Global Profiling of the Antioxidant Constituents in Chebulae Fructus Based on an Integrative Strategy of UHPLC/IM-QTOF-MS, MS/MS Molecular Networking, and Spectrum-Effect Correlation
Xiangdong Wang,
Jian Xu,
Li-Hua Zhang,
Wenzhi Yang,
Huijuan Yu,
Min Zhang,
Yuefei Wang,
Hong-Hua Wu
Affiliations
Xiangdong Wang
State Key Laboratory of Component-Based Chinese Medicine, National Key Laboratory of Chinese Medicine Modernization, Institute of Traditional Chinese Medicine, Tianjin University of Traditional Chinese Medicine, 10 Poyanghu Road, West Area, Tuanbo New Town, Jinghai District, Tianjin 301617, China
Jian Xu
State Key Laboratory of Component-Based Chinese Medicine, National Key Laboratory of Chinese Medicine Modernization, Institute of Traditional Chinese Medicine, Tianjin University of Traditional Chinese Medicine, 10 Poyanghu Road, West Area, Tuanbo New Town, Jinghai District, Tianjin 301617, China
Li-Hua Zhang
State Key Laboratory of Component-Based Chinese Medicine, National Key Laboratory of Chinese Medicine Modernization, Institute of Traditional Chinese Medicine, Tianjin University of Traditional Chinese Medicine, 10 Poyanghu Road, West Area, Tuanbo New Town, Jinghai District, Tianjin 301617, China
Wenzhi Yang
State Key Laboratory of Component-Based Chinese Medicine, National Key Laboratory of Chinese Medicine Modernization, Institute of Traditional Chinese Medicine, Tianjin University of Traditional Chinese Medicine, 10 Poyanghu Road, West Area, Tuanbo New Town, Jinghai District, Tianjin 301617, China
Huijuan Yu
State Key Laboratory of Component-Based Chinese Medicine, National Key Laboratory of Chinese Medicine Modernization, Institute of Traditional Chinese Medicine, Tianjin University of Traditional Chinese Medicine, 10 Poyanghu Road, West Area, Tuanbo New Town, Jinghai District, Tianjin 301617, China
Min Zhang
State Key Laboratory of Component-Based Chinese Medicine, National Key Laboratory of Chinese Medicine Modernization, Institute of Traditional Chinese Medicine, Tianjin University of Traditional Chinese Medicine, 10 Poyanghu Road, West Area, Tuanbo New Town, Jinghai District, Tianjin 301617, China
Yuefei Wang
State Key Laboratory of Component-Based Chinese Medicine, National Key Laboratory of Chinese Medicine Modernization, Institute of Traditional Chinese Medicine, Tianjin University of Traditional Chinese Medicine, 10 Poyanghu Road, West Area, Tuanbo New Town, Jinghai District, Tianjin 301617, China
Hong-Hua Wu
State Key Laboratory of Component-Based Chinese Medicine, National Key Laboratory of Chinese Medicine Modernization, Institute of Traditional Chinese Medicine, Tianjin University of Traditional Chinese Medicine, 10 Poyanghu Road, West Area, Tuanbo New Town, Jinghai District, Tianjin 301617, China
An integrative strategy of UHPLC/IM-QTOF-MS analysis, MS/MS molecular networking (MN), in-house library search, and a collision cross-section (CCS) simulation and comparison was developed for the rapid characterization of the chemical constituents in Chebulae Fructus (CF). A total of 122 Constituents were identified, and most were phenolcarboxylic and tannic compounds. Subsequently, 1,3,6-tri-O-galloyl-β-d-glucose, terflavin A, 1,2,6-tri-O-galloyl-β-d-glucose, punicalagin B, chebulinic acid, chebulagic acid, 1,2,3,4,6-penta-O-galloyl-β-d-glucose, and chebulic acid, among the 23 common constituents of CF, were screened out by UPLC-PDA fingerprinting and multivariate statistical analyses (HCA, PCA, and OPLS-DA). Then, Pearson’s correlation analysis and a grey relational analysis were performed for the spectrum-effect correlation between the UPLC fingerprints and the antioxidant capacity of CF, which was finally validated by an UPLC-DPPH• analysis for the main antioxidant constituents. Our study provides a global identification of CF constituents and contributes to the quality control and development of functional foods and preparations dedicated to CF.