期刊
JOURNAL OF MASS SPECTROMETRY
卷 48, 期 3, 页码 367-378出版社
WILEY
DOI: 10.1002/jms.3153
关键词
Proton Transfer Reaction-Mass Spectrometry; sulfide; chemical ionization; fragmentation; density functional theory
资金
- Austrian Ministry of Science
- RFBR / FWF [09-03-91001a, I200-N19]
- National Science Technology Development Agency
- National Science Technology Development Agency (NANOTEC Center for Nanoscale Materials Design for Green Nanotechnology)
- Commission on Higher Education, Ministry of Education
- Provincia Autonoma di Trento
- Austrian Science Fund (FWF) [I 200] Funding Source: researchfish
- Austrian Science Fund (FWF) [I200] Funding Source: Austrian Science Fund (FWF)
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, C3H5+. 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
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据