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Spathi
Gold Member
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- TL;DR Summary
- I know about the McLafferty rearrangement and the migration of the double bond; maybe there are some other such well-known rearrangements?
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 to implement a program where you can specify the structure of your molecule, then type the position of a peak in your mass spectrum, and the program will enumerate all possible fragment ions which can produce this peak. One approach is to exclude all rearrangement ions. However, I suppose that the rearrangement ions occur in the mass spectrums quite oftenly. What are the most typical types of rearrangements in the mass spectrum? I know about the McLafferty rearrangement and the migration of the double bond; maybe there are some other such well-known rearrangements?
I am thinking of implementing the following algorithm for checking possible ions. Consider you have this molecule:
The program will enumerate all pairs of bonds, remove these bonds and see possible structures obtained via the re-unition of the fragments. For example, when it removes the C1-C11 and C4-C21 bonds, these recombination fragments will be possible:
Would such approach be useful for chemists dealing with mass spectrometry?
I plan to implement a program where you can specify the structure of your molecule, then type the position of a peak in your mass spectrum, and the program will enumerate all possible fragment ions which can produce this peak. One approach is to exclude all rearrangement ions. However, I suppose that the rearrangement ions occur in the mass spectrums quite oftenly. What are the most typical types of rearrangements in the mass spectrum? I know about the McLafferty rearrangement and the migration of the double bond; maybe there are some other such well-known rearrangements?
I am thinking of implementing the following algorithm for checking possible ions. Consider you have this molecule:
The program will enumerate all pairs of bonds, remove these bonds and see possible structures obtained via the re-unition of the fragments. For example, when it removes the C1-C11 and C4-C21 bonds, these recombination fragments will be possible:
Would such approach be useful for chemists dealing with mass spectrometry?
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