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

Forensic Science International

Volumn 197, Issue 1-3, 2010, Pages 40-47

  Pavlic, Marion ^a   Schubert, Birthe ^a   Libiseller, Kathrin ^a   Oberacher, Herbert ^a  

^a INNSBRUCK MEDICAL UNIVERSITY   (Austria)

Author keywords

Electrospray ionization; Flow injection; General unknown screening; Mass spectral library; Mass spectrometry; Tandem mass spectrometry

Indexed keywords

(3 CHLOROPHENYL)PIPERAZINE; 3,4 METHYLENEDIOXYMETHAMPHETAMINE; ACETYLSALICYLIC ACID; AMPHETAMINE; CAFFEINE; DICLOFENAC; DIHYDROCODEINE; DIPHENHYDRAMINE; IBUPROFEN; KETOROLAC; MORPHINE; ORPHENADRINE; OXPRENOLOL; PEMOLINE; PHENOBARBITAL; SALICYLIC ACID; SILDENAFIL; TRAMADOL; VALPROIC ACID;

ARTICLE; AUTOPSY; DATA BASE; DRUG IDENTIFICATION; FLOW INJECTION ANALYSIS; FORENSIC TOXICOLOGY; HUMAN; MASS FRAGMENTOGRAPHY; PRIORITY JOURNAL; TABLET FORMULATION; TANDEM MASS SPECTROMETRY;

EID: 77950299008     PISSN: 03790738     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.forsciint.2009.12.019     Document Type: Article

References (35)

1. de Zeeuw R.A. Substance identification: the weak link in analytical toxicology. J. Chromatogr. B 2004, 811:3.
2. Milman B.L. Identification of chemical compounds: modern qualitative analysis. Trends Anal. Chem. 2005, 24:493.
3. Maurer H.H. Position of chromatographic techniques in screening for detection of drugs or poisons in clinical and forensic toxicology and/or doping control. Clin. Chem. Lab. Med. 2004, 42:1310.
4. Bogusz M.J. Liquid chromatography-mass spectrometry as a routine method in forensic sciences: a proof of maturity. J. Chromatogr. B 2000, 748:3.
5. Marquet P. Is LC-MS suitable for a comprehensive screening of drugs and poisons in clinical toxicology?. Ther. Drug. Monit. 2002, 24:125.
6. Gergov M., Ojanpera I., Vuori E. Simultaneous screening for 238 drugs in blood by liquid chromatography-ion spray tandem mass spectrometry with multiple-reaction monitoring. J. Chromatogr. B 2003, 795:41.
7. Mueller C.A., Weinmann W., Dresen S., Schreiber A., Gergov M. Development of a multi-target screening analysis for 301 drugs using a QTrap liquid chromatography/tandem mass spectrometry system and automated library searching. Rapid Commun. Mass Spectrom. 2005, 19:1332.
8. Hopfgartner G., Vilbois F. The impact of accurate mass measurements using quadrupole/time-of-flight mass spectrometry on the characterisation and screening of drug metabolites. Analusis 2000, 28:906.
9. Nielen M.W.F., Vissers J.P.C., Fuchs R.E.M., Van Velde J.W., Lommen A. Screening for anabolic steroids and related compounds in illegal cocktails by liquid chromatography/time-of-flight mass spectrometry and liquid chromatography/quadrupole time-of-flight tandem mass spectrometry with accurate mass measurement. Rapid Commun. Mass Spectrom. 2001, 15:1577.
10. Gergov M., Boucher B., Ojanpera I., Vuori E. Toxicological screening of urine for drugs by liquid chromatography/time-of-flight mass spectrometry with automated target library search based on elemental formulas. Rapid Commun. Mass Spectrom. 2001, 15:521.
11. Pelander A., Ojanpera I., Laks S., Rasanen I., Vuori E. Toxicological screening with formula-based metabolite identification by liquid chromatography/time-of-flight mass spectrometry. Anal. Chem. 2003, 75:5710.
12. Laks S., Pelander A., Vuori E., Ali-Tolppa E., Sippola E., Ojanpera I. Analysis of street drugs in seized material without primary reference standards. Anal. Chem. 2004, 76:7375.
13. Josephs J.L. Characterization of over-the-counter cough/cold medications by liquid chromatography/electrospray mass spectrometry. Rapid Commun. Mass Spectrom. 1995, 9:1270.
14. Weinmann W., Wiedemann A., Eppinger B., Renz M., Svoboda M. Screening for drugs in serum by electrospray ionization/collision-induced dissociation and library searching. J. Am. Soc. Mass Spectrom. 1999, 10:1028.
15. Schreiber A., Efer J., Engewald W. Application of spectral libraries for high-performance liquid chromatography-atmospheric pressure ionisation mass spectrometry to the analysis of pesticide and explosive residues in environmental samples. J. Chromatogr. A 2000, 869:411.
16. Decaestecker T.N., Vande Casteele S.R., Wallemacq P.E., Van Peteghem C.H., Defore D.L., Van Bocxlaer J.F. Information-dependent acquisition-mediated LC-MS/MS screening procedure with semiquantitative potential. Anal. Chem. 2004, 76:6365.
17. Bogusz M.J., Maier R.D., Kruger K.D., Webb K.S., Romeril J., Miller M.L. Poor reproducibility of in-source collisional atmospheric pressure ionization mass spectra of toxicologically relevant drugs. J. Chromatogr. A 1999, 844:409.
18. Bristow A.W., Webb K.S., Lubben A.T., Halket J. Reproducible product-ion tandem mass spectra on various liquid chromatography/mass spectrometry instruments for the development of spectral libraries. Rapid Commun. Mass Spectrom. 2004, 18:1447.
19. Jansen R., Lachatre G., Marquet P. LC-MS/MS systematic toxicological analysis: comparison of MS/MS spectra obtained with different instruments and settings. Clin. Biochem. 2005, 38:362.
20. Milman B.L. Towards a full reference library of MS(n) spectra. Testing of a library containing 3126 MS2 spectra of 1743 compounds. Rapid Commun. Mass Spectrom. 2005, 19:2833.
21. Pavlic M., Libiseller K., Oberacher H. Combined use of ESI-QqTOF-MS and ESI-QqTOF-MS/MS with mass-spectral library search for qualitative analysis of drugs. Anal. Bioanal. Chem. 2006, 386:69.
22. Oberacher H., Pavlic M., Libiseller K., Schubert B., Sulyok M., Schuhmacher R., Csaszar E., Kofeler H.C. On the inter-instrument and inter-laboratory transferability of a tandem mass spectral reference library: 1. Results of an Austrian multicenter study. J. Mass Spectrom. 2009, 44:485.
23. Oberacher H., Pavlic M., Libiseller K., Schubert B., Sulyok M., Schuhmacher R., Csaszar E., Kofeler H.C. On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 2. Optimization and characterization of the search algorithm. J. Mass Spectrom. 2009, 44:494.
24. Chan K.L., Hammond S.V., Kazarian S.G. Applications of attenuated total reflection infrared spectroscopic imaging to pharmaceutical formulations. Anal. Chem. 2003, 75:2140.
25. Schneider R.C., Kovar K.A. Analysis of ecstasy tablets: comparison of reflectance and transmittance near infrared spectroscopy. Forensic Sci. Int. 2003, 134:187.
26. Macleod N.A., Matousek P. Emerging non-invasive Raman methods in process control and forensic applications. Pharm. Res. 2008, 25:2205.
27. Lawrence A.H. Ion mobility spectrometry/mass spectrometry of some prescription and illicit drugs. Anal. Chem. 1986, 58:1269.
28. Wu C., Siems W.F., Hill H.H. Secondary electrospray ionization ion mobility spectrometry/mass spectrometry of illicit drugs. Anal. Chem. 2000, 72:396.
29. Keller T., Keller A., Tutsch-Bauer E., Monticelli F. Application of ion mobility spectrometry in cases of forensic interest. Forensic Sci. Int. 2006, 161:130.
30. Venter A., Nefliu M., Cooks R.G. Ambient desorption ionization mass spectrometry. Trends Anal. Chem. 2008, 27:284.
31. Takats Z., Wiseman J.M., Cooks R.G. Ambient mass spectrometry using desorption electrospray ionization (DESI): instrumentation, mechanisms and applications in forensics, chemistry, and biology. J. Mass Spectrom. 2005, 40:1261.
32. Williams J.P., Scrivens J.H. Rapid accurate mass desorption electrospray ionisation tandem mass spectrometry of pharmaceutical samples. Rapid Commun. Mass Spectrom. 2005, 19:3643.
33. Leuthold L.A., Mandscheff J.F., Fathi M., Giroud C., Augsburger M., Varesio E., Hopfgartner G. Desorption electrospray ionization mass spectrometry: direct toxicological screening and analysis of illicit Ecstasy tablets. Rapid Commun. Mass Spectrom. 2006, 20:103.
34. Fernandez F.M., Cody R.B., Green M.D., Hampton C.Y., McGready R., Sengaloundeth S., White N.J., Newton P.N. Characterization of solid counterfeit drug samples by desorption electrospray ionization and direct-analysis-in-real-time coupled to time-of-flight mass spectrometry. ChemMedChem 2006, 1:702.
35. Fang A.S., Miao X., Tidswell P.W., Towle M.H., Goetzinger W.K., Kyranos J.N. Mass spectrometry analysis of new chemical entities for pharmaceutical discovery. Mass Spectrom. Rev. 2008, 27:20.