title: Mapping the regioisomeric distribution of fatty acids in triacylglycerols by hybrid mass spectrometry.
abstract: This study describes the use of hybrid mass spectrometry for the mapping, identification, and semi-quantitation of triacylglycerol regioisomers in fats and oils. The identification was performed based on the accurate mass and fragmentation pattern obtained by data-dependent fragmentation. Quantitation was based on the high-resolution ion chromatograms, and relative proportion of sn-1(3)/sn-2 regioisomers was calculated based on generalized fragmentation models and the relative intensities observed in the product ion spectra. The key performance features of the developed method are inter-batch mass accuracy < 1 ppm (n = 10); lower limit of detection (triggering threshold) 0.1 μg/ml (equivalent to 0.2 weight % in oil); lower limit of quantitation 0.2 μg/ml (equivalent to 0.4 weight % in oil); peak area precision 6.5% at 2 μg/ml concentration and 15% at 0.2 μM concentration; inter-batch precision of fragment intensities < 1% (n = 10) independent of the investigated concentration; and averaged accuracy using the generic calibration 3.8% in the 1-10 μg/ml range and varies between 1-23% depending on analytes. Inter-esterified fat, beef tallow, pork lard, and butter fat samples were used to show how well regioisomeric distribution of palmitic acid can be captured by this method.
authors.affiliation: Food Science and Technology Department; Nestlé Research Center, Nestec Ltd., Lausanne, Switzerland. kornel.nagy@rdls.nestle.com
authors.forename: Kornél
authors.initials: K
authors.lastname: Nagy
authors.forename: Laurence
authors.initials: L
authors.lastname: Sandoz
authors.forename: Frédéric
authors.initials: F
authors.lastname: Destaillats
authors.forename: Olivier
authors.initials: O
authors.lastname: Schafer
mesh_terms: D002138:Calibration; D056148:Chromatography, Reverse-Phase; D005227:Fatty Acids / Q000032:analysis* / Q000737:chemistry*; D013058:Mass Spectrometry / Q000379:methods*; D009821:Oils / Q000737:chemistry; D015203:Reproducibility of Results; D021241:Spectrometry, Mass, Electrospray Ionization; D013237:Stereoisomerism; D014280:Triglycerides / Q000737:chemistry*
chemical_list: D005227:Fatty Acids; D009821:Oils; D014280:Triglycerides