Analytical and Bioanalytical Chemistry

, Volume 405, Issue 13, pp 4467–4476

Characterizing Vaccinium berry Standard Reference Materials by GC‐MS using NIST spectral libraries

  • Mark S. Lowenthal
  • Nirina R. Andriamaharavo
  • Stephen E. Stein
  • Karen W. Phinney
Original Paper


A gas chromatography–mass spectrometry (GC-MS)-based 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 an organic liquid/liquid 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 were compared with results obtained in a previous effort using collision-induced dissociation (CID) MS/MS datasets from liquid chromatography coupled to mass spectrometry experiments. This manuscript describes a nontargeted 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 nontargeted metabolite identification.


Vaccinium GC-MS Qualitative analysis Reference materials Mass spectral library Metabolites 

Supplementary material

216_2012_6610_MOESM1_ESM.pdf (810 kb)
ESM 1(PDF 810 kb)


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Copyright information

© Springer-Verlag Berlin Heidelberg (outside the USA) 2012

Authors and Affiliations

  • Mark S. Lowenthal
    • 1
  • Nirina R. Andriamaharavo
    • 1
  • Stephen E. Stein
    • 1
  • Karen W. Phinney
    • 1
  1. 1.Biomolecular Measurement DivisionNational Institute of Standards and TechnologyGaithersburgUSA

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