2019
DOI: 10.1007/s13361-019-02321-4
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A Mechanistic Study of Protonated Aniline to Protonated Phenol Substitution Considering Tautomerization by Ion Mobility Mass Spectrometry and Tandem Mass Spectrometry

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Cited by 16 publications
(28 citation statements)
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“…28 It should be stated that the corresponding reduced mobilities from Kune et al are not given, and the cross-sections were obtained from a calibrated trapped ion mobility spectrometer using reference mobilities taken at room temperature, which may be one possible source of discrepancy. 28,46 With distinct mobilities that match literature values in their respective drift gases and temperatures and the chromatographic resolution presented in Fig. 2 and 3, it is safe to assume that both aniline species are the same as those observed in previous literature.…”
Section: Mobility and Separation Of Isomer Peaksmentioning
confidence: 99%
“…28 It should be stated that the corresponding reduced mobilities from Kune et al are not given, and the cross-sections were obtained from a calibrated trapped ion mobility spectrometer using reference mobilities taken at room temperature, which may be one possible source of discrepancy. 28,46 With distinct mobilities that match literature values in their respective drift gases and temperatures and the chromatographic resolution presented in Fig. 2 and 3, it is safe to assume that both aniline species are the same as those observed in previous literature.…”
Section: Mobility and Separation Of Isomer Peaksmentioning
confidence: 99%
“…Previous literature has used the term “protomers” to describe the molecular forms of the same species differed by the protonation sites. Notable examples include aniline, benzocaine and its analogues, , nicotine, , and porphyrin derivatives . The reported cases of charge isomerism have often been based on discrepancies observed in the arrival time distribution (ATD) obtained in polarized buffer gases of which at least one feature has a CCS much larger than expected.…”
Section: Introductionmentioning
confidence: 99%
“…Therefore, theoretical chemistry calculations are usually coupled to the IM–MS experiments. Density functional theory (DFT), molecular mechanics (MM), molecular dynamics (MD), or different couplings of these structure calculation methods are applied to provide detailed three-dimensional structures from the experimentally determined CCS. , , The best experiment–theory CCS value agreement (often empirically fixed at ≤5% deviation) is then used as the criterion to choose the three-dimensional structure(s) representing the ion shape sampled by IM–MS. Structural interpretations can then be undertaken.…”
Section: Introductionmentioning
confidence: 99%