Abstract
The aggregation and conformation of deoxyguanosine (dG) in an ammonium acetate buffer solution were examined using mass spectrometry, ion mobility, and molecular mechanics/dynamics calculations. The nano-ESI mass spectrum indicated that 4 and 6 dGs cluster with 1 NH +4 ; 11 dGs with 2 NH +4 ; 14, 16, and 17 dGs with 3 NH +4 ; and 23 dGs with 4 NH +4 . The collision cross sections with helium were measured and compared with calculated cross sections of theoretical structures generated by molecular mechanics/dynamics calculations. Three distinct arrival time distribution (ATD) peaks were observed for (4dG + NH4)+. One peak was assigned to the quadruplex structure of (4dG + NH4)+, while the other two peaks corresponded to the quadruplex structures of (8dG + 2NH4)2+ and (12dG + 3NH4)3+, all with the same m/z. Four ATD peaks were observed for (6dG + NH4)+ and assigned to the globular structure of (6dG + NH4)+, and the quadruplex structures of (12dG + 2NH4)2+, (18dG + 3NH4)3+, and (24dG + 4NH4)4+. Two ATD peaks were observed for (11dG + 2NH4)2+ and assigned to the quadruplex structures of (11dG + 2NH4)2+ and (22dG + 4NH4)4+. All of the other clusters in the mass spectrum (14, 16, and 17 dGs with 3 NH +4 and 23 dGs with 4 NH +4 ) only had one peak in their ATDs and in all cases the theoretical structures in a quadruplex arrangement agreed with the experimental cross sections. These results provide compelling evidence that quadruplexes are present in solution and retain their structure during the spray process, dehydration, and detection.
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Published online May 23, 2005
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Baker, E.S., Bernstein, S.L. & Bowers, M.T. Structural characterization of G-quadruplexes in deoxyguanosine clusters using ion mobility mass spectrometry. J Am Soc Mass Spectrom 16, 989–997 (2005). https://doi.org/10.1016/j.jasms.2005.03.012
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DOI: https://doi.org/10.1016/j.jasms.2005.03.012