A mass spectral library based on chemical ionization and collision-induced dissociation

Kienhuis, Paul G.M.; Geerdink, R.B.

doi:10.1016/s0021-9673(02)01226-8

Cited by 28 publications

(27 citation statements)

References 16 publications

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“…Reproducibility from lab to lab and instrument to instrument is still an unsolved problem, which is currently investigated [17][18][19][20]. Furthermore, search algorithms can still be optimised by mass spectrometry software manufacturers.…”

Section: Resultsmentioning

confidence: 99%

Electrospray-ionization MS/MS library of drugs as database for method development and drug identification

Dresen

Kempf

Weinmann

2006

Forensic Science International

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Section: Resultsmentioning

confidence: 99%

Electrospray-ionization MS/MS library of drugs as database for method development and drug identification

Dresen

Kempf

Weinmann

2006

Forensic Science International

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“…However, the ideas presented are quite general, and can be easily extended to more complex molecules and to different applications [25][26][27][28]. It should be noted that there are alternative methods for the determination of isotopic substitutions.…”

Section: Discussionmentioning

confidence: 99%

“…It is known that the cracking patterns in CID-MS are highly dependent on the conditions used, especially in terms of the estimation of the relative intensities [27]. Nevertheless, it was shown above that at least the general features of those patterns can be predicted by using only a handful of parameters.…”

Section: Discussionmentioning

confidence: 99%

Regiospecificity in deuterium labeling determined by mass spectrometry

Loaiza

Zaera

2004

J. Am. Soc. Mass Spectrom.

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Several mass spectrometry methods were explored to determine the regiospecificity of deuterium substitutions in hydrocarbon mixtures. The case investigated in this work was that of ethane mixtures obtained by catalytic H™D exchange between either C 2 H 6 and D 2 or C 2 D 6 and H 2 over platinum surfaces. A total of ten isotopologs are possible, and were indeed detected in all cases. Deconvolution of low-resolution mass spectra was found sufficient to determine the composition of the gas mixtures in terms of the total number of deuterium substitutions, but not to identify symmetric versus asymmetric substitutions in the C 2 D 2 H 4 , C 2 D 3 H 3 , and C 2 D 4 H 2 products. High-resolution mass spectrometry allowed the separation of the intensities due to C 2 X 4 ϩ fragments from those from molecular C 2 X 6 ϩ signals (X ϭ H or D), and with that for a more accurate determination of the composition of the mixtures. Relative probabilities were determined for the symmetric versus asymmetric removal of X 2 from C 2 X 6 ϩ ions and for isotope scrambling in the mass spectrometer, and with that information fairly good cracking patterns were then calculated for the C 2 X 4 ϩ fragments produced by each individual pure C 2 X 6 isotopologue. However, total deconvolution of all ten components in the ethane mixtures obtained by H™D exchange catalysis was beyond the experimental accuracy of the measurements. Tandem mass spectrometry/collision-induced decomposition mass spectrometry (MS/CID-MS) proved more useful for this task. In particular, it was possible to determine the proportion of symmetric versus asymmetric double H™D exchange in samples for which the total ethane-d 2 (in the case of C 2 H 6 ϩ D 2 ) or ethane-d 4 (with C 2 D 6 ϩ H 2 ) amounted to only ϳ3% on the ethane mix. A comparison with other analytical methods, NMR in particular, is provided. (J Am Soc Mass Spectrom 2004, 15, 1366 -1373

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“…Another more promising approach predominantly uses only the m/z values of the fragments rather than abundances. In this way, a universal library can be created, which can be used in compound identification to cut down the number of possible matches in a library search on the basis of m/z values [143]. More data have yet to be compiled in such a library format to show its usefulness and versatility.…”

Section: Mass Spectral Librariesmentioning

confidence: 99%

LC-MS analysis in the aquatic environment and in water treatment ? a critical review

Zwiener

Frimmel

2004

Analytical and Bioanalytical Chemistry

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LC-MS has become an invaluable technique for trace analysis of polar compounds in aqueous samples of the environment and in water treatment. LC-MS is of particular importance due to the impetus it has provided for research into the occurrence and fate of polar contaminants, and of their even more polar transformation products. Mass spectrometric detection and identification is most widely used in combination with sample preconcentration, chromatographic separation and atmospheric pressure ionization (API). The focus of the first part of this review is directed particularly toward instruments and method development with respect to their applications for detecting emerging contaminants, microorganisms and humic substances (HS). The current status and future perspectives of 1) mass analyzers, 2) ionization techniques to interface liquid chromatography (LC) with mass spectrometry (MS), 3) methods for preconcentration and separation with respect to their application for water analysis are discussed and examples of applications are given. Quadrupole and ion trap mass analyzers with electrospray ionization (ESI) and atmospheric pressure chemical ionization (APCI) are already applied in routine analysis. Time-of-flight (TOF) mass spectrometers are of particular interest for accurate mass measurements for identification of unknowns. For non-polar compounds, different ionization approaches have been described, such as atmospheric pressure photoionization (APPI), electrochemistry with ESI, or electron capture ionization with APCI. In sample preconcentration and separation, solid phase extraction (SPE) with different non-selective sorbent materials and HPLC on reversed-phase materials (RP-HPLC) play the dominant role. In addition, various on-line and miniaturized approaches for sample extraction and sample introduction into the MS have been used. Ion chromatography (IC), size-exclusion chromatography (SEC), and capillary electrophoresis (CE) are alternative separation techniques. Furthermore, the issues of compound identification, matrix effects on quantitation, development of mass spectral libraries and the topic of connecting analysis and toxicity bioassays are addressed.

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A mass spectral library based on chemical ionization and collision-induced dissociation

Cited by 28 publications

References 16 publications

Electrospray-ionization MS/MS library of drugs as database for method development and drug identification

Electrospray-ionization MS/MS library of drugs as database for method development and drug identification

Regiospecificity in deuterium labeling determined by mass spectrometry

LC-MS analysis in the aquatic environment and in water treatment ? a critical review

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