In vivo drug metabolite identification in preclinical ADME studies by means of UPLC/TWIMS/high resolution-QTOF MS^E and control comparison: cost and benefit of vehicle-dosed control samples

References

• Bateman KP, Castro-Perez J, Wrona M, et al. (2007). MSE with mass defect filtering for in vitro and in vivo metabolite identification. Rapid Commun Mass Spectrom 21:1485–96
   PubMed Web of Science ®Google Scholar
• Blech S, Laux R. (2013). Resolving the microcosmos of complex samples: UPLC/travelling wave ion mobility separation high resolution mass spectrometry for the analysis of in vivo drug metabolism studies. Int J Ion Mobil Spec 16:5–17
   Google Scholar
• Brown J, Giles K, Green M, et al. (2009). A high performance, folded geometry oa-TOF mass analyser incorporating novel ADC based detection. In: American Society for Mass Spectrometry, ed. 57th ASMS conference on mass spectrometry and allied topics. Philadelphia (PA): American Society for Mass Spectrometry
   Google Scholar
• Burden N, Chapman K, Sewell F, Robinson V. (2015). Pioneering better science through the 3Rs: an introduction to the national centre for the replacement, refinement, and reduction of animals in research (NC3Rs). J Am Assoc Lab Anim Sci 54:198–208
   PubMed Web of Science ®Google Scholar
• Bylesjö M, Rantalainen M, Cloarec O, et al. (2006). OPLS discriminant analysis: combining the strengths of PLS-DA and SIMCA classification. J Chemom 20:341–51
   Web of Science ®Google Scholar
• Dole M, Mack LL, Hines RL. (1968). Molecular beams of macroions. J Chem Phys 49:2240–9
   Web of Science ®Google Scholar
• Fenn JB, Mann M, Meng CK, et al. (1989). Electrospray ionization for mass spectrometry of large biomolecules. Science 246:64–71
   PubMed Web of Science ®Google Scholar
• Goshawk J, Eatough D, Wood M. (2015). Componentization following 3D-peak detection in UNIFI scientific information system. Waters White Paper
   Google Scholar
• Griffin JP, Posner J, Barker GR, eds. (2009). The textbook of pharmaceutical medicine. Hoboken (NJ): Wiley-Blackwell
   Google Scholar
• Guilhaus M, Selby D, Mlynski V. (2000). Orthogonal acceleration time-of-flight mass spectrometry. Mass Spectrom Rev 19:65–107
   PubMed Web of Science ®Google Scholar
• Hewitt D, Alvarez M, Robinson K, et al. (2011). Mixed-mode and reversed-phase liquid chromatography–tandem mass spectrometry methodologies to study composition and base hydrolysis of polysorbate 20 and 80. J Chromatogr A 1218:2138–45
   PubMed Web of Science ®Google Scholar
• Huang Y. (2009). Massive accomplishment. Drug Discovery Dev 12:29–31
   Google Scholar
• Jolliffe IT. (2002). Principal component analysis. New York: Springer
   Google Scholar
• Kantharaj E, Tuytelaars A, Proost PE, et al. (2003). Simultaneous measurement of drug metabolic stability and identification of metabolites using ion-trap mass spectrometry. Rapid Commun Mass Spectrom 17:2661–8
   PubMed Web of Science ®Google Scholar
• Kebarle P, Verkerk UH. (2009). Electrospray: from ions in solution to ions in the gas phase, what we know now. Mass Spectrom Rev 28:898–917
   PubMed Web of Science ®Google Scholar
• Lim HK, Chen J, Sensenhauser C, et al. (2007). Metabolite identification by data-dependent accurate mass spectrometric analysis at resolving power of 60,000 in external calibration mode using an LTQ/Orbitrap. Rapid Commun Mass Spectrom 21:1821–32
   PubMed Web of Science ®Google Scholar
• Ma S, Chowdhury SK. (2013). Data acquisition and data mining techniques for metabolite identification using LC coupled to high-resolution MS. Bioanalysis 5:1285–97
   PubMed Web of Science ®Google Scholar
• Makarov A. (2000). Electrostatic axially harmonic orbital trapping: a high-performance technique of mass analysis. Anal Chem 72:1156–62
   PubMed Web of Science ®Google Scholar
• Makarov A, Denisov E, Kholomeev A, et al. (2006). Performance evaluation of a hybrid linear ion trap/orbitrap mass spectrometer. Anal Chem 78:2113–20
   PubMed Web of Science ®Google Scholar
• Mortishire-Smith RJ, O'Connor D, Castro-Perez JM, Kirby J. (2005). Accelerated throughput metabolic route screening in early drug discovery using high-resolution liquid chromatography/quadrupole time-of-flight mass spectrometry and automated data analysis. Rapid Commun Mass Spectrom 19:2659–70
   PubMed Web of Science ®Google Scholar
• Mortishire-Smith RJ, Zhang H, Bateman KP. (2011). High-resolution mass spectrometry and drug metabolite identification. Mass spectrometry in drug metabolism and disposition: basic principles and applications. 1st ed. New Jersey: John Wiley & Sons
   Google Scholar
• Mugford CA, Kedderis GL. (1998). Sex-dependent metabolism of xenobiotics. Drug Metab Rev 30:441–98
   PubMed Web of Science ®Google Scholar
• Perez Hurtado P, Lam PY, Kilgour D, et al. (2012). Use of high resolution mass spectrometry for analysis of polymeric excipients in drug delivery formulations. Anal Chem 84:8579–86
   PubMed Web of Science ®Google Scholar
• Perry RH, Cooks RG, Noll RJ. (2008). Orbitrap mass spectrometry: instrumentation, ion motion and applications. Mass Spectrom Rev 27:661–99
   PubMed Web of Science ®Google Scholar
• Ruan Q, Peterman S, Szewc MA, et al. (2008). An integrated method for metabolite detection and identification using a linear ion trap/Orbitrap mass spectrometer and multiple data processing techniques: application to indinavir metabolite detection. J Mass Spectrom 43:251–61
   PubMed Web of Science ®Google Scholar
• Russell WMS, Burch RL. (1959). The sources, incidence, and removal of inhumanity. The principles of humane experimental technique. London: Methuen
   Google Scholar
• Shapiro BH, Agrawal AK, Pampori NA. (1995). Gender differences in drug metabolism regulated by growth hormone. Int J Biochem Cell Biol 27:9–20
   PubMed Web of Science ®Google Scholar
• Trygg J, Wold S. (2002). Orthogonal projections to latent structures (O-PLS). J Chemom 16:119–28
   Web of Science ®Google Scholar
• Wrona M, Mauriala T, Bateman KP, et al. (2005). ‘All-in-one’ analysis for metabolite identification using liquid chromatography/hybrid quadrupole time-of-flight mass spectrometry with collision energy switching. Rapid Commun Mass Spectrom 19:2597–602
   PubMed Web of Science ®Google Scholar
• Wrona M, Mcdonald S, Fernandes L, et al. (2012). A novel approach to the storage and retrieval of information in xenobiotic metabolism studies to improve decision making and knowledge sharing between scientists, facilities and locations. 29th Montreux Symposium on LC/MS, Montreux
   Google Scholar
• Xie C, Zhong D, Yu K, Chen X. (2012). Recent advances in metabolite identification and quantitative bioanalysis by LC-Q-TOF MS. Bioanalysis 4:937–59
   PubMed Web of Science ®Google Scholar
• Zhang H, Zhang D, Ray K, Zhu M. (2009). Mass defect filter technique and its applications to drug metabolite identification by high-resolution mass spectrometry. J Mass Spectrom 44:999–1016
   PubMed Web of Science ®Google Scholar
• Zhu P, Tong W, Alton K, Chowdhury S. (2009). An accurate-mass-based spectral-averaging isotope-pattern-filtering algorithm for extraction of drug metabolites possessing a distinct isotope pattern from LC-MS data. Anal Chem 81:5910–17
   PubMed Web of Science ®Google Scholar
• Zhu M, Zhang H, Humphreys WG. (2011). Drug metabolite profiling and identification by high-resolution mass spectrometry. J Biol Chem 286:25419–25
   PubMed Web of Science ®Google Scholar