Prediction of the Fragmentation Pathway of Atorvastatin De-Protonated Ion

摘要

Introduction: A fragmentation pathway of atorvastatin de-protonated ion was proposed based on rational interpretation workflows. Method: The mass spectral data (MS, MS/MS and MS3) of atorvastatin was obtained by electrospray negative ionization mode with flow injection analysis; using liquid chromatography systems coupled with tandem mass spectrometers (Q-trap and Q-ToF). Results: The fragmentation pathway was established using fragment ions of de-protonated ion; elemental composition, molecular structure and mechanism of formation for each major fragment presented. Pathway was proposed based on the MS3 spectral data in combination with basic interpretation rules and rational workflows. Conclusion: This study and data interpretation workflows can be useful for writing fragmentation pathway, mechanism for formation of fragments, and can be applied for mass spectral data interpretation of similar small organic molecules.