Skip to main content
U.S. flag

An official website of the United States government

Dot gov

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Https

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

Increasing the Coverage of a Mass Spectral Library of Milk Oligosaccharides Using a Hybrid- Search-Based Bootstrapping Method and Milks from a Wide Variety of Mammals

Published

Author(s)

Concepcion A. Remoroza, Tytus D. Mak, Yuri A. Mirokhin, Sergey L. Sheetlin, Xiaoyu Yang, Stephen E. Stein, Power L. Michael, San Andres V. Joice, Yuxue Liang

Abstract

This study significantly expands both the scope and method of identification for construction of a previously reported tandem mass spectral library of 74 human milk oligosaccharides (HMOs) derived from results of LC-MS/MS experiments. In the present work, a hybrid search ‘bootstrap’ identification method was employed. This involved hybrid searching of the previous library, which was itself constructed using the hybrid search of oligosaccharide spectra in the NIST 17 tandem library. The general approach appears applicable to library construction of other classes of compounds. The coverage of oligosaccharides was also significantly extended using milks from a variety of mammals, including bovine, Asian buffalo, African lion and goat. This new method led to the identification of another 145 oligosaccharides, including an additional 80 HMOs from reanalysis of human milk. The newly identified compounds were added to a freely available mass spectral reference database of 219 milk oligosaccharides. We also provide suggestions to overcome several limitations and pitfalls in the interpretation of spectra of unknown oligosaccharides.
Citation
Analytical Chemistry

Keywords

HILIC-ESI-MS2, milk oligosaccharides, Tandem Mass Spectral Library, library search, Hybrid search
Created July 7, 2020, Updated September 10, 2020