Carroy Glenn, Lemaur Vincent, Henoumont Céline, Laurent Sophie, De Winter Julien, De Pauw Edwin, Cornil Jérôme, Gerbaux Pascal
Organic Synthesis and Mass Spectrometry Laboratory, Interdisciplinary Center for Mass Spectrometry, Research Institute for Science and Engineering of Materials, University of Mons, UMONS, 23 Place du Parc, 7000, Mons, Belgium.
Mass spectrometry Laboratory, University of Liège, B-4000, Liège, Belgium.
J Am Soc Mass Spectrom. 2018 Jan;29(1):121-132. doi: 10.1007/s13361-017-1816-7. Epub 2017 Oct 2.
Supramolecular mass spectrometry has emerged in the last decade as an orthogonal method to access, at the molecular level, the structures of noncovalent complexes extracted from the condensed phase to the rarefied gas phase using electrospray ionization. It is often considered that the soft nature of the ESI source confers to the method the capability to generate structural data comparable to those in the condensed phase. In the present paper, using the ammonium ion/cucurbituril combination as a model system, we investigate using ion mobility and computational chemistry the influence of the instrumental parameters on the topology, i.e., internal versus external association, of gaseous host/guest complex ions. MS and theoretical data are confronted to condensed phase data derived from nuclear magnetic resonance spectroscopy to assess whether the instrumental parameters can play an insidious role when trying to derive condensed phase data from mass spectrometry results. Graphical Abstract ᅟ.
在过去十年中，超分子质谱已成为一种正交方法，可在分子水平上获取通过电喷雾电离从凝聚相提取到稀薄气相中的非共价复合物的结构。人们通常认为，电喷雾电离源的软性质赋予该方法生成与凝聚相中数据相当的结构数据的能力。在本文中，我们以铵离子/葫芦脲组合作为模型系统，利用离子淌度和计算化学研究仪器参数对气态主体/客体复合离子拓扑结构（即内部与外部缔合）的影响。将质谱和理论数据与源自核磁共振光谱的凝聚相数据进行对比，以评估在试图从质谱结果推导凝聚相数据时仪器参数是否会起到潜在作用。图形摘要ᅟ。
