Mass Spec Interpretation – Art or Science?

MMass Spec Interpretation

Actually, it’s both.  But, it all starts with a fundamental understanding of the chemistry of your molecule and your matrix. 

Mass spectrometry (MS) is a valuable technique for identifying and quantifying analytes based on their masses, and it can be coupled with various instruments to separate analytes.  Whether you are evaluating polymer extractables, pharmaceutical impurities, surfactants, degradation products, or color bodies, mass spectrometry can provide the data, but it takes an expert to understand what you are observing. 

At Impact Analytical, we combine our analytical experience with background information of the test material and chemical processes provided by our customers.  Having this background information aids in understanding the possible compounds that may observed in the mass spectrum.  Add to this, tools such as databases (purchased and homegrown) and accurate mass Q-ToF instrumentation, as well as MS-MS capability for further chemical ion fragmentation, and the chemical formulas that are provided by the instrumentation take on detail that can result in chemical structure elucidation. 

Our experienced chemists can help you identify unknown compounds in your matrix, whether it is a polymer additive, an unknown chemical reaction product, or an impurity in your drug substance.  For example, a commercial surfactant was submitted for analysis to identify the major surfactant components.  Our mass spectroscopists were able to determine that the major components were a mixture of alkyl benzenesulfonates, salts with useful properties as surfactants.  From the LC-MS data, and from MS/MS information, it was determined that the alkyl groups consisted of saturated and unsaturated groups, and we were able to provide our customer with chemical structures of eight components.

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