June 16, 2019, 11:02:22 PM
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Topic: MS spectra  (Read 250 times)

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Offline Cantacoxinha

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MS spectra
« on: May 10, 2019, 05:36:07 AM »
Hello, is anyone familiar with a software or a website that is able to predict the possible MS spectrum from a drawn structural formula of a molecule? I know that ChemDraw, a couple of other applications and websites can be used to predict NMR spectra, but is there some equivalent for MS?

Offline MimiCl2

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Re: MS spectra
« Reply #1 on: May 10, 2019, 05:29:03 PM »
I recommend to use either SciFinder or AIST, which may provide you the MS if they have it.

Here is the link for AIST:
https://sdbs.db.aist.go.jp/sdbs/cgi-bin/cre_index.cgi?lang=eng

Offline Cantacoxinha

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Re: MS spectra
« Reply #2 on: May 14, 2019, 05:00:48 AM »
Thanks, but I don't need that. I need a program or a webpage that can predict the fragmentation pattern and fragments most likely to be formed, based on the entered structure. The same way ChemDraw and a couple of other applications can predict and "explain" the NMR peaks of the drawn structure.

Anyone familiar with that?

Offline Corribus

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Re: MS spectra
« Reply #3 on: May 14, 2019, 08:36:39 AM »
Just my guess, but NMR spectral patterns are much easier to predict than MS fragmentation patterns. Peak positions in NMR spectra mostly depend on just the chemical structure; MS fragmentation patterns also depend quite a bit on the experimental method (instrument parameters).
What men are poets who can speak of Jupiter if he were like a man, but if he is an immense spinning sphere of methane and ammonia must be silent?  - Richard P. Feynman

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