Publication Details

Category Text Publication
Reference Category Journals
DOI 10.1016/j.chroma.2005.10.031
Title (Primary) Identification of isomeric 4-nonylphenol structures by gas chromatography-tandem mass spectrometry combined with cluster analysis
Author Moeder, M.; Martin, C.; Harynuk, J.; Górecki, T.; Vinken, R.; Corvini, P.F.X.
Source Titel Journal of Chromatography A
Year 2006
Department ANA
Volume 1102
Issue 1-2
Page From 245
Page To 255
Language englisch
Keywords 4-Nonylphenols; Gas chromatography–ion trap mass spectrometry; GC-Product Ion analysis; Cluster analysis
Abstract The endocrine-disrupting effect of 4-nonylphenols (NP) formed from industrial detergents such as nonylphenol polyethoxylates is well known today. The technical mixture contains a great variety of 4-iso-nonylphenol isomers having different endocrine-disrupting activities. Currently used gas chromatography–mass spectrometry (GC–MS) protocols allow the detection of about 20 peaks, mostly co-eluting isomers. In the present study, Product Ion mass spectrometry obtained by ion trap technology enhanced the selectivity in NP detection resulting in improved gas chromatographic resolution as well as structure assignment of the isomers. The structure proposals of 4-nonylphenol isomers given were derived from GC–MS–MS data processed by multivariate statistics. The cluster analysis allowed the classification of NP due to common structural features that were reflected in the mass spectra. The fragmentation pathways of three reference NP isomers, 4-(1-ethyl-1,4-dimethylpentyl)phenol (NP1), 4-(1,1,5-trimethylhexyl)phenol (NP2) and 4-(1-ethyl-1,3-dimethylpentyl)phenol (NP3), were investigated in more detail. They served as model compounds to aid the interpretation of spectra from unknown NP isomers. Structures of two groups of isomers, characterized by α-ethyl as well as α-propyl substituents, could be proposed.
Persistent UFZ Identifier https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=2873
Moeder, M., Martin, C., Harynuk, J., Górecki, T., Vinken, R., Corvini, P.F.X. (2006):
Identification of isomeric 4-nonylphenol structures by gas chromatography-tandem mass spectrometry combined with cluster analysis
J. Chromatogr. A 1102 (1-2), 245 - 255 10.1016/j.chroma.2005.10.031