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Logic Puzzle #41: Using MS TOF data to Determine the Molecular Formula

April 22, 2013
by Arvin Moser, Team Manager, Application Scientists, ACD/Labs

On the surface, both good data and poor data offer information about an unknown compound. The challenge is to differentiate between what is good data and what is poor data. The purpose of this puzzle is to examine some poor data.

From an LC-MS+ TOF dataset, an unknown compound elutes at 2.86 minutes and spans 14 scans (see data below). At retention times 2.85 min. (scan 5 of 14), 2.86 min (scan 6 of 14) and 2.88 min. (scan 8 of 14), the molecular ion ([M+H]+) appears at m/z 205.136, 205.076 and 205.096, respectively.

Is the TOF data consistent across the peak? Is the TOF data suitable for narrowing down a MF? Is the data good or poor?


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