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Scientific Articles - PTR-MS Bibliography

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[Schuhfried2013] Schuhfried, E., M. Probst, J. Limtrakul, S. Wannakao, E. Aprea, L. Cappellin, T. D. Märk, F. Gasperi, and F. Biasioli, "Sulfides: chemical ionization induced fragmentation studied with proton transfer reaction-mass spectrometry and density functional calculations.", J Mass Spectrom, vol. 48, no. 3: Institut für Ionenphysik und Angewandte Physik, Leopold Franzens Universität Innsbruck, Technikerstr. 25, A-6020, Innsbruck, Austria., pp. 367–378, Mar, 2013.
We report the energy-dependent fragmentation patterns upon protonation of eight sulfides (organosulfur compounds) in Proton Transfer Reaction-Mass Spectrometry (PTR-MS). Studies were carried out, both, experimentally with PTR-MS, and with theoretical quantum-chemical methods. Charge retention usually occurred at the sulfur-containing fragment for short chain sulfides. An exception to this is found in the unsaturated monosulfide allylmethyl sulfide (AMS), which preferentially fragmented to a carbo-cation at m/z 41, C3H5(+). Quantum chemical calculations (DFT with the M062X functional 6-31G(d,p) basis sets) for the fragmentation reaction pathways of AMS indicated that the most stable protonated AMS cation at m/z 89 is a protonated (cyclic) thiirane, and that the fragmentation reaction pathways of AMS in the drift tube are kinetically controlled. The protonated parent ion MH(+) is the predominant product in PTR-MS, except for diethyl disulfide at high collisional energies. The saturated monosulfides R-S-R' (with R<R') have little or no fragmentation, at the same time the most abundant fragment ion is the smaller R-S(+) fragment. The saturated disulfides R-S-S-R display more fragmentation than the saturated monosulfides, the most common fragments are disulfide containing fragments or long-chain carbo-cations. The results rationalize fragmentation data for saturated monosulfides and disulfides and represent a detailed analysis of the fragmentation of an unsaturated sulfide. Apart from the theoretical interest, the results are in support of the quantitative analysis of sulfides with PTR-MS, all the more so as PTR-MS is one of a few techniques that allow for ultra-low quantitative analysis of sulfides.

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Selected PTR-MS related Reviews

F. Biasioli, C. Yeretzian, F. Gasperi, T. D. Märk: PTR-MS monitoring of VOCs and BVOCs in food science and technology, Trends in Analytical Chemistry 30 (7) (2011).

J. de Gouw, C. Warneke, T. Karl, G. Eerdekens, C. van der Veen, R. Fall: Measurement of Volatile Organic Compounds in the Earth's Atmosphere using Proton-Transfer-Reaction Mass Spectrometry. Mass Spectrometry Reviews, 26 (2007), 223-257.

W. Lindinger, A. Hansel, A. Jordan: Proton-transfer-reaction mass spectrometry (PTR–MS): on-line monitoring of volatile organic compounds at pptv levels, Chem. Soc. Rev. 27 (1998), 347-375.


Lists with PTR-MS relevant publications of the University of Innsbruck can be found here: Atmospheric and indoor air chemistry, IMR, Environmental Physics and Nano-Bio-Physics


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