The study of unsubstituted and disubstituted beta-cyclodextrins (beta-CDs) by ESI-mass spectrometry is reported, applying a cone-induced fragmentation in the presence of a twofold excess of sodium chloride, in order to gain information about the fragmentation of the different regioisomers. On the basis of the fragmentation pattern observed for the unsusbstituted beta-CD, a statistical model shows that the fragments generated by every regioisomer of a disubstituted CD (AB, AC, and AD) are expected to differ in their relative intensity and, therefore, they can be used for correctly identifying the three different regioisomers. The model was tested on the three regioisomeric (AB, AC, and AD) diamino-beta-CDs and ditosyl-beta-CD and on the AC and AD regioisomers of dimesitylenesulphonyl-beta-CD, allowing in every case through statistical analysis of the fragmentation pattern the correct assignment of every regioisomer on the basis of an ESI mass spectrum (single quadrupole analyzer, high cone voltage) of the pure compounds. The absolute intensities of the fragmentation peaks were voltage-dependent but their ratios was voltage-independent, indicating that no mass bias in peak ratios is introduced by the analyzer. Given the fast time of analysis and its general applicability, independently from the substituents, we propose our method as an easy way to identify the regioisomers of disubstituted beta-CDs.

中文翻译：

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未取代和二取代的β-环糊精的ESI质谱分析：断裂模式和AB，AC，AD区域异构体的鉴定。

据报道，通过ESI-质谱对未取代和二取代的β-环糊精（β-CDs）进行了研究，目的是在两倍过量的氯化钠存在下应用锥孔诱导的裂解，以获取有关不同裂解的信息。区域异构体。根据观察到的未取代的β-CD的碎片图谱，统计模型表明，由双取代CD的每个区域异构体（AB，AC和AD）生成的碎片的相对强度均不同，因此，它们可用于正确识别三种不同的区域异构体。该模型在三种区域异构体（AB，AC和AD）二氨基β-CD和二甲苯磺酰基-β-CD以及二亚甲基亚磺酰基-β-CD的AC和AD区域异构体上进行了测试，在每种情况下，都可以通过对碎片图谱进行统计分析，根据纯化合物的ESI质谱（单四极杆分析仪，高锥电压）对每个区域异构体进行正确分配。碎片峰的绝对强度与电压有关，但它们的比率与电压无关，这表明分析仪未引入峰比率的质量偏差。鉴于分析时间短且其普遍适用性（独立于取代基），我们提出了将本方法作为鉴定二取代β-CD区域异构体的简便方法的建议。碎片峰的绝对强度与电压有关，但它们的比率与电压无关，这表明分析仪未引入峰比率的质量偏差。鉴于分析时间短且其普遍适用性（独立于取代基），我们提出了将本方法作为鉴定二取代β-CD区域异构体的简便方法的建议。碎片峰的绝对强度与电压有关，但它们的比率与电压无关，这表明分析仪未引入峰比率的质量偏差。鉴于分析时间短且其普遍适用性（独立于取代基），我们建议采用本方法作为鉴定二取代β-CD区域异构体的简便方法。