( wer utility in the Xcalibur so...)Analyzing Trace-Level Impurities of a Pharmaceutical Intermediate Using ,,, an LCQ Deca Ion Trap Mass Spectrometer and the Mass Frontier ,,, Software Package

wer utility in the Xcalibur software based on the proposed elemental compositions.



Figure 5: The extracted ion chromatograms of the drug intermediate and its three impurities labeled with relative peak areas.

In Figure 6, Mass Frontiers Spectra Manager window is used to display the experimentally acquired MS² spectrum of the pharmaceutical intermediate before and after correlation with predictions made by the Fragments & Mechanisms. Specifically, the chemical structure of the pharmaceutical intermediate was submitted to the program, which then used known unimolecular decomposition reactions to predict possible MS² fragment ions. These theoretically predicted MS² fragment ions were then matched to the experi-mental data. Figure 6 shows that all of the major experimental MS² peaks were accounted for by the program; substantiating the utility of the Fragments & Mechanisms algorithm for predicting the MS² spectra of submitted chemical structures.


Figure 6: (a) The experimental MS² spectrum of the drug intermediate. (b) The same spectrum after correlation with theoretically generated fragment ions. Experimental fragments that were accounted for by the Mass Frontier predictive algorithm are colored in red.



Figure 7: The experimental MS² spectra of (a) the hydroxychloro impurity (b) the dichloro impurity and (c) the dihydro impurity after correlation with theoretically generated fragment ions. Experimental fragments that were accounted for by the Mass Frontier predictive algorithm are colored in red.

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