In my project, I have degraded an antibiotic drug via the Sono-photocatalysis process. now I need to identify the degraded intermediates and propose a possible degradation pathway.
For now, I have LC data and the Mass spectrum of each exposure duration
this is my first project using LCMS so I have been stuck on this step for a while now
is there any software, I can get help from? to identify intermediates based on m/z values?
Hello Bharat Bhargawa,
unfortunately, the evaluation of LC-MS data is usually complex and not easy,
especially if the user has little or no experience
For your particular problem of finding degradation products , it is helpful to work out possible structures and sum formulae in advance. Possibly there is also literature available.
In my experience, degradation processes are very often oxidations or hydroxylations, so that you can derive first possible products from the known starting molecule. From these theoretical molecular formulae you can simulate the isotope pattern for your possible products in your MS software or alternatively in online platforms. These masses can then be displayed in your MS software as an EIC (extracted ion chromatogram) and thus use the selectivity of the MS.
If you are using a high resolution MS, you can also use the masses under your LC peaks to calculate molecular formulae. These formulae must then be reconciled with the theoretical masses given above.If your MS has fragmentation capability, the fragment spectra are also useful for identifying structures.
Best regards
Joachim Horst
I think You should take that discussion with Your supervisor. he should also be able to recommend literature fitting to Your experience.
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