Optimal collision energy is an eligible molecular descriptor to boost structural annotation: An application for chlorogenic acid derivatives-focused chemical profiling.

•Optimum collision energy is an inherent molecular descriptor of a given compound.•Optimum collision energy facilitates confidently structural annotation of CADs.•Online energy-resolved mass spectrometry was developed to acquire breakdown graphs for bond dissociations-of-interest.•Optimum collision energy tightly correlates with the corresponding bond properties, such as bond energy and length.•Optimum collision energy is superior to CE50 owing to specific bond property description.