What is mass spectrum: Definition and 1 Discussions
A mass spectrum is a histogram plot of intensity vs. mass-to-charge ratio (m/z) in a chemical sample, usually acquired using an instrument called a mass spectrometer. Not all mass spectra of a given substance are the same; for example, some mass spectrometers break the analyte molecules into fragments; others observe the intact molecular masses with little fragmentation. A mass spectrum can represent many different types of information based on the type of mass spectrometer and the specific experiment applied. Common fragmentation processes for organic molecules are the McLafferty rearrangement and alpha cleavage. Straight chain alkanes and alkyl groups produce a typical series of peaks: 29 (CH3CH2+), 43 (CH3CH2CH2+), 57 (CH3CH2CH2CH2+), 71 (CH3CH2CH2CH2CH2+) etc.
One of ways of predicting a mass spectrum of a new molecule is to run a semi-empirical BOMD computation where the molecule is ionized, gets a big energy and starts dissociating. However, I suppose that in many cases a better approach is using some empirical knowledge about the molecule.
I plan...