Comprehensive identification of active compounds in tablets by flow-injection data-dependent tandem mass spectrometry combined with library search

Pavlic, Marion; Schubert, Birthe; Libiseller, Kathrin; Oberacher, Herbert

doi:10.1016/j.forsciint.2009.12.019

Cited by 27 publications

(33 citation statements)

References 35 publications

(42 reference statements)

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“…The library was developed on QqTOF instrumentation (Qstar XL; AB Sciex) using ESI in positive and negative ion mode, with the detailed instrumental parameters utilized reported previously [57,58]. To date, the published version of the library contains 12,122 spectra of 1208 compounds.…”

Section: Comparison To a Standard Mass Spectral Reference Librarymentioning

confidence: 99%

“…Pertinent MS/MS spectral information (i.e., precursor ion m/z, fragment ion(s) m/z, relative ion intensities) was submitted for compound identification with the MSforID library search program [58,59]. The search algorithm determines the degree of similarity between a sample spectrum and library spectra, expressed as a 'relative average match probability' (ramp).…”

Section: Comparison To a Standard Mass Spectral Reference Librarymentioning

confidence: 99%

See 1 more Smart Citation

Analytical Validation of a Portable Mass Spectrometer Featuring Interchangeable, Ambient Ionization Sources for High Throughput Forensic Evidence Screening

Lawton

Traub

Fatigante

et al. 2016

J. Am. Soc. Mass Spectrom.

Self Cite

103

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Abstract. Forensic evidentiary backlogs are indicative of the growing need for costeffective, high-throughput instrumental methods. One such emerging technology that shows high promise in meeting this demand while also allowing on-site forensic investigation is portable mass spectrometric (MS) instrumentation, particularly that which enables the coupling to ambient ionization techniques. While the benefits of rapid, on-site screening of contraband can be anticipated, the inherent legal implications of field-collected data necessitates that the analytical performance of technology employed be commensurate with accepted techniques. To this end, comprehensive analytical validation studies are required before broad incorporation by forensic practitioners can be considered, and are the focus of this work. Pertinent performance characteristics such as throughput, selectivity, accuracy/precision, method robustness, and ruggedness have been investigated. Reliability in the form of false positive/negative response rates is also assessed, examining the effect of variables such as user training and experience level. To provide flexibility toward broad chemical evidence analysis, a suite of rapidly-interchangeable ion sources has been developed and characterized through the analysis of common illicit chemicals and emerging threats like substituted phenethylamines.

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Section: Comparison To a Standard Mass Spectral Reference Librarymentioning

confidence: 99%

Section: Comparison To a Standard Mass Spectral Reference Librarymentioning

confidence: 99%

Analytical Validation of a Portable Mass Spectrometer Featuring Interchangeable, Ambient Ionization Sources for High Throughput Forensic Evidence Screening

Lawton

Traub

Fatigante

et al. 2016

J. Am. Soc. Mass Spectrom.

Self Cite

103

View full text Add to dashboard Cite

show abstract

“…In addition to the deliberate intake of different types of drugs by the users, inadvertent consumption of multiple substances often occurs, as large number of other chemicals are regularly found in ecstasy party pills (Pavlic et al 2010;Morefield et al 2011), including lysergic acid diethylamide (LSD), dextroamphetamine (d-AMP), methamphetamine (METH), ketamine, mephedrone, cocaine and even the highly toxic 4-methylthioamphetamine (4-MTA), which has been linked to several fatalities (Elliott 2000;De Letter et al 2001). In fact, polydrug abuse is one of the most pertinent confounding factors in predicting MDMA toxicity, since the combination with other chemicals can exacerbate the severity or widen the range of the toxic effects of this drug, resulting in potentially lethal intoxications (De Letter et al 2006;Verschraagen et al 2007).…”

Section: Introductionmentioning

confidence: 99%

The risky cocktail: what combination effects can we expect between ecstasy and other amphetamines?

2012

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The recreational and illicit use of amphetaminic designer compounds, specially 3,4-methylenedioxymethamphetamine (MDMA; Ecstasy), is of concern worldwide. Such psychostimulating drugs are frequently present as complex mixtures in 'rave' pills, making concomitant polysubstance use a common trend. However, the understanding of possible combination effects with these substances is still scarce. The present study was aimed at predicting the cytotoxic effects of mixtures of four amphetaminic derivatives: MDMA, methamphetamine, 4-methylthioamphetamine and d-amphetamine in a human hepatoma cell line. Concentration-response curves for all single-mixture components were recorded by the MTT assay. Data obtained for individual agents were then used to compute the additivity expectations for mixtures of definite composition, using the pharmacological models of concentration addition (CA) and independent action. By comparing the predicted calculations with the experimentally observed effects, we concluded that CA accurately predicts the combination of amphetamines, which act together to generate additive effects over a large range of concentrations. Notably, we observed substantial mixture effects even when each drug was present at low concentrations, which individually produced unnoticeable effects. Nonetheless, for all tested mixtures, a small deviation from additivity was observed towards higher concentrations, particularly at high effect levels. A possible metabolic interaction, which could explain such deviation, was investigated, and it was observed that at higher mixture concentrations increased MDMA metabolism could be contributing to divergences from additivity. In conclusion, the present work clearly demonstrates that potentially harmful interactions among amphetaminic drugs are expected when these drugs are taken concomitantly.

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“…Consequently mass spectral matching fails if the signal intensity is a criterion, but it is successful if only the fragment pattern is considered. Several studies have shown the reproducibility and transferability of tandem mass spectra for use with multiple instrument types [31,[70][71][72] and that instrument-independent tandem mass spectra can be obtained by application of multiple collision energies for fragmentation [73][74][75]. In 80 % of all cases, the mass spectrum of an unknown compound could be assigned to a structure if it was compared with two or more reference mass spectra recorded with different instruments or with different collision energies.…”

Section: Lc-hrms Libraries and Databases For Organic Water Pollutantsmentioning

confidence: 99%

“…METLIN [73,76,77] is a metabolite database currently containing 29,500 accurate tandem mass spectra from 5,327 metabolites. The tandem mass spectra are recorded with one type of Q-TOF instrument in the positive and negative ESI modes using four different collision energies (0, 10, 20, and 40 eV).…”

Section: Lc-hrms Libraries and Databases For Organic Water Pollutantsmentioning

confidence: 99%

Is nontarget screening of emerging contaminants by LC-HRMS successful? A plea for compound libraries and computer tools

2012

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Comprehensive identification of active compounds in tablets by flow-injection data-dependent tandem mass spectrometry combined with library search

Cited by 27 publications

References 35 publications

Analytical Validation of a Portable Mass Spectrometer Featuring Interchangeable, Ambient Ionization Sources for High Throughput Forensic Evidence Screening

Analytical Validation of a Portable Mass Spectrometer Featuring Interchangeable, Ambient Ionization Sources for High Throughput Forensic Evidence Screening

The risky cocktail: what combination effects can we expect between ecstasy and other amphetamines?

Is nontarget screening of emerging contaminants by LC-HRMS successful? A plea for compound libraries and computer tools

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