U.S. flag

An official website of the United States government

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

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.

PUBLICATIONS

Characterizing Vaccinium berry Standard Reference Materials using NIST Mass Spectral Libraries

Published

Author(s)

Mark S. Lowenthal, Nirina Rabe Andriamaharavo, Stephen E. Stein, Karen W. Phinney

Abstract

A gas chromatography-mass spectrometry-based (GC-MS) method was developed for qualitative characterization of metabolites found in Vaccinium-fruit (berry) dietary supplement Standard Reference Materials (SRMs). Definitive identifications are provided for 98 unique metabolites determined among six Vaccinium-related SRMs. Metabolites were enriched using a liquid/liquid organic extraction, and derivatized prior to GC-MS analysis. Electron ionization (EI) fragmentation spectra were searched against EI spectra of authentic standards compiled in the National Institute of Standards and Technology’s mass spectral libraries, as well as spectra selected from the literature. Metabolite identifications were further validated using a retention index match along with prior probabilities, and with orthogonal experimental techniques. In a parallel effort, metabolites were identified from collisional-induced dissociation (CID) MS/MS datasets from liquid chromatography-tandem mass spectrometry (LC-MS/MS) experiments. This manuscript describes a non- targeted metabolite profile of Vaccinium materials, compares results among related materials and from orthogonal experimental platforms, and discusses the feasibility and development of using mass spectral library matching for non-targeted metabolite identification.
Citation
Analytical and Bioanalytical Chemistry
Volume
405
Pub Type
Journals

Download Paper

DOI Link

Keywords

Vaccinium, GC-MS, qualitative analysis, reference materials, mass spectral library, metabolites
Chemistry, Analytical chemistry and Reference materials

Citation

Lowenthal, M. , , N. , Stein, S. and Phinney, K. (2013), Characterizing Vaccinium berry Standard Reference Materials using NIST Mass Spectral Libraries, Analytical and Bioanalytical Chemistry, [online], https://doi.org/10.1007/s00216-012-6610-6 (Accessed March 25, 2025)

Issues

If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.

Created January 6, 2013, Updated November 10, 2018