GNPS: Opportunities and Limitations for Untargeted Mass Spectrometry Metabolomics to Identify Biologically Active Constituents in Complex Natural Product Mixtures

ABSTRACT: An inactive extract of Angelica keiskei was spiked with four active compounds (antimicrobial): berberine chloride, magnolol, cryptotanshinone, and alpha-mangostin. Metabolomics analysis was conducted to determine how data acquisition and data processing parameters affect biochemometric predictions: 3-1 through 3-3 represent spiked sample separated into 3 simplified fractions 5-1 through 5-5 represent spiked samples separated into 5 simplified fractions 10-1 through 10-10 represent spiked samples separated into 10 simplified fractions second stage fractions are also represented, 3-2-1 through 3-2-11, 5-3-1 through 5-3-10, and 10-5-1 through 10-5-7 represent these fractions. These data are part of a manuscript recently accepted to Journal of Natural Products: Opportunities and Limitations for Untargeted Mass Spectrometry Metabolomics to Identify Biologically Active Constituents in Complex Natural Product Mixtures.

INSTRUMENT(S): Q Exactive

ORGANISM(S): Angelica Keiskei (ncbitaxon:357850)

SUBMITTER: Nadja Cech  

PROVIDER: MSV000083411 | GNPS | Wed Feb 06 13:44:00 GMT 2019

REPOSITORIES: GNPS