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Structure Elucidation

Mass spectrometry is a valuable tool to gather information on the structure of new molecules and supramolecules. This is particularly important when the quantity of a sample is not sufficient for NMR investigatons, if the interpretation of NMR spectra is ambiguous, for paramagnetic samples or in case of fast exchange processes. The classical mass spectrometric method for structure elucidation is the careful interpretation of EI spectra. With the help of sophisticated tandem-mass spectrometric experiments, insight may also be gained into the structure of substances that require soft ionization methods like ESI and MALDI. For this purpose, fragmentation of mass-selected single species of interest is intentionally induced. It remains essential however to compare the fragmentation behaviour with that of similar structural derivatives. We trail complex fragmentation patterns in detail through multiple mass-selection/fragmentation sequences. H/D exchange in the gas phase is used as an additional valuable mass spectrometric tool for structure determination. 


  • A Cholesterol Containing pH-Sensitive Bistable [2]Rotaxane
    M. Berg, S. Nozinovic, M. Engeser, A. Lützen, Eur. J. Org. Chem. 2015, 5966-5978.
    DOI: 10.1002/ejoc.201500657

  • Identification and in vitro Analysis of the GatD/MurT Enzyme-Complex Catalyzing Lipid II Amidation in Staphylococcus aureus.
    D. Münch, T. Roemer, M. Engeser, H.G. Sahl, T. Schneider, PLoS Pathogens 2012, 8, e1002509.
    DOI: 10.1371/journal.ppat.1002509

  • Cleavage of Four Carbon-Carbon Bonds during Biosynthesis of the Griseorhodin A Spiroketal Pharmacophore
    Z. Yunt, K. Reinhardt, A. Li, M. Engeser, H.-M. Dahse, M. Gütschow, T. Bruhn, G. Bringmann, J. Piel, J. Am. Chem. Soc. 2009, 131, 2297-2305.
    DOI: 10.1021/ja807827k

  • Gas-phase H/D exchange of the protonated serine octamer cluster: "ion ping pong" of populations A and B
    U. Mazurek, M. Engeser, C. Lifshitz, Int. J. Mass Spectrom. 2006, 249/250, 473-476.
    DOI: 10.1016/j.ijms.2005.11.006

  • Mass Spectrometric Evidence for Catenanes and Rotaxanes from Negative-ESI FT‑ICR Tandem-MS-Experiments
    C. A. Schalley, P. Ghosh, M. Engeser, Int. J. Mass Spectrom. 2004, 232, 249-258.
    DOI: 10.1016/j.ijms.2004.02.003



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