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首页> 外文期刊>Journal of mass spectrometry: JMS >Non-thermal internal energy distribution of ions observed in an electrospray source interfaced with a sector mass spectrometer
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Non-thermal internal energy distribution of ions observed in an electrospray source interfaced with a sector mass spectrometer

机译：在与扇区质谱仪对接的电喷雾源中观察到的离子的非热内部能量分布

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摘要

The internal energy distribution P(E_(int)) of ions emitted in an electrospray (ESI) source interfaced with a sector mass spectrometer is evaluated by using the experimental survival yield (SY) method including the kinetic shift. This method is based on the relationship between the degree of fragmentation of an ion and its amount of internal energy and uses benzylpyridinium cations due to their simple fragmentation scheme. Quantum chemical calculations are performed, namely at G3(MP2)//B3LYP and QCISD/MP2 levels of theory. The results show that the internal energy distribution of the ions emitted in the ESI source interfaced with a sector analyzer is very narrow. The MassKinetics software is used to confirm these observations. The P(E _(int)) is the parameter that allows to fit the experimental SY of each substituted benzylpyridinium cation with theoretical mass spectra generated by the MassKinetics software. The resulting internal energy distributions are similar to the ones obtained with the experimental SY method. This indicates that in the present experimental conditions, P(E_(int)) cannot be compared with a 'thermal-like' Boltzmann distribution. In addition, it appears that with the sector analyzer, increasing the collision energy in the first pumping stage of the ESI source does not correspond to a warm-up of the produced ions.
机译：通过使用包括动态位移在内的实验存活率（SY）方法，评估与扇区质谱仪对接的电喷雾（ESI）源中发射的离子的内部能量分布P（E_（int））。该方法基于离子的裂解程度与其内部能量之间的关系，并由于其简单的裂解方案而使用了苄基吡啶鎓阳离子。进行量子化学计算，即在理论的G3（MP2）// B3LYP和QCISD / MP2级别进行。结果表明，与扇区分析仪相连的ESI源中发射的离子的内部能量分布非常狭窄。 MassKinetics软件用于确认这些观察结果。 P（E _（int））是使每个取代的苄基吡啶鎓阳离子的实验SY与MassKinetics软件生成的理论质谱拟合的参数。产生的内部能量分布类似于通过实验SY方法获得的内部能量分布。这表明在当前的实验条件下，P（E_（int））无法与“类热”玻耳兹曼分布进行比较。此外，似乎使用扇区分析器在ESI源的第一个泵送阶段增加碰撞能量并不对应于所产生离子的预热。

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