Deconvolution of overlapping mass spectral peaks following ion-counting data acquisition

ABSTRACT We report the first resolution, identification, and characterization of nickel and vanadyl porphyrins simultaneously in weathered oil samples derived from natural seeps in Southern California. Atmospheric pressure photoionization (APPI) Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) provides ultrahigh resolving power (m/Δm50% > 1,000,000 at m/z 500) and sub-ppm mass error (<50 ppb) required to identify nickel porphyrin isotopes for unambiguous elemental composition assignment. We also report the first simultaneous identification and categorization of both vanadyl and nickel porphyrins in the same sample, without prior sample fractionation. More than 85,000 mass spectral peaks are resolved and identified in a single mass spectrum, and represent the most extensive molecular deconvolution of an organic mixture characterized to date.

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Molecular weight parity predicted from the parity values of mass spectral peaks

Organic Mass Spectrometry ◽

10.1002/oms.1210160207 ◽

1981 ◽

Vol 16 (2) ◽

pp. 82-84 ◽

Cited By ~ 2

Author(s):

In Ki Mun ◽

Rengachari Venkataraghavan ◽

Fred W. McLafferty

Keyword(s):

Molecular Weight ◽

Mass Spectral ◽

Spectral Peaks

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Asymmetrical features of mass spectral peaks produced by quadrupole mass filters

Rapid Communications in Mass Spectrometry ◽

10.1002/rcm.1017 ◽

2003 ◽

Vol 17 (10) ◽

pp. 1051-1055 ◽

Cited By ~ 15

Author(s):

John Raymond Gibson ◽

Stephen Taylor

Keyword(s):

Quadrupole Mass ◽

Mass Spectral ◽

Spectral Peaks ◽

Quadrupole Mass Filters

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Computer assignment of elemental compositions of mass spectral peaks from isotopic abundances

Analytical Chemistry ◽

10.1021/ac50020a023 ◽

1977 ◽

Vol 49 (12) ◽

pp. 1723-1726 ◽

Cited By ~ 18

Author(s):

In Ki. Mun ◽

Rengachari. Venkataraghavan ◽

Fred W. McLafferty

Keyword(s):

Mass Spectral ◽

Elemental Compositions ◽

Spectral Peaks ◽

Isotopic Abundances

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Donor-atom effects in the mass spectra of complexes of dipivaloylmethane and its monothio and dithio analogues

Australian Journal of Chemistry ◽

10.1071/ch9760257 ◽

1976 ◽

Vol 29 (2) ◽

pp. 257 ◽

Cited By ~ 5

Author(s):

CG Macdonald ◽

RL Martin ◽

AF Masters

Keyword(s):

Mass Spectra ◽

Mixed Ligand ◽

Donor Atom ◽

Mass Spectral ◽

Fragment Ions ◽

Nickel Compounds ◽

Spectral Peaks ◽

Electron Impact Mass ◽

Ligand Species ◽

Impact Mass

The progressive replacement by sulphur in the isostructural planar nickel compounds bis(2,2,6,6- tetramethylheptane-3,5-dionato)nickel(11) (1), bis(2,2,6,6-tetramethyl-5-thioxoheptan-3-onato)nickel(11) (2) and bis(2,2,6,6-tetramethylheptane-3,5-dithionato)nickel(11) (3) causes a change in their positive electron impact mass spectra from one dominated by metal-containing fragment ions (1) to one But 1 dominated by oxidized ligands (3). Comparisons are also made with the spectra of tris(monothio-dipivaloylmethanato)cobalt(111) and bis(1,l,1-trifluoro-4-thioxopentan-2-onato)nickel (11). Mass spectral peaks corresponding to mixed ligand species were observed when mixtures of (1) and (2) were vaporized in the mass spectrometer.

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Separation and Identification of Urinary Constituents by Use of Multiple-Analytical Techniques

Clinical Chemistry ◽

10.1093/clinchem/17.2.72 ◽

1971 ◽

Vol 17 (2) ◽

pp. 72-77 ◽

Cited By ~ 26

Author(s):

J E Mrochek ◽

W C Butts ◽

W T Rainey ◽

C A Burtis

Keyword(s):

High Pressure ◽

Human Urine ◽

Analytical Techniques ◽

Gradient Elution ◽

Anion Exchange Chromatography ◽

Exchange Chromatography ◽

Mass Spectral ◽

Spectral Peaks ◽

Methylene Unit ◽

Trimethylsilyl Derivatives

Abstract High-pressure anion-exchange chromatography with gradient elution has been used to resolve ultraviolet-absorbing constituents from normal and pathologic specimens of human urine. We have identified 50 of these constituents by using multiple-analytical techniques. Ultraviolet spectral maxima, gas chromatographic methylene unit (MU) retention values (for trimethylsilyl derivatives), and the major mass spectral peaks are reported for each of the identified compounds.

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