Kuki Ákos, Nagy Lajos, Zsuga Miklós, Kéki Sándor
Department of Applied Chemistry, University of Debrecen, Egyetem tér 1, Debrecen, H-4032, Hungary.
J Mass Spectrom. 2017 Oct;52(10):672-680. doi: 10.1002/jms.3971.
The classical semi-quantitative Rice-Ramsperger-Kassel (RRK) theory was used for the calculation of the internal energy dependent reaction rate coefficient of the collision-induced dissociation (CID) reaction in tandem mass spectrometry (MS/MS). The survival yield (SY) was determined by the reaction rate equation for the unimolecular dissociation of the precursor ion. The parameters of the rate equation and the RRK model were approximated based on the instrumental conditions. We used the RRK equation for the description of the basic behavior of the fragmentation reactions and for the estimation of the internal energy of the precursor ion. The critical energies for fragmentation (E ) of various molecules were estimated and compared with those reported in the literature. The model was extended by taking into account the initial internal energy distribution of the ions created in the ion source. It must be emphasized that our approach provides only a crude estimate for E .
经典的半定量赖斯-拉姆斯佩格-卡塞尔（RRK）理论用于计算串联质谱（MS/MS）中碰撞诱导解离（CID）反应的内能相关反应速率系数。通过前体离子单分子解离的反应速率方程确定存活产率（SY）。速率方程和RRK模型的参数根据仪器条件进行近似。我们使用RRK方程描述碎裂反应的基本行为并估计前体离子的内能。估计了各种分子的碎裂临界能量（E），并与文献报道的值进行了比较。通过考虑离子源中产生的离子的初始内能分布对模型进行了扩展。必须强调的是，我们的方法仅对E提供了粗略估计。
