MSACL 2019 US Abstract

Chemical Fingerprints of Biofluids. Building Tandem Mass Spectral Libraries of Recurrent Spectra

Yamil Simón-Manso, Ramesh Marupaka, Xinjian Yan, Yuxue Liang, Kelly H. Telu, Yuri Mirokhin, Stephen E. Stein
Mass Spectrometry Data Center, Biomolecular Measurement Division, National Institute of Standards and Technology (NIST), Gaithersburg, Maryland

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Yamil Simón-Manso (Presenter) National Institute of Standards and Technology

Presenter Bio: I am currently a Research Chemist in the Mass Spectrometry Data Center at the National Institute of Standards and Technology. My research interests include theoretical and experimental studies of molecular reactivity, fragmentation of small molecules under collision induced dissociation conditions, development and validation of mass spectrometry spectral libraries, and analytical and bioinformatics tools for metabolomics. I have published numerous research papers, book chapters and been a contributor in the development of the NIST tandem mass spectral library. I have extensive experience developing and applying a broad range of liquid chromatography and mass spectrometry (LC-MS) methods and techniques and data processing tools for the analysis of biological materials.

Relevant Financial Disclosures (within past 24 months) No relevant financial relationship(s) to disclose. Discussing Products? NO, presenter will NOT present educational content related to products/services of the ineligible company(ies) listed above. Conflict mitigation NOT REQUIRED.

Spectral libraries of pure compounds fail to account for the complexity of the metabolite profiling of complex materials. Thus, a large fraction of ions observed in electrospray liquid chromatography-mass spectrometry (LC-MS) experiments of biological samples remain unidentified. Recently, the NIST Mass Spectrometry Data Center has been developing a novel type of searchable mass spectral library that include 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. We demonstrate how these libraries can provide a reliable fingerprint of the material by applying them to a variety of urine samples.