Analytical and Bioanalytical Chemistry

, Volume 405, Issue 10, pp 3289–3297 | Cite as

The use of mass defect plots for the identification of (novel) halogenated contaminants in the environment

  • Karl J. Jobst
  • Li Shen
  • Eric J. Reiner
  • Vince Y. Taguchi
  • Paul A. Helm
  • Robert McCrindle
  • Sean Backus
Original Paper


Mass defect is the difference between the nominal and exact mass of a chemical element or compound. An intrinsic property of polyhalogenated molecules is a uniquely negative mass defect, which readily distinguishes halogenated from non-halogenated compounds in a complex mass spectrum and can be visualized by constructing a mass defect plot. This study demonstrates the utility of the mass defect plot as a powerful tool to screen gas-chromatography (ultra)high-resolution mass spectrometry data for potentially toxic and bioaccumulative halogenated compounds in a Lake Ontario lake trout, an apex species in the Great Lakes environment. Our results indicate that the sample is contaminated with polychlorinated biphenyls, terphenyls, diphenylethers, as well as other chlorinated pesticides and flame retardants that are regulated and routinely analyzed by traditional target analyses. However, the mass defect plot also displays peaks which could be traced to the presence of as yet undiscovered contaminants. These include chlorinated polycyclic aromatic hydrocarbons as well as mixed halogenated analogues of the flame retardant Dechlorane 604. The identity of the latter class of compounds is supported by experiments with genuine standards.


The mass defect plot provides an informative picture of the halogenated contaminants in a sample of Lake Ontario lake trout.


Mass defect plot Kendrick plot FT-ICR High-resolution mass spectrometry Halogenated flame retardants Dechlorane 604 Chlorinated PAH 



KJJ and LS gratefully acknowledge financial support provided in part through the Canada-Ontario Agreement respecting the Great Lakes program. KJJ thanks the Natural Sciences and Engineering Research Council of Canada (NSERC) for a Visiting Fellowship.


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Copyright information

© Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  • Karl J. Jobst
    • 1
    • 2
  • Li Shen
    • 1
    • 3
  • Eric J. Reiner
    • 1
  • Vince Y. Taguchi
    • 1
  • Paul A. Helm
    • 1
  • Robert McCrindle
    • 4
  • Sean Backus
    • 2
  1. 1.Ontario Ministry of the EnvironmentTorontoCanada
  2. 2.Environment CanadaBurlingtonCanada
  3. 3.Department of ChemistryBrock UniversitySt. CatharinesCanada
  4. 4.Wellington Laboratories IncGuelphCanada

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