Mass Spectrometry Letters

Korean Society for Mass Spectrometry (한국질량분석학회)
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Structural Analysis of the Cu-binding Site in the [Cu·dCMP·dCMP-H]1- Complex

  • Jung, Sang-Mi (Department of Applied Chemistry, Kumoh National Institute of Technology) ;
  • Kim, Ho-Tae (Department of Applied Chemistry, Kumoh National Institute of Technology)
  • Received : 2013.11.18
  • Accepted : 2013.12.04
  • Published : 2013.12.30
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Abstract

The Cu-binding site in the $[Cu{\cdot}dCMP{\cdot}dCMP-H]^{1-}$ complex was investigated. The tandem mass (MS/MS) spectra of the [$[Cu{\cdot}dCMP{\cdot}dCMP-H]^{1-}$ parent ion showed $[dCMP{\cdot}Cu{\cdot}H_2PO_4+CONH]^{1-}$ fragment ions. Therefore, we propose that the Cu cation is simultaneously coordinated to the phosphate site and cytosine moiety in the stable geometry of the $[Cu{\cdot}dCMP{\cdot}dCMP-H]^{1-}$ complex. Three geometries for the complex were considered in an attempt to optimize the structure of the $[Cu{\cdot}dCMP{\cdot}dCMP-H]^{1-}$ complex. The ab initio calculations were performed at the $B3LYP/6-311G^{**}$ level.

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References

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