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A chemometric-assisted LC–MS/MS method for the simultaneous determination of 17 limonoids from different parts of Xylocarpus granatum fruit

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Abstract

The marine mangrove Xylocarpus granatum is used as a folk medicine and is rich in bioactive limonoids. The quantitative determination of the chemical composition and distribution of limonoids in different parts of X. granatum fruit (fruit peel, seed coat, seed kernels, seed, and fruit) is significant for authentication and quality control purposes. However, the quantitative determination of limonoids in X. granatum has not yet been reported. In this study, a chemometric-assisted liquid chromatography–tandem mass spectrometry (LC–MS/MS) method was developed and validated for the simultaneous determination of 17 limonoids to reveal the chemical composition and distribution in different parts of X. granatum fruit. Ultrasonic-assisted extraction, optimized by response surface methodology (RSM), was more accurate than the general one-variable-at-a-time method. The overall distribution of 17 limonoids in different parts of X. granatum fruit had the following order: seed kernels > seed > fruit, and 13 limonoids showed a rank order of seed kernels > seed > fruit > fruit peel > seed coat. Furthermore, principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA) were used to analyze the LC–MS/MS data and provide a chemometric model for easy visualization and interpretation to classify the different parts of X. granatum fruit. In addition, the study indicated that the chemometric-assisted strategy, consisting of RSM, PCA, and OPLS-DA for the development, optimization, and data analysis of multicomponent quantitation by LC–MS/MS, is effective and feasible. This study provided the chemical composition and distribution evidence for the authentication and quality control of X. granatum fruit.

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Acknowledgments

This work was funded by the Natural Science Foundation of Hebei Province of China (No. H2017206087) and the Educational Commission of Hebei Province of China (No. QN2017098). We also wish to extend our sincere thanks to Syngenta Ltd. (Syngenta-Hebei Medical University-PhD Studentship Agreement) and the Hebei Medical University Development Project (2016-kyfz111) for financial support.

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  1. Xiaowei Shi and Yibing Wu contributed equally to this work.

Authors and Affiliations

  1. School of Pharmaceutical Sciences, Hebei Medical University, 361 East Zhongshan Road, Shijiazhuang, Hebei, 050017, China

    Xiaowei Shi, Yibing Wu, Tao Lv, Yufang Wang, Yan Fu, Qingwen Shi, Changhong Huo & Qiao Wang

  2. The Second Hospital, Hebei Medical University, 215 West Heping Road, Shijiazhuang, Hebei, 050000, China

    Mengmeng Sun

  3. Hebei Key Laboratory of Forensic Medicine, Collaborative Innovation Center of Forensic Medical Molecular Identification, Hebei Medical University, Shijiazhuang, Hebei, 050017, China

    Qingwen Shi

  4. Jealotts Hill International Research Centre, Syngenta, Bracknell, Berkshire, RG42 6EY, UK

    Yucheng Gu

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  1. Xiaowei Shi
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Shi, X., Wu, Y., Lv, T. et al. A chemometric-assisted LC–MS/MS method for the simultaneous determination of 17 limonoids from different parts of Xylocarpus granatum fruit. Anal Bioanal Chem 409, 4669–4679 (2017). https://doi.org/10.1007/s00216-017-0413-8

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