1 Topic by mnava

  • mnava
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Topic: Mass Calculator for Charged Ions

Hello,
I would like to generate the theoretical isotope pattern for a metal complex which is a dianion (obtained by ESI).  However, I cannot seem to generate(simulate) the proper mass using mass calculator.  The Ion series, using hydrogen, generates species which are off by 1 amu.  The logical solution would be to use an electron as the ionization agent, however I cannot deviate from the value of -1 (I would like -2).  Is there any remedy to this problem?  Thanks in advance,
Matt

2 Reply by Martin

  • Martin
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Re: Mass Calculator for Charged Ions

Hi,
to my own surprise, I have explicitly disabled multiply-charged ions if "e" is used as ionization agent. To be honest, I don't remember why :-)

3 Reply by mnava

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Re: Mass Calculator for Charged Ions

Hello Martin,
Thanks for the reply.  Hopefully future versions can take advantage of this.  Anyway, thanks for putting out this great software.
Matt

4 Reply by Adchem

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Re: Mass Calculator for Charged Ions

Dear Martin,
i have the same problem: for a intrinsic charged metall complex e.g. +2, an "Agent" and "Agent Charge" is not required in the ESI. With the use of "e" as agent the mass for two electrons are subtracted to generate formally the charge +2.

Is there a opportunity to generate the theoretical isotope pattern without additional agent?

I have checked many mass softwere and all dont have this simple application.

Kindly regards,
Adam


PS. Great software! Thanks!