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The Use of Accurate Mass, Isotope Ratios, and MS/MS for the PPCPs in Water

Abstract: An Agilent 6510 Quadrupole Time-of-Flight Mass Spectrometer (QTOF) is used to analyze several surface water samples for the presence of pharmaceutical compounds. A simple gradient elution is carried out on a Rapid Resolution High Throughput Extend C18 column (particle size 1.8 μm). Of 54 potential compounds, as many as 11 are identified in one of the samples using an algorithm known as the Molecular Feature Extractor (MFE). To make comparisons among several samples, another algorithm, known as Mass Profiler, is applied to the data processed by the MFE. Because the MFE may generate thousands of potential compounds known as features, Mass Profiler makes statistical comparisons of the features between two different samples to determine what is unique and what is common. All of this work is done with the full-scan mass spectral data. When compounds of interest are determined, accurate mass full-scan MS/MS can be invoked for structural elucidation. The results of full-scan MS/MS applied to caffeine are included as an example and are relevant because many medications include caffeine as an ingredient.

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