High Resolution Mass Spectrometry
In assigning mass values to atoms and molecules, we have assumed integral values for isotopic masses. However, accurate measurements show that this is not strictly true. Because the strong nuclear forces that bind the components of an atomic nucleus together vary, the actual mass of a given isotope deviates from its nominal integer by a small but characteristic amount (remember E = mc^{2}). Thus, relative to ^{12}C at 12.0000, the isotopic mass of ^{16}O is 15.9949 Da (not 16) and ^{14}N is 14.0031 Da (not 14).
Formula

C_{6}H_{12} 
C_{5}H_{8}O 
C_{4}H_{8}N_{2} 
Mass

84.0939 
84.0575 
84.0688 
By designing mass spectrometers that can determine m/z values accurately to four decimal places, it is possible to distinguish different formulas having the same nominal mass. The table on the right illustrates this important feature, and a doublefocusing highresolution mass spectrometer easily distinguishes ions having these compositions. Mass spectrometry therefore not only provides a specific molecular mass value, but it may also establish the molecular formula of an unknown compound.
Tables of precise mass values for any molecule or ion are available in libraries; however, the mass calculator provided below serves the same purpose. Since a given nominal mass may correspond to several molecular formulas, lists of such possibilities are especially useful when evaluating the spectrum of an unknown compound. Composition tables are available for this purpose, and a particularly useful program for calculating all possible combinations of H, C, N & O that give a specific nominal mass has been written by Jef Rozenski. To use this calculator Click Here.
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