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Thymine quintets and their higher order assemblies studied by electrospray ionization mass spectrometry and theoretical calculation
Qiu, Bo; Qin, Zhen; Liu, Jia; Luo, Hai
2011-06-01
Source PublicationJOURNAL OF MASS SPECTROMETRY
ISSN1076-5174
Volume46Issue:6Pages:587-594
AbstractWe previously reported that thymine molecules can specifically form a pentameric magic number cluster named as thymine quintet in the presence of K(+), Rb(+) and Cs(+). Actually, thymine decamer and doubly charged thymine 15-mer metaclusters can be observed along with thymine quintet in the ESI mass spectra of thymine with the addition of K(+), Rb(+) and Cs(+). The product ion spectra of these metaclusters, especially the 15-mer with hetero central ions, indicate that they are higher order assemblies of thymine quintets. The collision-induced dissociation experiments show that the gas-phase stabilities of these metaclusters depend on the size of the central ions, following the order Cs(+) > Rb(+) > K(+), while K(+) leads to the highest dissociation energy of a thymine quintet. The optimized structures of thymine quintet and decamer were provided by density functional theory calculations, which showed that thymine quintet is bowl-shaped and its tilting angle increases with the size of the central ion. Furthermore, the chirality of thymine quintet was defined for the first time and the resulting different diastereoisomers of thymine decamers were also revealed by the calculation study. Copyright (C) 2011 John Wiley & Sons, Ltd.
KeywordNucleobases Cluster Ions Mass Spectrometry Density Functional Calculations Chirality
DOI10.1002/jms.1928
Indexed BySCI
Language英语
WOS IDWOS:000291404500009
PublisherWILEY-BLACKWELL
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/71772
Collection中国科学院化学研究所
Corresponding AuthorLuo, Hai
AffiliationPeking Univ, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China
Recommended Citation
GB/T 7714
Qiu, Bo,Qin, Zhen,Liu, Jia,et al. Thymine quintets and their higher order assemblies studied by electrospray ionization mass spectrometry and theoretical calculation[J]. JOURNAL OF MASS SPECTROMETRY,2011,46(6):587-594.
APA Qiu, Bo,Qin, Zhen,Liu, Jia,&Luo, Hai.(2011).Thymine quintets and their higher order assemblies studied by electrospray ionization mass spectrometry and theoretical calculation.JOURNAL OF MASS SPECTROMETRY,46(6),587-594.
MLA Qiu, Bo,et al."Thymine quintets and their higher order assemblies studied by electrospray ionization mass spectrometry and theoretical calculation".JOURNAL OF MASS SPECTROMETRY 46.6(2011):587-594.
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