%0 Journal Article
%T Prediction of the Fragmentation Pathway of Atorvastatin De-Protonated Ion
%A Dev Kant Shandilya
%A Rekha Israni
%A Peter Edward Joseph
%J Open Access Library Journal
%V 5
%N 5
%P 1-14
%@ 2333-9721
%D 2018
%I Open Access Library
%R 10.4236/oalib.1104547
%X
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.
%K Atorvastatin
%K Small Drug Molecule
%K Fragmentation Pathway
%K De-Protonated Ion
%K High Resolution Mass Spectrometry
%K Fragmentation
%K Interpretation
%U http://www.oalib.com/paper/5293497