Modern Research Center for Traditional Chinese Medicine, School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing, 100029, China.
State Key Laboratory of Innovative Natural Medicine and TCM Injections, Jiangxi Qingfeng Pharmaceutical Co., Ltd., Ganzhou, 341000, Jiangxi, China.
J Pharm Biomed Anal. 2019 Jan 5;162:16-27. doi: 10.1016/j.jpba.2018.09.013. Epub 2018 Sep 6.
The great orthogonality between H NMR spectroscopy and LC-MS implies that their deployments in series could offer an opportunity to gain the qualified molecular markers via comparative metabolomics, and an attempt was made here to propose an integrated strategy namely "from H NMR-based non-targeted to LC-MS-based targeted metabolomics". In-depth chemome comparisons of Cistanche plants, such as C. deserticola, C. salsa, C. tubulosa, and C. sinensis, that possess dramatic economic and ecological benefits for the arid regions in the northwest China attributing to their dramatic medicinal and edible values, were employed to verify the applicability. H NMR-based non-targeted matabolomics acted as the survey experiment to find those signals offering decisive contributions towards the species discrimination, and the signals were translated to a set of putative identities, eighteen ones in total, through matching with authentic compounds and referring to some accessible databases. Afterwards, an advanced LC-MS platform assembling reversed phase liquid chromatography, hydrophilic interaction liquid chromatography, and tailored multiple reaction monitoring, was introduced to simultaneously quantify those eighteen potential markers in a single analytical run, because those candidates exhibited great polarity span as well as wide content range. Significant species differences occurred amongst their chemome patterns. Echinacoside, acteoside, betaine, mannitol, 6-deoxycatalpol, sucrose, and 8-epi-loganic acid were disclosed as the markers enabling the discrimination of those four species. The findings offered an alternative tool to differentiate Cistanche plants. More importantly, the strategy namely "from H NMR-based non-targeted to LC-MS-based targeted metabolomics" facilitates the pursuit of molecular markers among analogue plants, and thereby provides a promising choice for in-depth chemome comparison.
NMR 光谱和 LC-MS 之间的巨大正交性意味着它们的串联使用可以提供通过比较代谢组学获得合格分子标志物的机会，这里尝试提出一种集成策略，即“基于 NMR 的非靶向到基于 LC-MS 的靶向代谢组学”。对具有巨大经济和生态效益的中国西北地区干旱地区的药用和食用价值的肉苁蓉植物（如荒漠肉苁蓉、盐生肉苁蓉、管花肉苁蓉和锁阳）进行了深入的化学比较，以验证其适用性。基于 NMR 的非靶向代谢组学作为调查实验，以发现那些对物种鉴别有决定性贡献的信号，并通过与真实化合物匹配并参考一些可用数据库，将这些信号转化为一组假定的身份，总共 18 个。随后，引入了一个先进的 LC-MS 平台，该平台结合了反相液相色谱、亲水相互作用液相色谱和定制的多重反应监测，能够在单次分析运行中同时定量分析这 18 个潜在标志物，因为这些候选物表现出很大的极性跨度和广泛的含量范围。它们的化学模式之间存在显著的物种差异。松果菊苷、麦角甾苷、甜菜碱、甘露醇、6-去氧梓醇、蔗糖和 8-表-马钱酸被揭示为能够区分这四种物种的标志物。这些发现为鉴别肉苁蓉植物提供了一种替代工具。更重要的是，“基于 NMR 的非靶向到基于 LC-MS 的靶向代谢组学”策略有助于在类似植物中寻找分子标志物，从而为深入的化学比较提供了一个有前途的选择。
