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首页> 外文期刊>Journal of mass spectrometry: JMS >Fragmentation studies of pentacoordinated bisaminoacylspirophosphoranes by negative electrospray ionization mass spectrometry
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Fragmentation studies of pentacoordinated bisaminoacylspirophosphoranes by negative electrospray ionization mass spectrometry

机译：负配位电喷雾质谱法研究五配位双氨基酰基螺膦类化合物的裂解

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摘要

Fragmentation pathways of a series of pentacoordinated bisaminoacylspirophosphoranes were elucidated by electrospray ionization multistage mass spectrometry (ESI-MSn) in negative mode. The deprotonated ions of pentacoordinated bisaminoacylspirophosphoranes tend to eliminate a corresponding amino acid to form base peak. The hydrogen/deuterium exchange experiment, the high-resolution mass spectrometry, ~(13)C stable isotope labeling experiment and theoretical calculations were used to rationalize the proposed fragmentation pathways and to verify the differences between the fragmentation pathways. The results indicate that the negative molecular ions of pentacoordinated bisaminoacylspirophosphoranes dissociate through its open-chain tricoordinated tautomers. The relative Gibbs free energies (?"G) of the product ions and proposed fragmentation pathways were estimated using the B3LYP/6-31 + + G(d, p) model. The results have some potential applications in the identification structures of similar spirophosphorane compounds by ESI-MSn.
机译：通过电喷雾电离多级质谱法（ESI-MSn）以负模式阐明了一系列五配位的双氨基酰基螺旋磷光烷的裂解途径。五配位的双氨基酰基螺磷鎓的去质子化离子倾向于消除相应的氨基酸以形成碱基峰。使用氢/氘交换实验，高分辨率质谱，〜（13）C稳定同位素标记实验和理论计算来合理化提出的裂解途径并验证裂解途径之间的差异。结果表明，五配位的双氨基酰基螺基膦酸酯的负分子离子通过其开链三配位互变异构体解离。使用B3LYP / 6-31 + + G（d，p）模型估算了产物离子的相对吉布斯自由能（？“ G）和拟议的裂解途径，该结果在类似螺磷磷烷的鉴定结构中具有潜在的应用价值ESI-MSn分析化合物。

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