A homologues prediction strategy for comprehensive screening and characterization of C21 steroids from Xiao-ai-ping injection by using ultra high performance liquid chromatography coupled with high resolution hybrid quadrupole-orbitrap mass spectrometry

Abstract Because of the complicated chemical composition of Traditional Chinese Medicines, their chemical profile study has been a great challenge. In the present work, a homologues prediction strategy for rapid screening and identification of C 21 steroids in Xiao-ai-ping injection was developed by using an ultra high performance liquid chromatography coupled with high resolution hybrid quadrupole-orbitrap mass spectrometry. This strategy was characterized by the design of C 21 steroidal skeleton, substituent group and glycan chain in an orderly way, which could quickly and efficiently screen the interested precursor ions. As a result, a total of 95C 21 steroids including 47 potential new ones were identified or tentatively identified, which greatly expanded our knowledge of C 21 steroids in Xiao-ai-ping injection. The results indicated that the homologues prediction strategy not only provided an efficient technique to screen and identify target constituents, but also offered a new perspective for discovery new components in Traditional Chinese Medicines.