[MassSpecGroup] phenoxyacetate anion calculation

[Kharbatia, Najeh]

HI Carl,

Attached are Bandu Paper of the acids and the PP slides for the work
done (chapter one). I took 14 acids which she claimed that they don't
lose 44 Da(CO2) and studied them further, some of them lost CO2 some
didn't.


Professor, please advice.

I think the professor would like to have the DFT energy calculation for
couple of acids that lose 44 mass versus couple she claimed that they
don't lose 44 Da hoping that we could dispute her claim. The question is
which one we should choose from the two group?. 

Thank you for your support

Najeh Kharbatia                           
Senior Staff Chemist
Analytical Department
ISP-Wayne, NJ
NKharbatia at Ispcorp.com
 
-----Original Message-----
From: massspecgroup-bounces at lists.stevens.edu
[mailto:massspecgroup-bounces at lists.stevens.edu] On Behalf Of Carl
Samuel Weisbecker
Sent: Friday, April 09, 2010 12:40 AM
To: Dept. of Chemistry and Chemical Biology - Dr. Attygalle's Mass
Spectrometry Discussion Group
Subject: Re: [MassSpecGroup] phenoxyacetate anion calculation


FYI:

Regarding Najeh's talk, the enclosure summarizes calculations that help
explain the formation of both m/z 93 and m/z 95 in 18O-labeled
phenoxyacetate anions.

The calculations support two competing mechanisms, similar to what was
drawn.

Best Regards,
Carl


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