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Combined HPLC, NMR Spectroscopy, and Ion-Trap Mass Spectrometry with Application to the Detection and Characterization of Xenobiotic and Endogenous Metabolites in Human Urine
Abstract
The direct coupling of HPLC with NMR spectroscopy has been extended by splitting the HPLC eluent after conventional UV detection and sending part to a NMR spectrometer and part to an ion-trap mass spectrometer in a "triplehyphenated" HPLC-NMR-MS system. Combined UV, 1H NMR, and positive-ion electrospray MS detection was achieved in the continuous-flow mode using whole human urine from a subject dosed with acetaminophen. By means of HPLC-NMR-MS, the structural information available from the complementary spectroscopic techniques provided rapid confirmation of the identity of the acetaminophen glucuronide and sulfate metabolites, together with a number of endogenous metabolites. In particular, the HPLC-NMR-MS approach allowed the unequivocal identification of phenylacetylglutamine in human urine, an endogenous metabolite not previously observed in 1H NMR spectra of urine because of extensive overlap with resonances from other metabolites. The analytical advantages and complementarity of NMR and MS techniques in direct hyphenation with HPLC are discussed. The new technique of HPLC-NMR-MS will provide the scope for more comprehensive and fully automated analysis of biofluids and other complex mixtures than was previously available from single hyphenation of these instruments.
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Cited by
Metabonomics: a platform for studying drug toxicity and gene function
Nicholson, J. K., Connelly, J., Lindon, J. C., & Holmes, E. (2002) · Nature Reviews Drug Discovery · doi:10.1038/nrd728 · Cited by 1,914
Self-citationCryogenically cooled probes—a leap in NMR technology
Kovacs, H., Moskau, D., & Spraul, M. (2005) · Progress in Nuclear Magnetic Resonance Spectroscopy · doi:10.1016/j.pnmrs.2005.03.001 · Cited by 531
Lindon, J. C., Nicholson, J. K., & Everett, J. R. (1999) · Annual Reports on NMR Spectroscopy · doi:10.1016/s0066-4103(08)60035-6 · Cited by 395
Self-citationCrockford, D. J., Holmes, E., Lindon, J. C., Plumb, R. S., Zirah, S., Bruce, S. J., Rainville, P., Stumpf, C. L., & Nicholson, J. K. (2006) · Analytical Chemistry · doi:10.1021/ac051444m · Cited by 342
Self-citationAnalytical strategies for identifying drug metabolites
Prakash, C., Shaffer, C. L., & Nedderman, A. (2007) · Mass Spectrometry Reviews · doi:10.1002/mas.20128 · Cited by 302
State-of-the-art in liquid chromatography–mass spectrometry
Niessen, W. M. A. (1999) · Journal of Chromatography A · doi:10.1016/s0021-9673(99)00480-x · Cited by 267
Louden, D., Handley, A., Lafont, R., Taylor, S., Sinclair, I., Lenz, E., Orton, T., & Wilson, I. D. (2002) · Analytical Chemistry · doi:10.1021/ac0107397 · Cited by 63
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Metadata
- Authors
- Shockcor, J. P., Unger, S. E., Wilson, I. D., Foxall, P. J. D., Nicholson, J. K., & Lindon, J. C.
- Venue
- Analytical Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 1996-01-01
- Volume
- 68
- Issue
- 24
- Pages
- 4431-4435
- ISSN
- 0003-2700 (ISSN-L)
- 1520-6882
- OpenAlex
- W1992611102
- Cited by
- 172
- References
- 0
- FWCI
- 4.45
- Type
- journal article
- Language
- en
- Open access
- closed
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