The different m/z values in a mass spectrum can indicate the different ions that the parent molecule lost during fragmentation. Common losses include neutral losses, where the parent molecule loses a small or large molecule. For example, looking at the mass spectrum of acetone (see the figure in Base peak), you can see a loss of 15 Da (the difference between the precursor ion peak, m/z 58, and the peak at m/z 43). This indicates the loss of a methyl group (15 Da) from the original molecule. A subsequent loss of 28 Da corresponds to the loss of CO.
The following table lists common neutral losses (Da) and the corresponding chemical formula with that mass.
Loss (Da) | Fragment |
---|---|
15 | CH3 |
18 | H2O |
19 | F |
28 | CO |
29 | C2H5 or CHO |
35 | Cl |
46 | NO2 |
59 | C3H7O, COOCH3 or CH2COOH |
77 | C6H5 |
In some cases, you might not clearly observe a molecular ion owing to extensive fragmentation. The lack of a molecular ion makes it difficult to determine the monoisotopic mass or the structure of your compound.