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Bond energy is the energy required to break a bond homolytically. These values are usually expressed in units of kcal/mol or kJ/mol and are referred to as bond dissociation energies when given for specific bonds or average bond energies when indicated for a given type of bond over many compounds. Firstly, the bond dissociation energy for a single bond is weaker than that of a double bond, which in turn is weaker than that of a triple bond. Secondly, hydrogen forms relatively strong bonds with...
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Fragmentation behavior of DOTA complexes under different activation conditions.

S Beck1, S Trog1, S Knizia1

  • 1Department of Chemistry, Humboldt-Universität zu Berlin, Brook-Taylor Str. 2, 12489, Berlin, Germany.

Journal of Mass Spectrometry : JMS
|April 30, 2017
PubMed
Summary

Fragmentation patterns of DOTA-metal complexes were studied using various activation methods. Elemental compositions of fragments were identified, revealing trends related to metal properties and detecting specific lanthanide, aluminium, and indium species.

Keywords:
CIDDOTAESIHCDIRMPD

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Area of Science:

  • Analytical Chemistry
  • Mass Spectrometry
  • Coordination Chemistry

Background:

  • DOTA-metal complexes are crucial in various applications, including medical imaging and therapy.
  • Understanding their fragmentation behavior is key to characterizing these complexes and their stability.

Purpose of the Study:

  • To investigate the fragmentation pathways of DOTA-metal complexes under different activation conditions.
  • To identify fragment ions and elucidate fragmentation trends based on metal properties.
  • To explore water capture mechanisms during dissociation.

Main Methods:

  • Electrospray ionization (positive and negative ion modes).
  • Collision-induced dissociation (CID), infrared-multiphoton dissociation (IRMPD), and higher-energy collisional dissociation (HECD).
  • High-resolution accurate mass measurements for elemental composition determination.
  • Deuterium labeling experiments.

Main Results:

  • Characteristic fragment ions were observed for DOTA-metal complexes under all activation methods.
  • Elemental compositions of fragment ions were unambiguously identified.
  • Fragmentation trends correlated with metal size and periodic table location (e.g., CO2, alkyl, amine eliminations).
  • Lanthanide, aluminium, and indium species with even oxidation states or radicals were detected.
  • Water capture during activation was investigated using deuterium labeling.

Conclusions:

  • Fragmentation analysis provides valuable insights into the structure and stability of DOTA-metal complexes.
  • Metal properties significantly influence fragmentation pathways.
  • The study establishes a foundation for the structural characterization of novel DOTA-metal complexes using mass spectrometry.