![how to get potential mass spec fragments on chem draw how to get potential mass spec fragments on chem draw](http://mas.txt-nifty.com/.shared/image.html?/photos/uncategorized/2009/09/13/2009091313.jpg)
Inhibition of this enzyme is found to cure various types of diseases such as B-cell lineage cancerous, including mainly different types of leukemias common in adults. Bruton’s tyrosine kinase is an enzyme that is important in B-cell development. For example, most cancer types express some specific dysregulated molecules called tumor-specific antigens that will play an important role in the tumor development process. The current knowledge in biology and chemistry improved our understanding of cancer treatments. The mass spectrum of ibrutinib, its fragments, and its isotopic pattern agreed well with the expected spectra. The electronic transitions of ibrutinib calculated using time-dependent DFT method were performed at two different solvation methods: PCM and SMD. Most of the calculated vibrational frequencies showed a relatively good agreement with the experimental ones.
![how to get potential mass spec fragments on chem draw how to get potential mass spec fragments on chem draw](https://i.ytimg.com/vi/3xTEAbPmVjY/maxresdefault.jpg)
The optimized structure was obtained with the calculations using a hybrid function (B3LYP) and high-level basis sets. These experimental properties were compared with the corresponding theoretical calculations in which density functional theory was applied.
![how to get potential mass spec fragments on chem draw how to get potential mass spec fragments on chem draw](https://www2.chemistry.msu.edu/faculty/reusch/virttxtjml/spectrpy/Images/msspctr1.gif)
The experimental peaks for electronic spectrum were found at 248.0 and 281.0 nm, whereas the νC = 0 stretching frequency was found at 1652.19 cm −1. This study focused on investigating ibrutinib by its electronic transitions, vibrational frequencies, and electrospray mass spectra. Ibrutinib, a Bruton’s tyrosine kinase that plays an essential role in the B-cell development and cancer cells, has been recently approved to treat chronic, lymphocytic, and other types of leukemia.