MassHunter Quant Method - include isotopic masses in a single compound entry

Hello,

Your question is essentially how to include different masses into one result, so there are a few options available that depend on how close in mass the ions are.

There are two options for including masses that are close together, such as the isotope peaks you mention.

The first option, which seems to meet your request best to include all of the M+1 and M+2 ions, is to increase the size of the MZ Extraction window (Method Editor -> Advanced Tasks -> Mass Extraction Setup) to capture the isotopes. This will prevent you from needing to add specific masses, but would also increase the contribution of other peaks that fall in the specified window. The window could be asymmetric by adjusting Extract Left m/z and Extract Right m/z, so that you could focus more on the M+1 and M+2 isotopes.

The second option is to use the MZ additional parameter to add the masses to each compound. You can do this by adding this column in the Method Editor-> Compound Setup or in the batch table within the Compound Method section. This option would be good if you want to keep the accurate mass information for each isotope, but would require entering each mass.

Finally to account for your singly and doubly charged ions, there are two options.

The first is again to make use of the MZ additional column. This will give you a summed area of both the singly and doubly charged ions, but you would not see their individual contributions.

The second option would allow you to have results for both your singly and doubly charged ions separately. You would need to set them up as separate compounds and then you could make use of the Compound Math option to sum the response or concentration. Here's a link to a previous Agilent Community question that addresses using compound groups and math: Compound Group function in Masshunter 

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