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Identification of phenantrene in a GC/MS analysis using the 'Find Scan' features of CSI-Diff-ms

The Find Scan feature provides a simple way to find an etalon mass spectrum or similar mass spectra (isomers) inside a MS measurement with multiple scans, based on the calculation of the etalon and scan similarity. The method can be used to check if a substance (or isomers) is present in the analyzed MS data.

The presented application identifies the phenantrene in a GC/MS analysis of a complex probe using Chemical Structure Identification based on Differential Mass Spectra (CSI-Diff-ms v2.5 or above).

In order to identify the phenantrene structure using CSI-Diff-ms, the following steps are required:

1. The import and open of the reference mass spectrum, e.g. phenantrene.csv file. The reference mass spectrum can be previously created by CSI-Diff-ms using a known probe, or a reference external mass spectrum created with other software tools can be used.

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2. Open and select the MS analysis, e.g., the GC/MS analysis of an aromatic compounds mixture [1].

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3. Select the reference mass spectrum for the searched substance and launch the processing using the Calculate -> Find Scan command.

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4. The processing results are presented into the following graphic. The peak of similarity mark the presence of phenantrene, retention time (min) 13.11 and 83.31% similarity.

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5. From the result dialog select the scan with the maximal similarity. If more isomers are included in the experiment data, multiple similarity peaks can be obtained.

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[1] Courtesy of Dr. Adrian Covaci, Toxicological Center, University of Antwerp