Finding targets based on isotopic pattern

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Finding targets based on isotopic pattern j k o nygren  2024-10-10 07:23
 

Hello Skyline team,
I'm new to this software and I'm trying to figure out if it can help me with what I currently need to do.
After going through some tutorials, webinars and questions in the forum, I thought it better to ask if this is possible.

I am analyzing polychlorinated alkanes (PCAs) using direct injection and HRMS data.
A common way of doing this with HRMS data is to, for each congener, extract the two (or three) most abundant m/z of the characteristic isotope clusters of highly chlorinated compounds.
For example for C14H20Cl10, that would be [M+4], [M+6] and [M+2], see attached image.
The relative intensity between the most abundant m/z and the second (and third) most abundant m/z are used to identify the congener.
The most abundant m/z is then corrected by the injection standard and used for quantification.

What I hope that Skyline can help me with is to match the theoretic isotopic pattern to the experimental isotopic pattern, and integrate the potential EIC on matches.
So far, I've learned how to get matches based on masses but not on isotopic patterns of chlorine. Is that possible and if yes, are there some functions/tools that I am missing?

For a deeper explanation, see the materials and methods section of Bogdal et al 2015: https://pubs-acs-org.vu-nl.idm.oclc.org/doi/10.1021/ac504444d#_i2

Best regards,
Jonatan Nygren

 
 
Brian Pratt responded:  2024-10-12 13:39

Hi Jonatan,

If you provide the chemical formula, Skyline will generate the isotope distribution. See https://skyline.ms/wiki/home/software/Skyline/page.view?name=tutorial_small_molecule for an example.

Best regards,
Brian Pratt