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Logic Puzzle #15: Multiple Molecular Formulae

April 28, 2011

When the spectral data is sparse, the list of potential candidate structures can seem endless. The task then becomes sifting through the spectral data as a means to filter the candidates. The purpose of this puzzle is to perform such a task.

The following unknown compound with a mass of 380.1 +/- 0.5 Da comprises of the atoms C, H and O. There are 13 to17 carbon atoms expected, a minimum of 18 hydrogen atoms and a minimum of 1 oxygen atom. An expansion of the aromatic region of a 1H NMR spectrum is also provided. Given the following criteria, can the list of molecular formulae be dwindled down?

#              MF              Accurate Mass  Mass Difference   RDBE

1        C14H20O12          380.095476       -0.004524         5.0

2        C15H24O11          380.131862        0.031862         4.0

3        C16H28O10          380.168247        0.068247         3.0

4        C17H32O9            380.204633        0.104633         2.0


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