


High-resolution mass spectrometry Suspect screening Nontarget screening Sediment matrix Organic contaminants Mass accuracy Chlorophenes 



The authors are grateful for the assistance provided by Birgit Beck (sediment analysis), Martin Loos (enviMass), Lee Ferguson (input in suspect and nontarget screening), Martin Frey (R), Markus Moest, Piet Spaak, and Flavio Anselmetti (sediment core collection). Funding from the Swiss National Science Foundation (SNF CR32I3_125211), the European Union (Marie Curie Inter-European Postdoctoral Fellowship Grant No. 299734), and the Swiss Federal Office for the Environment is gratefully acknowledged.

Supplementary material

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ESM 1 (PDF 1.70 MB)


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Copyright information

© Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  • Aurea C. Chiaia-Hernandez
    • 1
    • 2
  • Emma L. Schymanski
    • 1
  • Praveen Kumar
    • 1
    • 3
  • Heinz P. Singer
    • 1
  • Juliane Hollender
    • 1
    • 2
    Email author
  1. 1.Eawag, Swiss Federal Institute of Aquatic Science and TechnologyDübendorfSwitzerland
  2. 2.Institute of Biogeochemistry and Pollutant DynamicsETH ZurichZurichSwitzerland
  3. 3.Faculty of ChemistryUniversity of BarcelonaBarcelonaSpain

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