Sequential ortho effects: characterization of novel [M - 35]+ fragment ions in the mass spectra of 2-alkyl-4, 6-dinitrophenols |
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Authors: | John S. Riley Tomas Baer G. Dean Marbury |
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Affiliation: | 1. Department of Chemistry, University of North Carolina, 27599-3290, Chapel Hill, NC 2. Department of Environmental Science and Engineering, University of North Carolina, Chapel Hill, North Carolina, USA
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Abstract: | High-resolution mass spectrometry (HRMS), hybrid tandem mass spectrometry (MS/MS) (EBqQ), and photoelectron-photoion coincidence (PEPICO) experiments were conducted to examine a possible ortho-ortho effect resulting in a novel [M - 35]+ fragment ion in 2-alkyl-4, 6-dinitrophenols. For compounds having ethyl or larger alkyl substituents, [M35]+ was observed only when [M - 18]+ ions were present, with the ortho nitro group being involved in the reaction to [M- 35]+. For [M - 18]+ and [M - 35]+, HRMS results were consistent with losses of H2O and H2O + OH, respectively, whereas MS/MS results indicated a sequential reaction due to metastable dissociations. The appearance energy determined by PEPICO for [M - 35]+ was found to be greater than the appearance energy for [M - 18]+, thus supporting a sequential reaction. 69–75). |
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