A method toward constituents with weak response in mass spectra for comprehensively characterizing constituents in traditional Chinese medicine formula, Kangfuxiaoyanshuan as a case

Abstract How to identify the traces with weak response and poor mass spectrometry data is still a barrier to comprehensively characterize chemical constituents of traditional Chinese medicine formula. Thus, we took Kangfuxiaoyanshuan as a carrier to perform a method toward these weak response constituents in mass spectra. Chemical constituents profiling spectra of each herb and formula were firstly obtained by an ultra‐high‐performance liquid chromatography coupled with linear ion trap‐Orbitrap mass spectrometry. Next, the high response constituents in the formula were identified and suspicious constituents with weak response were classified preliminarily according to the reflection of chemical components from each herb. In order to clarify the suspicious, a method increasing detection concentration, optimizing chromatographic separation conditions, and online parameters in mass was established. As a result, a total of 123 chemical components including 43 suspicious components in Kangfuxiaoyanshuan were classified and characterized unambiguously.