Tozihi Manijeh, Bahrami Hamed, Garmabdashti Masoumeh
Department of Chemistry, University of Zanjan, Zanjan, 38791-45371, Iran.
Heliyon. 2024 Oct 29;10(21):e39942. doi: 10.1016/j.heliyon.2024.e39942. eCollection 2024 Nov 15.
This study investigates the impact of thermal decomposition on the ion mobility spectrum of L-alanine using ion mobility spectrometry (IMS) and computational methods. By employing a post-injection delay system, we examined the evolution of ion peaks corresponding to thermal decomposition products and their interaction with protonated alanine. Experimental results revealed that the observed ion mobility spectra predominantly feature protonated isomers and adduct ions. Computational analysis using Density Functional Theory (DFT) predicted the thermodynamically favored structures and stabilities of these products. Findings indicate that protonation at the nitrogen site in alanine is more stable than at the oxygen site, and observed peaks correspond to protonated isomers and adducts formed with ammonium ions. Further investigations showed that thermal decomposition of alanine generates ammonia, contributing to the formation of new adduct ions. This research provides new insights into the behavior of amino acids under thermal conditions with implications for analytical chemistry and biochemistry.
本研究利用离子迁移谱（IMS）和计算方法，研究了热分解对L-丙氨酸离子迁移谱的影响。通过采用进样后延迟系统，我们研究了对应于热分解产物的离子峰的演变及其与质子化丙氨酸的相互作用。实验结果表明，观察到的离子迁移谱主要特征为质子化异构体和加合离子。使用密度泛函理论（DFT）的计算分析预测了这些产物的热力学有利结构和稳定性。研究结果表明，丙氨酸中氮位点的质子化比氧位点的质子化更稳定，观察到的峰对应于质子化异构体和与铵离子形成的加合物。进一步的研究表明，丙氨酸的热分解会产生氨，这有助于形成新的加合离子。本研究为氨基酸在热条件下的行为提供了新的见解，对分析化学和生物化学具有重要意义。
