Subject: Re: CCL:mass spec prediction

From: <[email-masked]>
Date: Mon, 31 Jul 1995 13:06:23 +0200 (DFT)

On Wed, 12 Jul 1995, TOPPER ROBERT wrote:

> 
> Hello all,
> I'm writing on behalf of a colleague who does quite a bit
> of mass spectroscopy. He would like to acquire a program
> which, given a molecular formula, can "predict" the
> mass spectrum. He'd prefer it if it ran on a Mac, but
> we also have MS/DOS/Windows and UNIX machines available.
> 
> Does anyone have any recommendations?
> 
> We are aware of the existence of MassSpec 3.0 (Trinity Software)
> for Macintosh, but would welcome any comments on the code's
> usability, usefulness, etc.. we have a very old version
> (1.0) of MassSpec, but it doesn't run under system 7 and it's
> pretty clunky under system 6.
> 
> many thanks
> rqt
> 
> ************************************************************************
>  Robert Q. Topper                     email:   [email-masked]
>  Department of Chemistry              phone:   (212) 353-4378
>  School of Engineering                WWW:     watch this space, coming soon!
>  The Cooper Union                     FAX:     (212) 353-4341 
>  51 Astor Place                       subway:  take the 6 to Astor Place 
>  New York, NY 10003 USA                        or the N/R to 8th St/NYU
> ************************************************************************

We have a semiempirical program based on MNDO (it can be run under DOS or 
UNIX) devoted for predicting primary mass spectrometric fragmentation steps
on the basis of quantum chemical calculations. The method was described in
I. Mayer and A. Gomory, Int. J. Quant. Chem Symp. 27 ,599 (1993) and,
(more advanced version) J. Mol. Struct. (Theochem) 311, 341 (1994).

The program is available upon reqest.

Yours sincerely,

Prof. Istvan Mayer

            e-mails: [email-masked]  
                     [email-masked]
                     [email-masked]

Central Research Institute for Chemistry
of the Hungarian Academy of Sciences
H-1525 Budapest, P.O.Box 17
Hungary