1 Topic by tsasamori

  • tsasamori
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Topic: Isotope pattern, simulation

Hallo.
We can see the simulated mass isotope pattern with "Masscalc" option.
However, I cannot find the exact isotope formula of one specific signal.
I mean, for example, If a isotopic pattern of C2H5Cl was calculated, four peaks appeared as follows.
64.0080 (100), 65.0116 (2), 66.0049 (32), 67.0084(1).

However, if we look at the signal at 66.0049, how can I find the exact isotope-formula?
I can see this would be from C2H5[37]Cl, because the example is very simple.

Is it possible to see the isotope-formula of the specific signal?

2 Reply by Martin

  • Martin
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Re: Isotope pattern, simulation

This is much more complex as it may sound. Typically only the first isotope consists of just one formula. For the others it is mostly combination of more than one formula, unless you have infinite resolution. Considering the mass accuracy of your example, you are right, it is just Cl contribution. Carbon would appear at slightly higher mass, but almost invisible.

Once you know the parent formula, you can try to specify individual isotopes in the prediction form. It could work but I haven't tried that yet.

3 Reply by tsasamori

  • tsasamori
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Re: Isotope pattern, simulation

Thank you for the kind reply.  We can see the simulated mass distribution spectrum with this software.  I guess, the spectrum pattern was simulated with calculating the combination of the exact isotopes in the formula and relative isotopic abundance, isn't it?  I think it is not so complicated, I hope just we can see the exact formula including the exact mass numbers of the elements assignable to each signal. 
Is it possible?