A dereplication strategy for identifying triterpene acid analogues in Poria cocos by comparing predicted and acquired UPLC-ESI-QTOF-MS/MS data
A dereplication strategy for identifying triterpene acid analogues in Poria cocos by comparing predicted and acquired UPLC-ESI-QTOF-MS/MS data
复制标题
通过比较预测和获得的 UPLC-ESI-QTOF-MS/MS 数据来识别茯苓中三萜酸类似物的去重复策略
DOI：
10.1002/pca.2813
复制
发表时间：
2019
影响因子：
3.3
通讯作者：
Li Song Lin
中科院分区：
文献类型：
--
作者：
Zou Ye Ting;Long Fang;Wu Cheng Ying;Zhou Jing;Zhang Wei;Xu Jin Di;Zhang Ye Qing;Li Song Lin
从茯苓（Schw.）Wolf（茯苓）最近被发现具有抗癌活性。目的建立超高效液相色谱-电喷雾四极杆飞行时间串联质谱（UPLC-TOF-MS）快速鉴定茯苓中三萜酸类化合物的方法（UPLC-ESI-QTOF-MS/MS）方法利用茯苓中已知三萜酸类化合物的结构特征和质谱数据，建立预测模拟数据库。然后，将茯苓提取物中组分的准分子离子与预测类似物数据库中的那些进行自动比较，以突出潜在感兴趣的化合物。通过评估离子碎片模式和基于结构保留关系的色谱行为预测，实现了潜在感兴趣的化合物的初步结构鉴定和异构体的区分。其中17种三萜酸为首次从茯苓中初步鉴定茯苓中的酸用于未来抗癌候选物的高通量筛选。这表明，这种将MS数据自动与预测数据库进行比较的半自动方法也可适用于有效筛选其他草药中已证实生物活性物质的结构类似物。
IntroductionTriterpene acids from the dried sclerotia ofPoria cocos(Schw.) Wolf (poria) were recently found to possess anti‐cancer activities. Identification of more triterpene acid analogues in poria is worthwhile for high throughput screening in anti‐cancer drug discovery.ObjectiveTo establish an efficient dereplication strategy for identifying triterpene acid analogues in poria based on ultra‐performance liquid chromatography with electrospray ionisation quadrupole time‐of‐flight tandem mass spectrometry (UPLC‐ESI‐QTOF‐MS/MS).MethodologyThe structural characteristics and mass spectrometric data profiles of known triterpene acids previously reported in poria were used to establish a predicted‐analogue database. Then, the quasi‐molecular ions of components in a poria extract were automatically compared with those in the predicted‐analogue database to highlight compounds of potential interest. Tentative structural identification of the compounds of potential interest and discrimination of isomers were achieved by assessing ion fragmentation patterns and chromatographic behaviour prediction based on structure–retention relationship.ResultsA total of 62 triterpene acids were unequivocally or tentatively characterised from poria, among which 17 triterpene acids were tentatively identified for the first time in poria.ConclusionThis study provided more structure information of triterpene acids in poria for future high throughput screening of anti‐cancer candidates. It is suggested that this semi‐automated approach in which MS data are automatically compared to a predictive database may also be applicable for efficient screening of other herbal medicines for structural analogues of proven bioactives.