Investigation of corona discharge ionization of barbituric acid using ion mobility spectrometry along with quantum chemical calculations

Ghahremani, Masoumeh; Salehabadi, Hafezeh; Bahrami, Hamed; Amanlou, Massoud

doi:10.1177/1469066721993745

Cited by 1 publication

(2 citation statements)

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“…The origin of each PIP, and the occurred reactions in the system during proton transfer to the sample are related to the variation of the relative intensity of the peaks in IMS spectra over elapsed time. 40 The variation of gabapentin PIPs intensities over the elapsed time at a cell temperature of 200°C in the presence of hydronium RIs is illustrated in Figure 2. Since the protonation of sample molecules occurs through their interaction with RIs, the intensity of RIP decreases sharply when the sample enters the ionization region.…”

Section: Resultsmentioning

confidence: 99%

“…The schematic view of the device components arrangement has been reported in our previous published work. 40 A continuous corona discharge ionization source with point-to-plane geometry was employed in this instrument. The ionization region is designed in such a way that the analyte molecules are not introduced directly near the corona discharge electrode to ensure that sample ionization occurs through collision with reactant ions.…”

Section: Instrumentmentioning

confidence: 99%

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Protonation of gabapentin: Ion mobility spectrometry and computational study

Tozihi,

Bahrami,

Zarifian

et al. 2023

Eur J Mass Spectrom (Chichester)

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Protonation of gabapentin was studied using corona discharge ion mobility spectrometry with two types of reactant ions at temperature of 200°C. It was found that at elevated temperatures, ionization of gabapentin proceeds via two channels, including the protonation and reactant ion attachment, in the presence of both hydronium and ammonium reactant ions. The effect of the sample concentration on the relative intensity of product ion peaks was also studied. It turned out that in high concentrations, in addition to the protonation of gabapentin, binding of the reactant ion and the formation of proton-bound dimer also occurred, while in low concentrations, the only product of the ionization process is protonated gabapentin. Density functional theory (DFT) with B3LYP and M062X functionals employing the same basis set 6-311++G(d,p) was used to extend the experimental findings. The structures of the several conformers of neutral and protonated gabapentin were obtained. Based on them, topical proton affinity and topical gas-phase basicity of gabapentin were calculated for selected conformers. The attachment of reactant ions to neutral gabapentin and formation of proton-bound dimer were thermodynamically studied.

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Section: Resultsmentioning

confidence: 99%

Section: Instrumentmentioning

confidence: 99%