TITLE:
Prediction of the Fragmentation Pathway of Atorvastatin by Using High Resolution Collision Induced Dissociation (HR-MS/MS) Spectral Information
AUTHORS:
Dev Kant Shandilya, Rekha Israni, Peter Edward Joseph, Venkata Siva Satyanarayana Kantamreddi
KEYWORDS:
Atorvastatin, Small Drug Molecules, High Resolution Mass Spectrometry, Fragmentation, Rational Workflow, Interpretation
JOURNAL NAME:
Open Access Library Journal,
Vol.4 No.3,
March
30,
2017
ABSTRACT: 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.