Ultrahigh Mass Resolution and Accurate Mass Measurements as a Tool To Characterize Oligomers in Secondary Organic Aerosols

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Author(s) Reinhardt, Alain, Emmenegger, Christian, Gerrits, Bertran, Panse, Christian, Dommen, Josef, Baltensperger, Urs, Zenobi, Renato, Kalberer, Markus
Publication Type Journal Items, Publication Status: Published
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Title Ultrahigh Mass Resolution and Accurate Mass Measurements as a Tool To Characterize Oligomers in Secondary Organic Aerosols
Author(s) Reinhardt, Alain
Emmenegger, Christian
Gerrits, Bertran
Panse, Christian
Dommen, Josef
Baltensperger, Urs
Zenobi, Renato
Kalberer, Markus
Journal or Series Title Analytical chemistry
Volume Number 79
Issue Number 11
Start Page 4074
End Page 4082
ISSN 0003-2700
Publisher American Chemical Society
Publication Place Washington, D.C
Publication Date 2007-00-00
Abstract Organic aerosols are a major fraction, often more than 50%, of the total atmospheric aerosol mass. The chemical composition of the total organic aerosol mass is poorly understood, although hundreds of compounds have been identified in the literature. High molecular weight compounds have recently gained much attention because this class of compounds potentially represents a major fraction of the unexplained organic aerosol mass. Here we analyze secondary organic aerosols, generated in a smog chamber from α-pinene ozonolysis with ultra-high-resolution Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). About 450 compounds are detected in the mass range of m/z 200-700. The mass spectrum is clearly divided into a low molecular weight range (monomer) and a high molecular weight range, where dimers and trimers are distinguishable. Using the Kendrick mass analysis, the elemental composition of about 60% of all peaks could be determined throughout the whole mass range. Most compounds have high O:C ratios between 0.4 and 0.6. Small compounds (i.e., monomers) have a higher maximum O:C ratio than dimers and trimers, suggesting that condensation reactions with, for example, the loss of water are important in the oligomer formation process. A program developed in-house was used to determine exact mass differences between peaks in the monomer, dimer, and trimer mass range to identify potential monomer building blocks, which form the co-oligomers observed in the mass spectrum. A majority of the peaks measured in the low mass region of the spectrum (m/z < 300) is also found in the calculated results. For the first time the elemental composition of the majority of peaks over a wide mass range was determined using advanced data analysis methods for the analysis of ultra-high-resolution MS data. Possible oligomer formation mechanisms in secondary organic aerosols were investigated.
DOI 10.1021/ac062425v
Additional Notes Received for review 22 December 2006, Accepted 2 March 2007, Published online 4 June 2007
Document Type Article
Publication Status Published
Language English
Assigned Organisational Unit(s) 02207
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NEBIS System Number 000005465
Source Database ID PP-34142
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  author = "Reinhardt, Alain and Emmenegger, Christian and Gerrits, Bertran and Panse, Christian and Dommen, Josef and Baltensperger, Urs and Zenobi, Renato and Kalberer, Markus",
  title = "{U}ltrahigh {M}ass {R}esolution and {A}ccurate {M}ass {M}easurements as a {T}ool {T}o {C}haracterize {O}ligomers in {S}econdary {O}rganic {A}erosols",
  journal = "Analytical chemistry",
  year = 2007,
  volume = "79",
  number = "11",
  pages = "4074--4082",

E-Citations record created: Thu, 01 Apr 2010, 18:34:44 CET