Data-Dependent Neutral Gain MS3: Toward Automated Identification of the N-Oxide Functional Group in Drug Metabolites

Journal of the American Society for Mass Spectrometry

Volumn 21, Issue 4, 2010, Pages 559-563

  Habicht, Steven C ^a   Vinueza, Nelson R ^a   Duan, Penggao ^a   Fu, Mingkun ^a   Kenttämaa, Hilkka I ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AUTOMATED IDENTIFICATION; AUTOMATED METHODS; COLLISION-ACTIVATED DISSOCIATIONS; COMMERCIAL SOFTWARE; DRUG METABOLITES; EXPERIMENTAL PARAMETERS; ION-MOLECULE REACTION; LIQUID CHROMATOGRAPHY/TANDEM MASS SPECTROMETRY; MASS SPECTRAL DATA; MIXTURE COMPONENTS; STRUCTURAL ELUCIDATION; TANDEM MASS SPECTROMETRY;

BIOMOLECULES; DISSOCIATION; EXPERIMENTS; IONS; MASS SPECTROMETRY; METABOLISM; METABOLITES; MOLECULES;

FUNCTIONAL GROUPS;

CLOZAPINE; CLOZAPINE N OXIDE; DRUG METABOLITE; LORATADINE; LORATADINE N OXIDE; OLANZAPINE; OLANZAPINE N OXIDE; UNCLASSIFIED DRUG;

ARTICLE; AUTOMATION; CHEMICAL ANALYSIS; CHEMICAL REACTION; COLLISIONALLY ACTIVATED DISSOCIATION; COMPUTER PROGRAM; DRUG STRUCTURE; LIQUID CHROMATOGRAPHY; TANDEM MASS SPECTROMETRY;

ALGORITHMS; CHROMATOGRAPHY, HIGH PRESSURE LIQUID; OXIDES; PATTERN RECOGNITION, AUTOMATED; PHARMACEUTICAL PREPARATIONS; SPECTROMETRY, MASS, ELECTROSPRAY IONIZATION;

EID: 77950340517     PISSN: 10440305     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jasms.2009.12.015     Document Type: Article

References (15)

1. Prakash C., Shaffer C.L., Nedderman A. Analytical Strategies for Identifying Drug Metabolites. Mass Spectrom. Rev. 2007, 26:340-369.
2. Clarke N.J., Rindgen D., Korfmacher W.A., Cox K.A. Systematic LC/MS Metabolite Identification in Drug Discovery. Anal. Chem. 2001, 73:430A-439A.
3. Ma S., Chowdhury S.K., Alton K.B. Application of Mass Spectrometry for Metabolite Identification. Curr. Drug Metab. 2006, 7:503-523.
4. 3 Neutral-Loss Scans using a Linear Ion Trap Mass Spectrometer. Proceedings of the 51st ASMS Conference on Mass Spectrometry and Allied Topics 2003, Montreal, Quebec.
5. Wenner B.R., Lynn B.C. Factors that Affect Ion Trap Data-Dependent MS/MS in Proteomics. J. Am. Soc. Mass Spectrom. 2004, 15:150-157.
6. Hopfgartner G., Husser C., Zell M. Rapid Screening and Characterization of Drug Metabolites Using a New Quadrupole-Linear Ion Trap Mass Spectrometer. J. Mass Spectrom. 2003, 38:138-150.
7. Xia Y.-Q., Miller J.D., Bakhtiar R., Franklin R.B., Liu D.Q. Use of a Quadrupole Linear Ion Trap Mass Spectrometer in Metabolite Identification and Bioanalysis. Rapid Commun. Mass Spectrom. 2003, 17:1137-1145.
8. Anari M.R., Sanchez R.I., Bakhtiar R., Franklin R.B., Baillie T.A. Integration of Knowledge-Based Metabolic Predictions with Liquid Chromatography Data-Dependent Tandem Mass Spectrometry for Drug Metabolism Studies: Application to Studies on the Biotransformation of Indinavir. Anal. Chem. 2004, 76:823-832.
9. Triolo A., Altamura M., Dimoulas T., Guidi A., Lecci A., Tramontana M. In Vivo Metabolite Detection and Identification in Drug Discovery Via LC-MS/MS with Data-Dependent Scanning and Postacquisition Data Mining. J. Mass Spectrom. 2005, 40:1572-1582.
10. Sun J., Yang M., Han J., Wang B., Ma X., Xu M., Liu P., Guo D. Profiling the Metabolic Difference of Seven Tanshinones Using High-Performance Liquid Chromatography/Multi-State Mass Spectrometry With Data-Dependent Acquisition. Rapid Commun. Mass Spectrom. 2007, 21:2211-2226.
11. Yan Z., Caldwell G.W., Maher N. Unbiased High-Throughput Screening of Reactive Metabolites on the Linear Ion Trap Mass Spectrometer Using Polarity Switch and Mass Tag Triggered Data-Dependent Acquisition. Anal. Chem. 2008, 80:6410-6422.
12. Habicht S.C., Duan P., Vinueza N.R., Kenttämaa H.I. Liquid Chromatography/Tandem Mass Spectrometry Utilizing Ion-Molecule Reactions and Collision-Activated Dissociation for the Identification of N-Oxide Drug Metabolites. J. Pharm. Biomed. Anal. 2010, 51:805-811.
13. Habicht S.C., Vinueza N.R., Archibold E.F., Duan P., Kenttämaa H.I. Identification of the Carboxylic Acid Functionality by Using Electrospray Ionization and Ion-Molecule Reactions in a Modified Linear Ion Trap Mass Spectrometer. Anal. Chem. 2008, 80:3416-3421.
14. Lopez L.L., Tiller P.R., Senko M.W., Schwartz J.C. Automated Strategies for Obtaining Standardized Collisionally Induced Dissociation Spectra on a Benchtop Ion Trap Mass Spectrometer. Rapid Commun. Mass Spectrom. 1999, 13:663-668.
15. Coon J.J., Syka J.E.P., Schwartz J.C., Patrie S.M., Kelleher N.L., Shabanowitz J., Hunt D.F. Ion Dissociation Methods for Sequence Analysis of Phosphopeptides by Mass Spectrometry. Proceedings of the 51st ASMS Conference on Mass Spectrometry and Allied Topics 2003, Montreal, Quebec.