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Mass spectrometric characterization of Q1, a C 9 H 3 Cl 7 N 2 contaminant in environmental samples
Author(s) -
Vetter Walter,
Alder Lutz,
Palavinskas Richard
Publication year - 1999
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/(sici)1097-0231(19991115)13:21<2118::aid-rcm762>3.0.co;2-c
Subject(s) - chemistry , heteroatom , mass spectrometry , polyatomic ion , electron ionization , resolution (logic) , mass spectrum , gas chromatography , molecular mass , analytical chemistry (journal) , high resolution , ion , low resolution , chlorine atom , chromatography , mass , molecule , ionization , organic chemistry , medicinal chemistry , ring (chemistry) , enzyme , remote sensing , artificial intelligence , computer science , geology
Q1, a heptachloro component of unknown structure and origin, was recently identified as a major organochlorine contaminant in samples from Africa and the Antarctic. Gas chromatography in combination with low resolution mass spectrometry (LRMS) was applied to establish a molecular weight of m/z 384 including seven chlorine atoms. Three possible molecular formulae (C 11 H 7 Cl 7 , C 10 H 3 Cl 7 O, and C 9 H 3 Cl 7 N 2 ) were proposed which could not be distinguished by LRMS. In this presentation the molecular composition of Q1 was studied using gas chromatography in combination with high resolution electron impact ionization mass spectrometry. With the option of further heteroatoms (P, S, N, O, F, and Br), 17 molecular formulae were obtained for the molecular weight of 384 u. In the selected ion monitoring (SIM) mode, performed with a resolution of 16,000, highest response was found at 383.812 or C 9 H 3 Cl 7 N 2 . 11 fragment ions detected in the low resolution full scan mass spectrum of Q1 were also investigated in the high resolution SIM mode. In every case, the nitrogen‐variant showed highest abundance while the other 16 structural variants could be definitely excluded. These investigations revealed that the molecular formula of Q1 is C 9 H 3 Cl 7 N 2 . No stable component with this molecular formula has ever been reported in the literature, to our knowledge. Copyright © 1999 John Wiley & Sons, Ltd.