Prediction of the Fragmentation Pathway of Atorvastatin by Using High Resolution Collision Induced Dissociation (HR-MS/MS) Spectral Information

Introduction: A possible fragmentation pathway of atorvastatin was proposed based on rational interpretation of high resolution collision induced dissociation (CID) fragmentation spectral data. Method: The mass spectral (MS and MS/MS) data of atorvastatin was obtained by using a flow injection analysis, LC coupled with high resolution mass analyzer system with Q-TOF technology. Results: The elemental composition for each major fragment was proposed with a calculated mass error in parts per million (ppm). The mass error found in this study is from 0.3 to 5.7 ppm; strongly supports all the proposed elemental composition of fragments. Based on the fragments, possible fragmentation pathway was proposed. Conclusion: The workflow followed for interpretation can also address the structural possibilities of similar type of small organic molecules.