Non-target Analysis of Environmental Contaminants by LC/Q-ToFMS/MS

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  • SUZUKI Shigeru
    Graduate School of Bioscience and Biotechnology, Chubu University

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  • LC/Q-ToFMS/MSによる環境汚染物質のノンターゲット分析
  • LC/Q-ToFMS/MS ニ ヨル カンキョウ オセン ブッシツ ノ ノンターゲット ブンセキ

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Abstract

A non-target analytical method for environmental contaminants by LC/Q-ToFMS/MS is presented. The elemental compositions of ionized intact molecules, product ions and corresponding neutral losses for 112 chemicals of environmental interest were elucidated to analyze those fragmentations in MS/MS. After analyzing the fragmentations of the chemicals, all of the ions and the neutral losses (i.e. 232 of the precursor ions, 400 of the product ions and 172 of the neutral losses) were registered in a provisional database for fragmentation analysis in accordance with the relationships. A mass spectrum of Bendiocarb measured by LC/ToFMS was used for two kinds of fragmentation analyses followed by structural identifications with the method presented here and the "Met Frag". Two kinds of pesticide including Bendiocarb were identified by the presented method. On the other hand, based on "Met Frag", Bendiocarb was the 27th place of the similarity in the mass spectra of 1754 structures found in "Chem Spider". The identification algorithms were different between the two. The method presented analyzes fragmentations of mass spectra, and reports possible substrates corresponding to ions and neutral losses without comparing mass patterns. This means that the method may detect possible substrates, even if no ion of the same mass number as that of the ionized intact molecule was found in the database. The provisional database of MS/MS fragmentation is too small to use for non-target analysis. Further study is necessary to develop a non-target method widely applicable and easy to use.

Journal

  • BUNSEKI KAGAKU

    BUNSEKI KAGAKU 62 (5), 379-391, 2013

    The Japan Society for Analytical Chemistry

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