Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis

Published

August 18, 2019

Author(s)

Yamil Simon, Ramesh Marupaka, Xinjian Yan, Yuxue Liang, Kelly H. Telu, Yuri Mirokhin, Stephen E. Stein

Abstract

A large fraction of ions observed in electrospray liquid chromatography–mass spectrometry (LC–ESI-MS) experiments of biological samples remain unidentified. One of the main reasons for this is that spectral libraries of pure compounds fail to account for the complexity of the metabolite profiling of complex materials. Recently, the NIST Mass Spectrometry Data Center has been developing a novel type of searchable mass spectral library that includes all recurrent unidentified spectra found in the sample profile. These libraries, in conjunction with the NIST tandem mass spectral library, allow analysts to explore most of the chemical space accessible to LC–MS analysis. In this work, we demonstrate how these libraries can provide a reliable fingerprint of the material by applying them to a variety of urine samples, including an extremely altered urine from cancer patients undergoing total body irradiation. The same workflow is applicable to any other biological fluid. The selected class of acylcarnitines is examined in detail, and derived libraries and related software are freely available. They are intended to serve as online resources for continuing community review and improvement.

Citation

Analytical Chemistry

Volume

91

Issue

18

Pub Type

Journals

Download Paper

https://doi.org/10.1021/acs.analchem.9b02977

Local Download

Keywords

mass spectral library, human urine analysis, metabolomics, tandem mass spectrometry, metabolite profiling

Citation

Simon, Y. , Marupaka, R. , Yan, X. , Liang, Y. , Telu, K. , Mirokhin, Y. and Stein, S. (2019), Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis, Analytical Chemistry, [online], https://doi.org/10.1021/acs.analchem.9b02977, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=928167 (Accessed July 27, 2025)