Use of ion mobility‐high resolution mass spectrometry in metabolomics studies to provide near MS/MS quality data in a single injection

The use of ion mobility separations (IMSs) in metabolomics approaches has started to be deeply explored the last years. In this work, liquid chromatography (LC) coupled IMS-quadrupole time-of-flight mass spectrometry (QTOF MS) been evaluated a experiments using single injection samples. IMS allowed obtaining cleaner fragmentation spectra, nearly tandem MS quality, data-independent acquisition mode. This is much useful research area as second injection, generally applied LC-QTOF workflows obtain not necessary, saving time and evading possible compound degradation. As case study, smoke produced after combustion herbal blends used spray synthetic cannabinoids selected study matrix. components were trapped carbon cartridges, desorbed analyzed by LC-IMS-QTOF different separation mechanisms (reversed phase HILIC) acquiring both positive negative mode widen chemical domain. Partial Least Squares–Discriminant Analysis highlighted several compounds, ratio between N-Isopropyl-3-(isoquinolinyl)-2-propen-1-amine quinoline differentiating tobacco products. These two compounds tentatively identified spectra from IMS-QTOF MS, with additional confidence obtained retention (Rt) collisional cross section (CCS) prediction artificial neural networks. Data work show that an efficient technique untargeted metabolomics, avoiding re-injection samples for elucidation purposes. addition, models Rt CCS resulted help process potential biomarkers.