Untargeted metabolomics analysis to unveil ......

ABSTRACT      Precise identification and differentiation among those congeneric Traditional Chinese Medicines (TCMs) or derived from the same plant trend to be more challenging, particularly in the absence of appearance characteristics. Three TCMs, involving Gleditsiae Sinensis Fructus (GSF), Gleditsiae Fructus Abnormalis (GFA), and Gleditsiae Spina (GS), recorded in Chinese Pharmacopoeia (2020 edition) are derived from Gleditsia sinensis, but prescribed for different clinical uses. The documents aimed to compare their chemical differences are rare, to date.  An untargeted metabolomics approach, based on ultra-high performance liquid chromatography quadrupole time-of-flight mass spectrometry (UHPLC/QTOF-MS), was elaborated to unveil the potential chemical markers to differentiate among GSF, GFA, and GS. Good chromatographic separation of all the GSF/GFA/GS components was achieved within 33 min by utilizing a BEH C18 column, while data-independent MSE in the positive mode was selected for profiling the metabolic features.   Chemicals and reagents forsythin (22), were purchased from Chengdu Desite Biotechnology Co., Ltd. (Chengdu, China).