Proton Transfer Accounting for Anomalous Collision-Induced Dissociation of Proton-Bound Hoogsteen Base Pair of Cytosine and Guanine
- Authors
- Park, Jeong Ju; Lee, Choong Sik; Han, Sang Yun
- Issue Date
- Dec-2018
- Publisher
- SPRINGER
- Keywords
- Proton-bound Hoogsteen base pairs; Energy-resolved collision-induced dissociation (ER-CID); Guanine; Cytosine; Proton transfer
- Citation
- JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, v.29, no.12, pp.2368 - 2379
- Journal Title
- JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
- Volume
- 29
- Number
- 12
- Start Page
- 2368
- End Page
- 2379
- URI
- https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/3003
- DOI
- 10.1007/s13361-018-2060-5
- ISSN
- 1044-0305
- Abstract
- To understand the anomalous collision-induced dissociation (CID) behavior of the proton-bound Hoogsteen base pair of cytosine (C) and guanine (G), C:H+center dot center dot center dot G, we investigated CID of a homologue series of proton-bound heterodimers of C, 1-methylcytosine, and 5-methylcytosine with G as a common base partner. The CID experiments were performed in an energy-resolved way (ER-CID) under both multiple and near-single collision conditions. The relative stabilities of the protonated complexes examined by ER-CID suggested that the proton-bound complexes produced by electrospray ionization in this study are proton-bound Hoogsteen base pairs. On the other hand, in contrast to the other base pairs, CID of C:H+center dot center dot center dot G exhibited more abundant productions of C:H+, the fragment protonated on the moiety with a smaller proton affinity, than that of G:H+. This appeared to contradict general prediction based on the kinetic method. However, further theoretical exploration of potential energy surfaces found that there can be facile proton transfers in the proton-bound Hoogsteen base pairs during the CID process, which makes the process accessible to an additional product state of O-protonated C for C:H+ fragments. The presence of an additional dissociation channel, which in other words corresponds to twofold degeneracy in the transition state leading to C:H+ fragments, effectively doubles the apparent reaction rate for production of C:H+. In this way, the process gives rise to the anomaly, the observed pronounced formation of C:H+ in the CID of the proton-bound Hoogsteen base pair, C:H+center dot center dot center dot G.
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