Construction and Application of a Database for a Five-Dimensional Identification of Natural Compounds in Garcinia Species by Means of UPLC-ESI-TWIMS-TOF-MS: Introducing Gas Phase Polyphenol Conformer Drift Time Distribution Intensity Ratios

Timo D. Stark, Josef Ranner, Benedikt Stiglbauer, Patrick Weiss, Sofie Stark, Onesmo B. Balemba, Thomas Hofmann

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

Thirty-four reference compounds from G. buchananii were analyzed by means of UPLC-ESI-IMS-TOF-MS to build a database consisting of retention time, accurate m/z of precursors and fragment ions, and rotationally averaged collision cross-sectional area (CCS). The CCS value of six selected compounds analyzed in bark extract in different concentrations and solvent systems showed excellent intra- and interday precision (RSD ≤ 0.9%). The established database was applied on different organs of G. buchananii as well as G. kola, G. mangostana, and G. cambogia enabling a fast and reliable identification of these natural bioactives. For several compounds, more than one drift time species could be highlighted, which we propose to be hydrogen bond stabilized rotational isomers transferred from solution to gas phase. We used all CCS values of one compound, and we propose to add also the intensity ratio of the conformers as a new and additional characteristic compound parameter in compound identification/screening/database applications to reduce dereplication and false positives and to strengthen the identification.

Original languageEnglish
Pages (from-to)975-985
Number of pages11
JournalJournal of agricultural and food chemistry
Volume67
Issue number3
DOIs
StatePublished - 23 Jan 2019

Keywords

  • CCS
  • CCS intensity ratios
  • GB-2 7″- O-β- d -glucopyranosyl-6″-malonic acid
  • Ion mobility
  • UNIFI database
  • conformers
  • drift time
  • polyphenols

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