Analytical and Bioanalytical Chemistry

, Volume 389, Issue 5, pp 1341-1363

First online:

FTICR-MS applications for the structure determination of natural products

  • Xidong FengAffiliated withChemical and Screening Sciences, Wyeth Research Email author 
  • , Marshall M. SiegelAffiliated withChemical and Screening Sciences, Wyeth Research

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Natural products are a source of unique chemical entities with specific biological activities of great value to the pharmaceutical industry. However, the determination of unknown structures is usually time consuming and often becomes a bottleneck in the effort to develop natural products into effective drugs. The high-performance features of high magnetic field FTMS have greatly alleviated the structural elucidation bottleneck to meet increasingly shorter discovery timelines for drug candidates based on natural products. The high-performance features of high field FTMS include unsurpassed mass measurement accuracy for elemental formula determination, ultra-high mass resolution for component separation, the ability to perform multiple levels of tandem mass spectrometry for structural elucidation, and moderate sensitivity for limited supply of isolates. A number of applications utilizing these properties of FTMS have been reported recently for the structural elucidation of novel natural product structures originating from terrestrial and marine microorganisms. In this review, FTMS methods and their applications for the structural elucidation and characterization of natural products will be reviewed.

Molecular structure and positive ion mode nanoelectrospray FTICR mass spectrum of methylspirastrellolide A (3). The inset shows the isotopic distribution with high abundance of the A + 2 peak, but less than the abundance of the A + 1 peak. The resolved isotopic fine structure of the A + 2 peak reveals the presence of one chlorine atom based on accurate mass assignment and the measured abundance ratio between the resolved 37Cl peak and the monoisotopic peak


FTICR-MS Natural products Structure elucidation High resolution Accurate mass