Data for: Hierarchical clustering of LC-MS/MS data for screening of phosphodiesterase type 5 inhibitors and their analogues in adulterated dietary supplements
Description
We have developed a rapid and reliable screening method for PDE-5 inhibitors/analogues using LC-MS/MS with high mass accuracy, followed by hierarchical clustering based on similarity of MS/MS spectra. This method enabled PDE-5 inhibitors/analogues to group according to their characteristic structures in a dendrogram. Forty reference standards of PDE-5 inhibitors/analogues were measured using a quadrupole-orbitrap mass spectrometer on data-dependent mode. The 60 most intense fragment ions were extracted from each MS/MS spectra, and the ions observed within 1.5 mDa mass tolerance were considered to be the same ion. Based on fragment ion tables representing detected ions for each compound, hierarchical clustering was performed. Here are attached excel files to create the fragment ion table and LC-MS/MS data (mgf files) of the 40 reference standards we have obtained.