Determination of sulfadimethoxine in the liver and kidneys of swine and cattle by gas chromatography-chemical ionization mass spectrometry and stable isotope dilution

Garland, William A.; Miwa, B.J.; Weiss, George B.; Chen, Gloria; Saperstein, Robert A.; MacDonald, Alexander

doi:10.1021/ac50056a017

Cited by 29 publications

(12 citation statements)

References 7 publications

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“…Approximately 150 spectra of different libraries of compounds were studied. The following groups of molecules were investigated: sulfonamides,20–36 benzimidazoles,37–48 carnitines,49–54 amphetamines,55–60 amino acids,61–80 and purines 81–83. It was observed that each of the above groups produced specific fragment ions and neutral mass losses, depending on the functional groups present in the molecules.…”

Section: Resultsmentioning

confidence: 99%

Approaches towards the automated interpretation and prediction of electrospray tandem mass spectra of non‐peptidic combinatorial compounds

Klagkou

Pullen

Harrison

et al. 2003

Rapid Comm Mass Spectrometry

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Combinatorial chemistry is widely used within the pharmaceutical industry as a means of rapid identification of potential drugs. With the growth of combinatorial libraries, mass spectrometry (MS) became the key analytical technique because of its speed of analysis, sensitivity, accuracy and ability to be coupled with other analytical techniques. In the majority of cases, electrospray mass spectrometry (ES-MS) has become the default ionisation technique. However, due to the absence of fragment ions in the resulting spectra, tandem mass spectrometry (MS/MS) is required to provide structural information for the identification of an unknown analyte. This work discusses the first steps of an investigation into the fragmentation pathways taking place in electrospray tandem mass spectrometry. The ultimate goal for this project is to set general fragmentation rules for non-peptidic, pharmaceutical, combinatorial compounds. As an aid, an artificial intelligence (AI) software package is used to facilitate interpretation of the spectra. This initial study has focused on determining the fragmentation rules for some classes of compound types that fit the remit as outlined above. Based on studies carried out on several combinatorial libraries of these compounds, it was established that different classes of drug molecules follow unique fragmentation pathways. In addition to these general observations, the specific ionisation processes and the fragmentation pathways involved in the electrospray mass spectra of these systems were explored. The ultimate goal will be to incorporate our findings into the computer program and allow identification of an unknown, non-peptidic compound following insertion of its ES-MS/MS spectrum into the AI package. The work herein demonstrates the potential benefit of such an approach in addressing the issue of high-throughput, automated MS/MS data interpretation.

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Section: Resultsmentioning

confidence: 99%

Approaches towards the automated interpretation and prediction of electrospray tandem mass spectra of non‐peptidic combinatorial compounds

Klagkou

Pullen

Harrison

et al. 2003

Rapid Comm Mass Spectrometry

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“…Many such methods are currently reported in literature for the detection and quantitation of sulphonamides in various matrices 12–22. In most cases, mass spectrometry (MS) plays the key role.…”

mentioning

confidence: 99%

Fragmentation pathways of sulphonamides under electrospray tandem mass spectrometric conditions

Klagkou

Pullen

Harrison³

et al. 2003

Rapid Comm Mass Spectrometry

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Sulphonamides are antibacterial compounds used extensively in farming and veterinary practice. Residues are commonly found in meat and milk. The growing concern about antibiotic resistance of bacteria led to a lowering of the legal concentration limits of sulphonamides in food. A range of analytical methods, employing tandem mass spectrometry (MS/MS) and selected reaction monitoring (SRM), have been developed to allow screening at the limit of detection (LOD) levels. Interest was drawn to the fragment ions produced by the sulphonamides, some involving complex rearrangements that have not previously been looked at. Here we report an investigation into the fragmentation pattern of sulphonamides under electrospray (ES) MS/MS conditions using ion trap and Fourier transform ion cyclotron resonance (FTICR) mass spectrometers. Structures are proposed for the main fragment ions observed for a range of sulphonamides, the effects of the functional groups in the dissociation pathway of the compounds are investigated, and the mechanisms leading to the main fragment ions are explored.

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“…The mass spectral behavior of sulfonamides under EI [9] and CI [10][11][12][13] with tandem mass spectrometry (MS/MS) is well documented. MS/MS with ionspray [14,15], electrospray [16,17] and thermospray [18,19] ionization has also been used for the identification of several sulfonamide compounds.…”

Section: Introductionmentioning

confidence: 99%

Liquid Secondary Ion Mass Spectrometry and Collision-induced Dissociation Mass Spectrometry of Sulfonamide Derivatives of meso-Tetraphenylporphyrin

Domingues

Santana-Marques

Ferrrer-Correia

et al. 1999

J. Porphyrins Phthalocyanines

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Liquid secondary ion mass spectrometry (LSIMS) and collision-induced dissociation (CID) were used for the characterization of sulfonamide derivatives of meso-tetraphenylporphyrin (TPP). The spectra obtained using LSIMS show abundant molecular ions and fragment ions from losses of the sulfonamide moieties. The main fragmentation observed in the LSI mass spectra and in the CID spectra of the protonated or cationized molecules involves the loss of one sulfonamide group. In addition, in the CID spectra of these compounds the fragment ions formed by the elimination of two, three and/or four sulfonamide groups are also observed. The CID spectra of the protonated or cationized molecules of these derivatives do not display the ions formed by the cleavage of the S - N bond which have been reported for other sulfonamide compounds. The LSI mass spectra and CID spectra of sulfonamide derivatives of meso-tetraphenylporphyrin provide an easy and reliable means of identification of the number and nature of sulfonamide groups in the porphyrinic ring.

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Determination of sulfadimethoxine in the liver and kidneys of swine and cattle by gas chromatography-chemical ionization mass spectrometry and stable isotope dilution

Cited by 29 publications

References 7 publications

Approaches towards the automated interpretation and prediction of electrospray tandem mass spectra of non‐peptidic combinatorial compounds

Approaches towards the automated interpretation and prediction of electrospray tandem mass spectra of non‐peptidic combinatorial compounds

Fragmentation pathways of sulphonamides under electrospray tandem mass spectrometric conditions

Liquid Secondary Ion Mass Spectrometry and Collision-induced Dissociation Mass Spectrometry of Sulfonamide Derivatives of meso-Tetraphenylporphyrin

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