Measurement of Binding Selectivities by Electrospray Ionization Mass Spectrometry

该项目由分析和表面化学计划支持，并由德克萨斯大学奥斯汀分校的Brodbelt教授执行，其四个主要目标是：1）通过比较电喷雾电离质谱中适当离子的强度来测量主客体系统中的结合亲和力，2）确定溶剂效应和其他溶液条件对结合选择性的影响，同样如质谱中的离子强度所证明的，3）测量合成主体配体的结合亲和力（与将制备这些新类似物的其它研究小组合作完成的工作）和4）使用气相氢和氘交换反应来探测主客体络合物的结构。所有质谱将使用连接至离子阱质谱仪的电喷雾电离源记录。本项目利用电喷雾离子化质谱法快速准确地测定客体离子与主体分子（包括有机化学基团合成的新主体分子）之间的结合强度。 这项工作的显著优点是，相对结合强度可以直接从质谱中离子的相对强度进行评估。 在参与这项工作的研究生中，相当大一部分是妇女或代表性不足的群体。

The four main objectives of this project supported by the Analytical and Surface Chemistry Program, and carried out by Professor Brodbelt of the University of Texas at Austin are 1) the measurement of binding affinities in host guest systems through comparison of the intensities of appropriate ions in the electrospray ionization mass spectrum, 2) determination of the influence of solvent effects and other solution conditions on binding selectivities, again as evidenced by ion intensities in the mass spectrum, 3) measurement of binding affinities for synthetic host ligands (work done in collaboration with other research groups that will prepare these new analogs) and 4)use of gas phase hydrogen and deuterium exchange reactions for probing the structures of the host guest complexes. All of the mass spectra will be recorded with an electrospray ionization source linked to an ion trap mass spectrometer. This project uses electrospray ionization mass spectrometry to rapidly and accurately determine the strengths of binding between guest ions and host molecules, including new host molecules synthesized by organic chemistry groups. The telling advantage of this work is that the relative binding strengths can be assessed directly from the relative intensities of the ions in the mass spectrum. Of the graduate students involved in this work, a sizable fraction are comprised of women or underrepresented groups.