A Novel Substrate for CYP3A4 Phenotyping: In Vitro Biotransformation of Hubamine into Butanone for Breath Testing

GC-IMS:

The data used for the experiments are available as .txt files. As many control measurements were carried out, there are often more data in the files than was used for analysis.  The data were measured using a BreathSpec (G.A.S. mbH, Dortmund, Germany). The data obtained from these measurements were analysed using VOCal software (version 0.2.9, G.A.S mbH) and saved as a .txt file. For quantification of butanone the volume above area minimum of the dimer peak was selected.

HPLC-MS:

The data used for the experiments are available in CSV files. As many control measurements were carried out, there are often more data in the files than was used for analysis. Each file contains a calibration, as well as blank and unknown sample measurements. The data were measured using a Vanquish HPLC Flex system with a binary pump, coupled to an Orbitrap Q-Exactive mass spectrometer (both from Thermo Fisher Scientific). Evaluation was performed using the ‘QuanBrowser’ software (Thermo Xcalibur 4.2.47, Thermo Fisher Scientific).

PTR-ToF-MS:

The data used for the experiments are available as .txt files. As many control measurements were carried out, there are often more data in the files than was used for analysis.  The data were measured using a PTR-ToF 6000 X2 (Ionicon Analytik GmbH, Innsbruck, Austria). The data obtained from these measurements were analysed using PTR-ToF-MS Viewer software (version 3.4.4.22, Ionicon Analytik GmbH) and saved as a .txt file. The butanone product ion signal (C₄H₉O⁺) was normalised to a reagent ion signal of 10⁶ ions per second.