Proton transfer reaction mass spectrometry investigations of phthalate esters via direct headspace sampling

David Olivenza-León, Chris A. Mayhew, Ramón González-Méndez

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    4 Citations (Scopus)
    132 Downloads (Pure)


    One of the most common environmentally relevant groups of pollutants are phthalate esters. After decades of industrial use, they have become ubiquitous in the environment and analytical methods to chemically detect them in trace amounts are required. In this study, details of Proton Transfer Reaction-Mass Spectrometry (PTR-MS) investigations for the reactions of phthalic acid and ten phthalate esters with H3O+ as a function of the reduced electric field are presented. A characteristic product ion observed for several of the phthalate esters is protonated phthalic anhydride (m/z 149.02, C8H5O3+). However, not all of the phthalates investigated in this study fragment to produce this product ion following proton transfer. For alkyl diester phthalates, loss of the corresponding alcohol results in the main product ion, but its abundance decreases with increasing alkyl chain length, whilst in comparison for the dialkyl ester phthalates, the protonated phthalic anhydride ion abundance increases with increasing alkyl chain length and with increasing reduced electric field. Collisional induced dissociation in the drift tube of the PTR-MS is shown to be useful as means to manipulate the underlying ion chemistry, leading to unique product ions distinctive to phthalates. The results reported in this work represent a wealth of new data that will be of use for developing a PTR-MS analytical method for the quick, selective and reliable identification of phthalates in the environment.

    Original languageEnglish
    Article number116497
    JournalInternational Journal of Mass Spectrometry
    Early online date18 Dec 2020
    Publication statusPublished - Mar 2021

    Bibliographical note

    NOTICE: this is the author’s version of a work that was accepted for publication in International Journal of Mass Spectrometry. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in International Journal of Mass Spectrometry, 461, (2021) DOI: 10.1016/j.ijms.2020.116497

    © 2020, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International


    European Commission’s HORIZON 2020 Programme under Grant Agreement Number 674911


    • Phthalate esters
    • Phthalates
    • Proton transfer reaction mass spectrometry
    • PTR-MS
    • Soft chemical ionisation-mass spectrometry

    ASJC Scopus subject areas

    • Instrumentation
    • Condensed Matter Physics
    • Spectroscopy
    • Physical and Theoretical Chemistry


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