Formula Calculator

[Chad Bradofrd]

Here starts a series of questions that may be easily answered by tech
support, the manuals, or a variety of other resources that I should
have utilized by now.

I have been trying to use the formula calculator on a mass (around 215
amu) that has a strong signal. I also have a peak at about 213 amu
that is about 2/3 the intensity (there is an isotopic peak at 214). I
have been using the range tool to target the 215 peak for a formula
weight calculator, however every time a run it it picks the 213 peak
and labels both the 214 and 215 peak as isotopic peaks of 213. Can I
force the software to neglect the 213 and 214 masses?

I guess I should state that I am using an Agilent 6510 with Masshunter
software.

[Arindam Roy]

you probably have to select the 215 mass and ask the formula calculator to calculate only on that particular mass.

Chad Bradofrd <cbra...@myriad.com> wrote:

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[david...@agilent.com]

To you all,

I didn't cover this in the small molecule webex.

There is a bug in the MFG software in particular the isotope grouper that automatically assumes that the lowest mass in an isotope cluster is the monoisotopic mass (in some cases not all).

So what is the work around.

Just put the mass into the formula calculator in set of MFG and you will get the correct results.

They are working on a solution this with software issue.

Give me a call in the office if you want.

847-736-1248 (cell).

David

[Arindam Roy]

For this you have to go to tools and show the formula Calculator and then put the mass there. At least thats the way I did it and it showed the formula. However I am not sure if the isotopic abundances are counted for or not. Probably not, b/c you can put any mass and it will calculate a formula, so its not looking for your data. After you get the formula, you will have to look at the isotopic abumdance in your spectra, to interprete your data.

 

Hope this will help.

 

Thanks,

Roy

david...@agilent.com wrote:

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[david...@agilent.com]

The formula calculator stand alone does not have the isotope calculator.

 

David

 

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