Theoretical Mass Spectrometry

This book discusses fragmentation mechanisms of molecules under mass spectrometry conditions and the resulting peaks observed in ESI-MS/MS experiments. The underlying principles are used to understand everything from small molecules to biological poly-peptides collision induced dissociation. In a theoretical approach, gas phase reactivity of molecular ions is coupled with chemical dynamics simulations.

Autorentext

Kihyung Song, KNUE, Chungbuk, Korea. Riccardo Spezia, CNRS, Paris, France.

Inhalt
From the Content: - Basics of Mass Spectroscopy- Classical Trajectory- QM+MM Direct Dynamics- Dissociation Pathways- Product Ion Structure- Theoretical Mass Spectrum