TY - JOUR
T1 - Precision-characterization and quantitative determination of main compounds in Si-Ni-San with UHPLC-MS/MS based targeted-profiling method
AU - Tian, Tian
AU - Xu, Xin
AU - Li, Xian
AU - Zhang, Wenhua
AU - Lu, Haitao
N1 - Funding Information:
This work was supported by the National Natural Science Foundation of China grants (No. 31670031 and 8150161 ), the Fundamental Research Funds for the Central Universities (No. 2019CDYGYB016 ), the opening grant provided by Key Laboratory of Systems Biomedicine (Ministry of Education) in Shanghai Jiao Tong University (No. KLSB2017KF-01 ), and the National Key R&D Program of China (No. 2017YFC1308600 and 2017YFC1308605 ).
Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2021/2/5
Y1 - 2021/2/5
N2 - Mass spectrometry based precision identification of natural products requires the validation of the reference compounds. This study attempted to develop a LC-QTOF MS combined with LC-TQ MS method to precisely characterize the chemicals of Si-Ni-San (SNS), a classic traditional Chinese medicine formula, which is composed of four medicinal plants, and widely used for the treatments of liver disorders. 74 compounds in SNS were provisionally identified by acquiring MS spectra and MS/MS spectra of the possible chemical features, as well as retrieving small-molecule database. By comparing with the accurate MS/MS spectra of reference compounds, 37 compounds in SNS were precisely identified for the first time. In addition, our effort also successfully assigned the origin of each identified compounds against four medicinal plants. Furthermore, we developed a UHPLC-TQ MS based quantitative-profiling method for simultaneous determination of 37 targeted compounds in the different extracts of the raw SNS and commercial lyophilized powders, enabling to facilitate overall quality control of SNS and associated commercial products. Collectively, our finding precisely characterized the main chemicals in SNS, which also provides a new strategy with LC-MS/MS based chemical profiling to precisely identify a diversity of chemicals in Chinese medicinal plants and associated formulae.
AB - Mass spectrometry based precision identification of natural products requires the validation of the reference compounds. This study attempted to develop a LC-QTOF MS combined with LC-TQ MS method to precisely characterize the chemicals of Si-Ni-San (SNS), a classic traditional Chinese medicine formula, which is composed of four medicinal plants, and widely used for the treatments of liver disorders. 74 compounds in SNS were provisionally identified by acquiring MS spectra and MS/MS spectra of the possible chemical features, as well as retrieving small-molecule database. By comparing with the accurate MS/MS spectra of reference compounds, 37 compounds in SNS were precisely identified for the first time. In addition, our effort also successfully assigned the origin of each identified compounds against four medicinal plants. Furthermore, we developed a UHPLC-TQ MS based quantitative-profiling method for simultaneous determination of 37 targeted compounds in the different extracts of the raw SNS and commercial lyophilized powders, enabling to facilitate overall quality control of SNS and associated commercial products. Collectively, our finding precisely characterized the main chemicals in SNS, which also provides a new strategy with LC-MS/MS based chemical profiling to precisely identify a diversity of chemicals in Chinese medicinal plants and associated formulae.
KW - Main chemicals
KW - Precision identification
KW - Quality control
KW - Quantitative determination
KW - Si-Ni-San
KW - UHPLC-MS/MS
UR - http://www.scopus.com/inward/record.url?scp=85097802637&partnerID=8YFLogxK
U2 - 10.1016/j.jpba.2020.113816
DO - 10.1016/j.jpba.2020.113816
M3 - Journal article
C2 - 33339640
AN - SCOPUS:85097802637
SN - 0731-7085
VL - 194
JO - Journal of Pharmaceutical and Biomedical Analysis
JF - Journal of Pharmaceutical and Biomedical Analysis
M1 - 113816
ER -