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Structural studies of metal ligand complexes by ion mobility-mass spectrometry

  • Original Research
  • Published:
International Journal for Ion Mobility Spectrometry

Abstract

Collision cross sections (CCS) have been measured for three salen ligands, and their complexes with copper and zinc using travelling-wave ion mobility-mass spectrometry (TWIMS) and drift tube ion mobility-mass spectrometry (DTIMS), allowing a comparative size evaluation of the ligands and complexes. CCS measurements using TWIMS were determined using peptide and TAAH calibration standards. TWIMS measurements gave significantly larger CCS than DTIMS in helium, by 9 % for TAAH standards and 3 % for peptide standards, indicating that the choice of calibration standards is important in ensuring the accuracy of TWIMS-derived CCS measurements. Repeatability data for TWIMS was obtained for inter- and intra-day studies with mean RSDs of 1.1 % and 0.7 %, respectively. The CCS data obtained from IM-MS measurements are compared to CCS values obtained via the projection approximation, the exact hard spheres method and the trajectory method from X-ray coordinates and modelled structures using density functional theory (DFT) based methods.

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Acknowledgments

We thank Loughborough University for the award of a studentship to V.E.W and AstraZeneca for financial support. Research support from the ICIQ Foundation, Spanish Ministerio de Economia y Competitividad (MINECO grant CTQ2011-29054-C02-02) and the Generalitat de Catalunya (2009SGR-00259) is gratefully acknowledged. Waters and the BBSRC are acknowledged for the award of a strategic CASE studentship to E.J. The BMSS (British Mass Spectrometry Society) is thanked for proving the funds for a pipette puller enabling the nanospray experiments on the DTIMS.

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Authors and Affiliations

  1. Centre for Analytical Science, Department of Chemistry, Loughborough University, Loughborough, Leicestershire, LE11 3TU, UK

    Victoria E. Wright, James C. Reynolds, Steven D. R. Christie & Colin S. Creaser

  2. Institute of Chemical Research of Catalonia (ICIQ), Tarragona, Spain

    Fernando Castro-Gómez & Carles Bo

  3. School of Chemistry, University of Edinburgh, Joseph Black Building, The King’s Buildings, West Mains Road, Edinburgh, EH9 3JJ, UK

    Ewa Jurneczko & Perdita Barran

  4. Pharmaceutical Development, AstraZeneca, Macclesfield, Cheshire, SK10 2NA, UK

    Andrew Poulton

  5. Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Tarragona, Spain

    Carles Bo

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  1. Victoria E. Wright
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  2. Fernando Castro-Gómez
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  4. James C. Reynolds
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  9. Colin S. Creaser
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Correspondence to Colin S. Creaser.

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Wright, V.E., Castro-Gómez, F., Jurneczko, E. et al. Structural studies of metal ligand complexes by ion mobility-mass spectrometry. Int. J. Ion Mobil. Spec. 16, 61–67 (2013). https://doi.org/10.1007/s12127-013-0122-8

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  • DOI: https://doi.org/10.1007/s12127-013-0122-8

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