Product ion distributions for the reactions of NO<sup>+</sup> with some N-containing and O-containing heterocyclic compounds obtained using SRI-TOF-MS

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Abstract

Product ion distributions for the reactions of NO<sup>+</sup> with nine O-containing and six N-containing heterocyclic compounds present in human volatilome have been determined under the conditions of a Selective Reagent Ionization Time of Flight Mass Spectrometer (SRI-TOF-MS) at E/N values in the drift tube reactor ranging from 90 to 130 Td. This study was undertaken to provide the kinetics data by which these heterocyclic compounds could be analyzed in biogenic media using SRI-TOF-MS. The specific heterocyclic compounds are furan, 2-methylfuran, 3-methylfuran, 2,5-dimethylfuran, 2-pentylfuran, 2,3-dihydrofuran, 1,3-dioxolane, 2-methyl-1,3-dioxolane, γ-butyrolactone, pyrrole, 1-methylpyrrole, pyridine, 2,6-dimethylpyridine, pyrimidine, and 4-methylpyrimidine. Charge transfer was the dominant mechanism in the majority of these NO<sup>+</sup> reactions generating the respective M<sup>+</sup> parent cation, but in the pyridine, pyrimidine, and 4-methylpyrimidine reactions, stable NO<sup>+</sup>M adduct ions were the major products with M<sup>+</sup> ions as minor products. The reactions of dioxolanes with NO<sup>+</sup> proceeded by hydride ion transfer only producing (M-H)<sup>+</sup> ions. Fragmentation of the excited nascent product ions (M<sup>+</sup>)<sup>∗</sup> did not occur for the majority of these reactions under the particular chosen conditions of the SRI-TOF-MS reactor, but partial fragmentation did occur in the 2,3-dihydrofuran and 2-pentylfuran reactions. However, lowering of the E/N in the drift tube suppresses fragmentation of (M<sup>+</sup>)<sup>∗</sup> ions and promotes the formation of NO<sup>+</sup>M adduct ions, whereas increasing E/N has the opposite effect, as expected. The product ion distributions were seen to be independent of the humidity of the sample gas.

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Mochalski, P., Unterkofler, K., Španěl, P., Smith, D., & Amann, A. (2015). Product ion distributions for the reactions of NO+ with some N-containing and O-containing heterocyclic compounds obtained using SRI-TOF-MS. International Journal of Mass Spectrometry, 386, 42–46. https://doi.org/10.1016/j.ijms.2015.06.003

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