Department of Chemistry, University of Zanjan, Zanjan, Iran.
Department of Medicinal Chemistry, School of Pharmacy, Zanjan University of Medical Sciences, Zanjan, Iran.
Eur J Mass Spectrom (Chichester). 2021 Feb;27(1):39-47. doi: 10.1177/1469066721993745. Epub 2021 Feb 9.
This study aimed at examining atmospheric-pressure chemical ionization of barbituric acid through the corona discharge ion mobility spectrometry (CD-IMS) and the quantum chemical calculations. The results indicated two product ion peaks in the IMS spectrum of barbituric acid. The thermal decomposition of the barbituric acid sample was investigated by scanning the temperature of the injection port and analyzing the temporal evolution of the IMS peaks over elapsed time. It was found that the barbituric acid sample was not thermally decomposed in the injection port of the instrument. Experimental evidences were collected by changing the reactant ions, concentration of barbituric acid sample, and IMS cell temperature. The two observed peaks were then assigned to cationic form and oxygen protonated isomers of barbituric acid. The positions of the product ion peaks were explicated considering the dipole moments of the product ions.
本研究旨在通过电晕放电离子淌度谱（CD-IMS）和量子化学计算来考察巴比妥酸的常压化学电离。结果表明，在巴比妥酸的 IMS 谱中出现了两个产物离子峰。通过扫描进样口的温度，并分析 IMS 峰随时间的演化，研究了巴比妥酸样品的热分解情况。结果发现，巴比妥酸样品在仪器的进样口中并未发生热分解。通过改变反应离子、巴比妥酸样品的浓度和 IMS 池温度收集了实验证据。然后，将这两个观察到的峰分配给巴比妥酸的阳离子形式和氧质子化异构体。考虑到产物离子的偶极矩，解释了产物离子峰的位置。
