Deciphering and investigating fragment mechanism of quinolones assisted with a multi collision energy mass spectrometry and computational chemistry strategy.

Chuhui LinXudong ZhouHongyang ZhangZhibo FuHaoyu YangMin ZhangPing Hu

Published in: Rapid communications in mass spectrometry : RCM (2023)

A strategy for explaining quinolones fragmentation results of multi-CE values and deciphering fragments mechanism assisted with computational method was carried out. Relevant data and strategy may provide ideas for how to design and decipher new drug molecules with similar structure.

Keyphrases

drug induced
mass spectrometry
high resolution
liquid chromatography
high performance liquid chromatography
machine learning
big data
data analysis
simultaneous determination