Creating a Mass Spectral Reference Library for Oligosaccharides in Human Milk,Analytical Chemistry

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Creating a Mass Spectral Reference Library for Oligosaccharides in Human Milk
Analytical Chemistry ( IF 6.7 ) Pub Date : 2018-07-03 00:00:00 , DOI: 10.1021/acs.analchem.8b01176
Connie A. Remoroza ₁ , Tytus D. Mak ₁ , Maria Lorna A. De Leoz ₁ , Yuri A. Mirokhin ₁ , Stephen E. Stein ₁

Affiliation

We report the development and availability of a mass spectral reference library for oligosaccharides in human milk. This represents a new variety of spectral library that includes consensus spectra of compounds annotated through various data analysis methods, a concept that can be extended to other varieties of biological fluids. Oligosaccharides from the NIST Standard Reference Material (SRM) 1953, composed of human milk pooled from 100 breastfeeding mothers, were identified and characterized using hydrophilic interaction liquid chromatography electrospray ionization tandem mass spectrometry (HILIC-ESI-MS/MS) and the NIST 17 Tandem MS Library. Consensus reference spectra were generated, incorporated into a searchable library, and matched using the newly developed hybrid search algorithm to elucidate unknown oligosaccharides. The NIST hybrid search program facilitates the structural assignment of complex oligosaccharides especially when reference standards are not commercially available. High accuracy mass measurement for precursor and product ions, as well as the relatively high MS/MS signal intensities of various oligosaccharide precursors with Fourier transform ion trap (FT-IT) and higher energy dissociation (HCD) fragmentation techniques, enabled the assignment of multiple free and underivatized fucosyllacto- and sialyllacto-oligosaccharide spectra. Neutral and sialylated isomeric oligosaccharides have distinct retention times, allowing the identification of 74 oligosaccharides in the reference material. This collection of newly characterized spectra based on a searchable, reference MS library of annotated oligosaccharides can be applied to analyze similar compounds in other types of milk or any biological fluid containing milk oligosaccharides.

中文翻译：

创建人乳中寡糖的质谱参考库

我们报告了人乳中低聚糖的质谱参考库的开发和可用性。这代表了一个新的光谱库，其中包括通过各种数据分析方法注释的化合物的共有光谱，这一概念可以扩展到其他种类的生物流体。使用亲水性相互作用液相色谱电喷雾串联质谱法（HILIC-ESI-MS / MS）和NIST 17串联质谱仪对NIST标准参考物质（SRM）1953中的寡糖进行了鉴定和表征，该母乳由100名母乳喂养的母亲汇集而成MS库。生成共识参考光谱，将其合并到可搜索的库中，并使用新开发的混合搜索算法进行匹配，以阐明未知的寡糖。NIST混合搜索程序有助于复杂寡糖的结构分配，特别是在参考标准品无法从商业途径获得时。借助傅立叶变换离子阱（FT-IT）和更高的能量解离（HCD）裂解技术，对前体离子和产物离子进行高精度质量测量，以及各种低聚糖前体的相对较高的MS / MS信号强度，从而可以分配多个游离和未衍生的岩藻糖基内酰胺和唾液酸基内酰胺寡糖光谱。中性和唾液酸化的异构寡糖具有截然不同的保留时间，从而可以鉴定标准物质中的74种寡糖。基于可搜索，

更新日期：2018-07-03

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