Molecular isotopologies of configurationally locked polyenes - mass spectrometric data and theoretical computations (supporting information)

The dataset contains:

1. CLPs_exp_screenshots.pdf - screenshots of experimental chromatographic and mass spectrometric data (*.raw format.)2. Experimental mass spectrometric files in mzXML format as follows:

- CLP-57.mzXML - Chromatographic and HESI-MS data on 5,5-dimethyl-3-[2-(4-pyrrolidin-1-yl-phenyl)-vinyl]-cyclohex-2-enone intermediate among other chemicals of the reaction mixture.- CLP-57-apci.mzXML - Chromatographic and APCI-MS data on 5,5-dimethyl-3-[2-(4-pyrrolidin-1-yl-phenyl)-vinyl]-cyclohex-2-enone intermediate among other chemicals of the reaction mixture.- CLP-58.mzXML - Chromatographic and HESI-MS data on 5,5-dimethyl-3-[2-(4-morpholin-4-yl-phenyl)-vinyl]-cyclohex-2-enone intermediate among other chemicals of the reaction mixture.- CLP-58-apci.mzXML - Chromatographic and APCI-MS data on 5,5-dimethyl-3-[2-(4-morpholin-4-yl-phenyl)-vinyl]-cyclohex-2-enone intermediate among other chemicals of the reaction mixture.- CLP-61.mzXML - Chromatographic and HESI-MS data on 3-[2-(4-dimethylamino-phenyl)-vinyl]-5,5-dimethyl-cyclohex-2-enone intermediate among other chemicals of the reaction mixture.- CLP-61-apci.mzXML - Chromatographic and APCI-MS data on 3-[2-(4-dimethylamino-phenyl)-vinyl]-5,5-dimethyl-cyclohex-2-enone intermediate among other chemicals of the reaction mixture.

3. Theoretical quantum chemical static and molecular dynamics input and output files of mass spectrometric parent and product ions, using atom-centered density matrix propagation method and thermostat.