DISTINCTION BETWEEN LINEAR & ANGULAR 1,2 ALKYLENEDIOXY BENZOFURAZANS

这是一个关注大众的合作项目 1，2-亚烷基二氧基苯并呋喃及其衍生物的光谱特性 -苯并呋喃，这是一类具有 药理上的重要性。感兴趣的化合物产生离子 无论是线性的还是角度的，这都是对构型的诊断。 我们提供了高分辨率质谱学方面的专业知识 验证了这些离子和其他碎片离子的公式。我们也 进行了高分辨率的母离子扫描，以确定 构型差异离子与CAD和MI MS/MS 确定碎片模式和关系的实验 这些化合物的电致电离质谱图中的离子。从信息中 由这些实验提供，这些碎片的方案 已经提出了几类化合物，这将增加 质谱学知识库。我们还应用了分子轨道 了解裂解的计算和分子模拟 这类化合物，可能在医学上有用处。

This is a collaborative project that focuses upon the mass spectral characteristics of the 1,2-alkylenedioxy-benzofurazans and -benzofuroxans, which are classes of compounds that have pharmacological importance. The compounds of interest produce ions that are diagnostic to the configuration, whether linear or angular. We provided expertise in high-resolution mass spectrometry which verified the formulas of these and other fragment ions. We also performed high-resolution parent-ion scans to ascertain the origins of ions of configurational distinction along with CAD and MI MS/MS experiments to determine fragmentation patterns and relationships of ions in the EI mass spectra of these compounds. From information provided by these experiments, schemes of fragmentation for these classes of compounds have been proposed, which would add to the mass-spectral knowledge base. We have also applied molecular orbital calculations and molecular modeling to understand the frag ment ations of this class of compounds, which maybe medicinally useful.