Fragmentations and proton-transfer mechanisms of gaseous radical-cationic tryptophan: A theoretical study

Matthew S. MacLennan, Kailee N. Sutherland, Galina Orlova
  • Journal of Molecular Structure THEOCHEM, November 2007, Elsevier
  • DOI: 10.1016/j.theochem.2007.07.008

computational study of the high-voltage breakdown of tryptophan

What is it about?

Amino acids do not have reliable ionization energies, even though they are important for large amounts of scientific work such as proteomics. We calculated how the chemical bonds in the amino acid molecule 'tryptophan' would break when subject to voltage that would be strong enough to rip an electron out of its structure. We found that some chemical bonds in the molecule break and that a hydrogen atom "jumps" from one location to another.

Why is it important?

This work is important because it helps to explain some important behaviour of amino acids under high-voltage electrospray ionization situations, such as occurs in collision induced mass spectrometry, which is the work-horse behind huge amounts of analytical chemistry work such as forensics, environmental assessment and proteomics.

Read Publication

http://dx.doi.org/10.1016/j.theochem.2007.07.008

The following have contributed to this page: Mr Matthew Simon MacLennan