Rapid classification and identification of complex chemical compositions in traditional Chinese medicine based on UPLC-Q-TOF/MS coupled with data processing techniques using the KuDieZi injection as an example

Abstract

KuDieZi (KDZ) injection is prepared by extracting and processing Ixeris sonchifolia [Ixeris sonchifolia Hance] belonging to Lactuca genus of the Asteraceae family. KDZ injection is a single-herb preparation in which components are analysed by liquid chromatographymass spectrometry. However, the chemical compositions of this preparation are complex and diverse. Hence, data processing is complicated and time consuming; furthermore, data processing can not provide a systematic, accurate and repeatable method to rapidly 10 classify and identify chemical constituents of the injection. In our study, the main components, particularly flavonoids, organic acids, amino acids and nucleosides in KDZ injection, were rapidly classified and identified by data processing technology based on UPLC-Q-TOF/MS. After we reviewed lots of studies and collected the fragments' information, then compared with the mass spectrometric analyses in standards, the rules of diagnostic fragments (DFs) and neutral losses (NLs) of the four substances were established and summarised. A rapid classification and identification method of the chemical compositions of KDZ injection was then constructed using 15 DF filter (DFF) and NL filter (NLF). This method was applied to analyse the KDZ injection. A total of 31 chemical components, which included 8 flavonoids, 13 organic acids, 6 amino acids and 4 nucleosides, were obtained. DFF and NLF were used to rapidly classify and identify chemical substances in KDZ fingerprint. With this method, we effectively solved the technical difficulties in fingerprint resolution caused by complex components and low levels in traditional Chinese medicine (TCM). In addition, this study provided a novel approach for further studies on TCM.

Metabolic profile of Kudiezi injection in rats by UHPLC coupled with Fourier transform ion cyclotron resonance mass spectrometry

“…Similarly, other metabolites including M18, M20, M22, M24, M25, M27–M31, M33–M37, M39–M41, M43–M47 were also tentatively identified, and the detailed results are summarized in Table . It also indicated that methylation, dehydrogenation, demethylation, methylation, deglycosylation, glucuronidation, and sulfation were the main metabolic pathways of flavonoids in Kudiezi injection in rats, which was also in agreement with previous research .…”

“…In the same fashion, by comparing the retention behaviors, MS/MS fragmentation, characteristic fragmentation patterns of prototypes as well as knowledge of metabolism, other metabolites were also tentatively identified and the detailed results are summarized in Table . The results revealed that reduction, methylation, hydration, oxidation, glucuronidation, and sulfation were the main metabolic pathways of organic acids in Kudiezi injection in rats, which was in agreement with several previous researches .…”

“…All of the other 21 prototype constituents (P1-P10, P12, P13, P16-P18, P22-P26, P29) were found in one or more of the different biological samples. Firstly, by comparing their retention time and UHPLC-FT-ICR-MS data with those of the reference standards, peaks 2, 5,9,11,15,18,20, and 26 were unambiguously identified to 5caffeoylquinic acid (P2), 3-caffeoylquinic acid (P5), chicoric acid (P9), luteolin-7-O-β-D-gentiobioside (P11), luteolin-7-O-β-D-glucuronide (P15), luteolin-7-O-β-D-glucoside (P18), Ixerin Z (P20), and 11,13α-dihydroixerin Z (P26), respectively. Furthermore, by comparison of the obtained UHPLC-FT-ICR-MS data and fragmentation pathways of the rest 21 peaks, these components were tentatively identified and the results are summarized in Table 1.…”

“…It has been used as a clinical therapeutic drug for treating coronary heart disease, stroke, myocardial infarction, and cerebrovascular diseases in China . In recent years, the major chemical compounds of Kudiezi injection have been proved to be flavonoids, organic acids, nucleosides, sesquiterpene lactones, and triterpenes .…”

“…P 0,U 0, B 0, F 0 represent blank samples of plasma, urine, bile, and feces from rats, respectively; P 1,U 1, B 1, F 1 represent samples of plasma, urine, bile, and feces from rats after intravenous administration of Kudiezi injection therapeutic drug for treating coronary heart disease, stroke, myocardial infarction, and cerebrovascular diseases in China [9][10][11][12][13][14]. In recent years, the major chemical compounds of Kudiezi injection have been proved to be flavonoids, organic acids, nucleosides, sesquiterpene lactones, and triterpenes [15,16].…”