Mass spectrometry

Mass spectrometry enables the identification and quantitation of up to hundreds of bioactive compounds in a single run. In combination with liquid chromatography (LC) and/or ion mobility separation screening, identification, and quantitative analysis of sensory active and bioactive natural products in food products, plant materials and bio fluids their metabolism, as well as the fundamental understanding of structure/activity relationships were performed.

Equipment:

3200 MS/MS, AB Sciex
4000 Q Trap MS/MS, AB Sciex
5500 Q Trap MS/MS, AB Sciex
Synapt G2-S HDMS, Waters
Xevo TQ-S, Waters

Our triple quadrupole instruments are mainly used for quantitation of bioactives (targeted metabolomics), typically using the multiple reaction monitoring (MRM) mode using electrospray (ES) or atmospheric pressure chemical (APC) ionization.  Additional experiments like neutral loss, precursor ion or full scan as well as information dependent acquisition (IDA) complete the analytical repertoire.

The Synapt G2-S HDMS instrument is typically used for non-targeted metabolomics approaches, offering the elemental composition of interesting metabolites. Combining the power of fast liquid chromatography (secs), high-efficiency ion mobility (IM) separation (msecs) and high resolution TOF mass spectrometry (µsecs), the three separation techniques offer complementary capacity for very complex matrices.

The figure shows an ion mobility-Time-of-Flight (TOF) MS separation of a crude extract of bacteria cell culture via direct infusion. Drift time vs. m/z

Selected publications

Stark, T.; Wollmann, N.; Lösch, S.; Hofmann, T. Quantitation of Resveratrol in Red Wines by Means of Stable isotope dilution analysis-Ultra-Performance Liquid Chromatography-Quan-Time-of-Flight Mass Spectrometry and Cross Validation. Anal. Chem. 2011, 83, 3398-3405. ACS   NCBI

Lang, R.; Wahl, A.; Stark, T.; Hofmann, T. Identification of N-methylpyridinium and trigonelline as markers for coffee consumption. Mol. Nutr. Food Res. 2011, 55, 1613-1623. WILEY  NCBI

Lang, R.; Wahl, A.; Skurk, T.; Yagar, E. F.; Schmiech, L.; Eggers, R.; Hauner, H.; Hofmann, T. Development of a hydrophilic liquid interaction chromatography – tandem mass spectroscopy based stable isotope dilution analysis and pharmacokinetic studies on bioactives pyridines in human plasma and urine after coffee consumption. Anal. Chem. 2010, 82, 1486-1497.  ACS NCBI