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首页> 外文期刊>Journal of mass spectrometry: JMS >Sulfides: Chemical ionization induced fragmentation studied with Proton Transfer Reaction-Mass Spectrometry and density functional calculations
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Sulfides: Chemical ionization induced fragmentation studied with Proton Transfer Reaction-Mass Spectrometry and density functional calculations

机译：硫化物：质子转移反应质谱法研究化学电离诱导的碎片并进行密度泛函计算

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摘要

We report the energy-dependent fragmentation patterns upon protonation of eight sulfides (organosulfur compounds) in Proton Transfer Reaction-Mass Spectrometry (PTR-MS). Studies were carried out, both, experimentally with PTR-MS, and with theoretical quantum-chemical methods. Charge retention usually occurred at the sulfur-containing fragment for short chain sulfides. An exception to this is found in the unsaturated monosulfide allylmethyl sulfide (AMS), which preferentially fragmented to a carbo-cation at m/z 41, C_3H_5~+. Quantum chemical calculations (DFT with the M062X functional 6-31G(d,p) basis sets) for the fragmentation reaction pathways of AMS indicated that the most stable protonated AMS cation at m/z 89 is a protonated (cyclic) thiirane, and that the fragmentation reaction pathways of AMS in the drift tube are kinetically controlled. The protonated parent ion MH+ is the predominant product in PTR-MS, except for diethyl disulfide at high collisional energies. The saturated monosulfides R-S-R' (with R
机译：我们报告质子转移反应质谱（PTR-MS）中的八个硫化物（有机硫化合物）质子化时的能量依赖的碎裂模式。使用PTR-MS和理论量子化学方法进行了实验研究。电荷保留通常发生在短链硫化物的含硫片段上。在不饱和单硫化物烯丙基甲基硫醚（AMS）中发现了一个例外，该不饱和单硫化物烯丙基甲基硫醚优选在m / z 41 C_3H_5〜+处断裂成碳正离子。 AMS裂解反应路径的量子化学计算（具有M062X功能性6-31G（d，p）基集的DFT）表明，在m / z 89处最稳定的质子化AMS阳离子是质子化（环状）硫杂环丁烷，并且动力学控制漂移管中AMS的裂解反应路径。质子化的母离子MH +是PTR-MS中的主要产物，除了在高碰撞能量下的二乙基二硫化物。饱和的单硫化物R-S-R'（R

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