Determining the formula of an organic compound from mass spec data.

Thread starter mimibajiduh
Start date May 2, 2010
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Data Formula Mass Organic

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To determine the formula of a compound using mass spectrometry data, one must analyze the m/z (mass-to-charge ratio) values and the relative abundance of the peaks, particularly the base peak. The m/z values indicate the mass of the ions detected, while the base peak represents the most intense signal, serving as a reference for other peaks. By identifying the molecular ion peak, which corresponds to the intact molecule, one can estimate the molecular weight of the compound. From there, elemental composition can be deduced by considering common isotopes and fragmentation patterns. Additional resources, such as online mass spectrometry tutorials, can provide further guidance on interpreting the data effectively.

May 2, 2010

mimibajiduh

I am trying to figure out how you can get the formula of a compound when you are given mass spec data. The mass spectra data I have are m/z and the % of base peak. If there is anyone that can guide me in the right direction, that would be awesome :)

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May 3, 2010

chemisttree

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Start http://www.cem.msu.edu/~reusch/VirtualText/Spectrpy/MassSpec/masspec1.htm"

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