Mass of 2-heptanone

.

Steps to interpret a mass spectrum:
1.  Look for the molecular ion peak.

• This peak (if it appears) will be the highest mass peak in the spectrum, except for isotope peaks.
• Nominal MW (meaning=rounded off) will be an even number for compounds containing only C, H, O, S, Si.
• Nominal MW will be an odd number if the compound also contains an odd number of N (1,3,...).

2.  Try to calculate the molecular formula:

• The isotope peaks can be very useful, and are best explained with an example.
• Carbon 12 has an isotope, carbon 13.  Their abundances are ¹²C=100%, ¹³C=1.1%.  This means that for every 100 ⁽¹²⁾C atoms there are 1.1 ⁽¹³⁾C atoms.
• If a compound contains 6 carbons, then each atom has a 1.1% abundance of ⁽¹³⁾C.
• Therefore, if the molecular ion peak is 100%, then the isotope peak (1 mass unit higher) would be 6x1.1%=6.6%.
• If the molecular ion peak is not 100% then you can calculate the relative abundance of the isotope peak to the ion peak.  For example, if the molecular ion peak were 34% and the isotope peak 2.3%:  (2.3/34)x100 = 6.8%.  6.8% is the relative abundance of the isotope peak to the ion peak.  Next, divide the relative abundance by the isotope abundance:  6.8/1.1=6 carbons.
• Follow this order when looking for information provided by isotopes:  (A simplified table of isotopes is provided in the introduction, more detailed tables can be found in chemistry texts.)
• Look for A+2 elements:  O, Si, S, Cl, Br
• Look for A+1 elements:  C, N
• "A" elements:  H, F, P, I

3.  Calculate the total number of rings plus double bonds:

• For the molecular formula:  C_xH_yN_zO_n
• rings + double bonds = x - (1/2)y + (1/2)z + 1

4.  Postulate the molecular structure consistent with abundance and m/z of fragments.

• More information on specific fragmentation can be found in the quiz for each functional group.

 electron impact mass spectrum of 2-heptanone. The whole molecule is 114, the acylium ion is 43: