Spectral Accuracy of Molecular Ions in a New Hybrid Quadrupole Time-of-Flight Mass Spectrometer: Application to Ranking Small Molecule Elemental Compositions
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Jiang, Wei and Erve, John (2012) Spectral Accuracy of Molecular Ions in a New Hybrid Quadrupole Time-of-Flight Mass Spectrometer: Application to Ranking Small Molecule Elemental Compositions. Rapid communications in Mass Spectrometry, 26 (9). pp. 1014-1022. ISSN 0951-4198
Abstract
Twenty-four small molecule drugs and two natural products representing a diverse range of elemental compositions and ranging in molecular weight from 236 to 1663 Da were measured on a new hybrid orthogonal acceleration quadrupole time-of-flight (oaQ-TOF) mass spectrometer. The difference in the observed profile isotope pattern compared to the theoretical isotope pattern, denoted spectral accuracy, was calculated using a computational algorithm in the program MassWorks. Spectral errors (100%-spectral accuracy) for all compounds averaged better than 2%. When using spectral error to rank elemental compositions with formula constraints (C0-100H0-200N0-50O0-50Cl0-550Br0-5F0-5S0-5) and a mass tolerance ≤5 parts-per-million, the correct formula was ranked first over 80% of the time. For two compounds, quinidine and troglitazone, initial spectral accuracy measurements were lower than expected and further analysis indicated that minor components were present. Our work has determined the magnitude of spectral accuracy that can be expected on a new Q-TOF mass spectrometer. In addition, we demonstrate both the utility of spectral accuracy measurements for ranking elemental compositions and also for obtaining insight into the chemical nature of the analyte that may be otherwise overlooked.
| Item Type: | Article |
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| Additional Information: | author can archive post-print (ie final draft post-refereeing); On personal web site or secure external website at authors institution; Publisher's version/PDF cannot be used |
| Keywords: | spectral accuracy, Q-TOF mass spectrometer, elemental composition |
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| Date Deposited: | 13 Oct 2015 13:14 |
| Last Modified: | 13 Oct 2015 13:14 |
| URI: | https://oak.novartis.com/id/eprint/6021 |