小型海洋活性寡糖多级质谱库的建立和应用

Construction and application of a small tandem mass spectral library of marine oligosaccharides

目的利用线性离子阱-静电场轨道阱高分辨组合式质谱仪(LTQ-Orbitrap XL)的多级质谱技术建立海洋活性寡糖多级质谱库。方法利用电喷雾离子化碰撞诱导解离串联质谱(ESI-CID-MS/MS)以及高能诱导裂解(HCD)技术,以海洋活性寡糖为切入口,采集完整的寡糖标准品的一级和二级质谱图,部分寡糖采集了三级质谱图,利用X-calibur软件自带的NIST2.0谱库软件初步建立了1个小型海洋活性寡糖多级质谱库。结果建立了1个含有50余个寡糖及寡糖衍生物标准品的多级质谱库,数据库信息包括化合物名称、分子量、分子式、结构式、一级质谱图、二级质谱图、质谱碎片丰度及数据采集条件等。应用此质谱库成功实现了液质联用分析中寡糖异构体的快速鉴定。结论寡糖质谱库的建立不仅可以减少已知寡糖结构分析时间,还有利于迅速地从检索结果推导未知物结构,从而提高对海洋活性寡糖鉴定的效率和可靠性。

Objective To construct the tandem mass spectral library of marine active oligosaccharides by the tandem mass spectrometry on the linear ion trap/orbitrap mass spectrometer（LTQ-Orbitrap XL）.Methods Relying on electrospray ionization collision induced dissociation tandem mass spectrometry（ESI-CID-MS/MS）and high energy collision induced dissociation（HCD）,completely oligosaccharide standard MS,MS/MS data and MS3 data of marine oligosaccharide moieties were collected and then were analysed by the X-calibur software with NIST2.0software.Results The library was composed of information arising from 50 oligosaccharide samples including compound name,molecular weight,molecular formula,structure,MS spectrum,MS/MS spectra,MS3 and the MS fragments,abundance,data acquisition conditions and so on.The rapid identification of oligosaccharide isomers in the analysis of liquid mass spectrometry was successfully performed by using the mass spectral library.Conclusion The establishment of the tandem mass spectral library not only could save the time of structural analysis,but also help to find the suspected substance from the search results quickly.