Hi!

First of all, from the result You presented here identifying anything will be really, really hard. This looks like low resolution mass spectrum (probably obtained on ion trap or QqQ) and You can assume that mass accuracy is not that great either (+/- 0.1 Da at best). Probably if You run any chemical formula calculator and put the mass of main signal there You will get dozens (if not hundreds) of possible formulas. You will have to go with something like 417.2 +/- 0.1 Da (which is +/- 239 ppm - huge window). So with low res MS You got to have some additional info (usually fragmentation pattern). Basically the kind of spectrum You presented is good enough only for confirmation of known compound (and even this only barely).

Still, You can draw some conclusions - in this case it looks like mass 395.2 correspond to pseudomolecular ion ([M+H]+) and main ion at 417.2 is a sodium adduct ([M+Na]+). Still, if this comes from LC these could be as well two unrelated compounds. You can always try to compare this to what You expect from the sample to narrow down the number of possibilities. Still, I would not put any money for the guess, even a bit informed.

IMHO, what You should do is to either obtain high res MS spectrum of the compound or at least low res MS/MS to have any kind of certainty.

Hi Shruti,

Can you ask for the raw file?

With the raw file, you can extract peak files and maybe use publicly available search engines to figure out ID/information.

The lab who carried out the analysis should have the mass spec raw file.

Best,

Hediye.

Hi Noel,

You are absolutely correct -

Shruti, are we visualizing snippets of mass spectra when you said "a page from my LC-MS spectrum? Do you have additonal MS/MS spectra?

If not, agree with Noel above; it will be impossible to identify and figure out the ID of your spectrum. In the absence of MS/MS spectra, if you are relying on multiple primary, MS spectra, you need high accuracy to fingerprint the accurate mass.

In the absence of accurate MS1 and no MS/MS, I am afraid, you will not be able to make use of the mass spectral data.

Best,

Hediye.