title: Development of a GC/Quadrupole-Orbitrap mass spectrometer, part I: design and characterization.
abstract: Identification of unknown compounds is of critical importance in GC/MS applications (metabolomics, environmental toxin identification, sports doping, petroleomics, and biofuel analysis, among many others) and remains a technological challenge. Derivation of elemental composition is the first step to determining the identity of an unknown compound by MS, for which high accuracy mass and isotopomer distribution measurements are critical. Here, we report on the development of a dedicated, applications-grade GC/MS employing an Orbitrap mass analyzer, the GC/Quadrupole-Orbitrap. Built from the basis of the benchtop Orbitrap LC/MS, the GC/Quadrupole-Orbitrap maintains the performance characteristics of the Orbitrap, enables quadrupole-based isolation for sensitive analyte detection, and includes numerous analysis modalities to facilitate structural elucidation. We detail the design and construction of the instrument, discuss its key figures-of-merit, and demonstrate its performance for the characterization of unknown compounds and environmental toxins.
authors.affiliation: Departments of Chemistry, ‡Biomolecular Chemistry, and §Bacteriology, University of Wisconsin-Madison , Madison, Wisconsin 53706, United States.
authors.forename: Amelia C
authors.initials: AC
authors.lastname: Peterson
authors.forename: Jan-Peter
authors.initials: JP
authors.lastname: Hauschild
authors.forename: Scott T
authors.initials: ST
authors.lastname: Quarmby
authors.forename: Dirk
authors.initials: D
authors.lastname: Krumwiede
authors.forename: Oliver
authors.initials: O
authors.lastname: Lange
authors.forename: Rachelle A S
authors.initials: RA
authors.lastname: Lemke
authors.forename: Florian
authors.initials: F
authors.lastname: Grosse-Coosmann
authors.forename: Stevan
authors.initials: S
authors.lastname: Horning
authors.forename: Timothy J
authors.initials: TJ
authors.lastname: Donohue
authors.forename: Michael S
authors.initials: MS
authors.lastname: Westphall
authors.forename: Joshua J
authors.initials: JJ
authors.lastname: Coon
authors.forename: Jens
authors.initials: J
authors.lastname: Griep-Raming
mesh_terms: D004867:Equipment Design; D013058:Mass Spectrometry / Q000295:instrumentation*