龙胆质谱指纹图谱及化学模式识别方法研究

利用电喷雾质谱(ESI-MS)法建立龙胆质谱指纹图谱，研究其中代表性裂环烯醚萜苷类成分的ESI-MS 规律。采用甲醇超声法提取龙胆中裂环烯醚萜苷类成分，在正离子方式检测模式下直接进样，应用一级全扫描质谱建立其特征图谱。运用化学模式识别方法对图谱数据进行分析，发现秋季龙胆样品的聚集程度优于春季龙胆样品，根据春季、秋季药材样品的差异，可以对采收期进行区分；裂环烯醚萜苷类成分在二级质谱中易发生脱水、乙酰基、葡萄糖基等。电喷雾质谱法的精密度、稳定性、重现性均符合要求，且具有特征性强、分析速度快、样品用量少等优点。

Study on Chemical Pattern Recognition and Mass Spectrometry Fingerprints of Gentiana scabra Bge.

The fingerprint of Gentiana scabra Bge. was established by electrospray ionization mass spectrometry (ESI-MS). Main secoiridoid glycosides of Gentiana scabra Bge. and their fragmentment pathway were analyzed by ESI-MS. Secoiridoid glycosides were extracted form Gentiana scabra Bge. by methanol supersonics,and extracts were analyzed directly in positive ion mode by ESI-MS. The results of ESI-MS fingerprint were processed by chemical pattern recognition method. The samples form autumn are in good quality. The result also can differentiate samples from different seasons. Secoiridoid glycosides are fragmented through losing H_2O, acetyl and glucosyl in ESI-MS~2. Electrospray ionization mass spectrometry method is good precision, stability and reproducibility. This method is simple, rapid, and can be used for identification and study of characteristic fingerprint.