Multi-marker scans coupled to high-resolution mass spectrometry strategy for global profiling combined with structure...

Deep investigation, profiling of chemical diversity of constituent compounds and discovery of novel structures is a great challenge. A novel comprehensive and effective approach to mine trace unknown compounds combined with structure recognition in complex matrix is developed, in order to profiling potential Chlorogenic acids (CGAs) in Lonicera Flos (LFs): using multiple neutral loss/precursor ion (NL/PI) markers scans combined with high resolution mass spectrometry (HRMS). The workflow included (i) Fragmentation rules deduced by Q-orbitrap and selection of multiple NL/PI markers. (ii) Multiple NL/PI marker scans and grouping of peaks that had responses on two or more channels. (iii) Alignment of peaks in Full-MS scan and multiple NL/PI scans. (iv) The precursor ions list was introduced to mine novel CGAs according to simulated molecular formula. (v) Identification and structure recognition with the aid of HRMS. The procedure proved to be valid to screen and identify 51 CGAs from Lonicera Flos (LFs) with 16 categories, especially dihydroxyphenyl and glucoside for the first time. Its application could also be extended for global profiling of other complicated chemical systems, such as Chinese medicinal formulas.