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Molecular formulas of identical exact mass

Precise high resolution mass spectrometers can even provide masses with a precision of 6 decimal places. Even such accuracy is not sufficient to determine a molecular formula unambiguously. The first pair of molecular formulas of identical exact mass in occur at mass 129.954034. This and other such pairs are as follows  [Pg.364]

While one could object that compounds corresponding to these molecular formulas do not exist, adding identical numbers of C and H atoms results in further pairs of molecular formulas of identical exact mass. Thus, the first pair of valid molecular formulas of identical exact mass obtained by adding 5 C atoms and 10 H atoms to the first example above is C5 H14 F2 SSi2 and C5 H11CIO2 P2 at 200.032284 Da, and these are valid molecular formulas. Kind and Fiehn [159] performed an extensive exploration of molecular formulas in the range of 0-500 Da and also came to the conclusion that mass accuracy [Pg.364]


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