Angelika, G., Harrison, M.W., Herniman, J.M., Skylaris, C.-K. and Langely, G.J. (2013) A Predictive Science Approach to Aid Understanding of Electrospray Ionization Trandem Mass Spectrometric Fragmentation Pathway of Small Molecules Using Density Functional Calculations. Rapid Communications in Mass Spectrometry, 27, 964-970.
https://doi.org/10.1002/rcm.6536

has been cited by the following article:

• TITLE: Prediction of the Fragmentation Pathway of Valsartan Protonated Ion

  AUTHORS: Dev Kant Shandilya, Rekha Israni, Peter Edward Joseph

  KEYWORDS: Valsartan, Small Organic Molecules, Fragmentation Pathway, Protonated Ion, Fragmentation, Interpretation

  JOURNAL NAME: Open Access Library Journal, Vol.5 No.9, September 30, 2018

  ABSTRACT: Introduction: A fragmentation pathway of valsartan protonated ion proposed based on rational interpretation workflows. Method: The mass spectral data (MS, MS/MS, and MS3) of valsartan protonated ion, were attained by electrospray positive ionization with flow injection analysis; using liquid chromatography systems hyphenated with hybrid tandem mass spectrometer (Q-trap). Results: The pathway of fragmentation was established using product ions of the protonated ion; elemental composition, molecular structure and mechanism of formation for significant product ions were proposed. A pathway was proposed based on the MS/MS and MS3 spectral data in combination with basic interpretation rules and rational workflows. Conclusion: Workflow used for data interpretation can be useful for writing the fragmentation pathway, a mechanism for the formation of fragments, and can be applied for mass spectral data interpretation of similar small organic molecules.