Towards a universal product ion mass spectral library – reproducibility of product ion spectra across eleven different mass spectrometers
- 13 May 2008
- journal article
- research article
- Published by Wiley in Rapid Communications in Mass Spectrometry
- Vol. 22 (12), 1779-1786
- https://doi.org/10.1002/rcm.3545
Abstract
Product ion spectra produced by collision‐induced dissociation (CID) in tandem mass spectrometry experiments can differ markedly between instruments. There have been a number of attempts to standardise the production of product ion spectra; however, a consensus on the most appropriate approach to the reproducible production of spectra has yet to be reached. We have previously reported the comparison of product ion spectra on a number of different types of instruments – a triple quadrupole, two ion traps and a Fourier transform ion cyclotron resonance mass spectrometer (Bristow AWT, Webb KS, Lubben AT, Halket JM. Rapid Commun. Mass Spectrom. 2004; 18: 1). The study showed that a high degree of reproducibility was achievable. The goal of this study was to improve the comparability and reproducibility of CID product ion mass spectra produced in different laboratories and using different instruments. This was carried out experimentally by defining a spectral calibration point on each mass spectrometer for product ion formation. The long‐term goal is the development of a universal (instrument independent) product ion mass spectral library for the identification of unknowns. The spectra of 48 compounds have been recorded on eleven mass spectrometers: six ion traps, two triple quadrupoles, a hybrid triple quadrupole, and two quadrupole time‐of‐flight instruments. Initially, 4371 spectral comparisons were carried out using the data from eleven instruments and the degree of reproducibility was evaluated. A blind trial has also been carried out to assess the reproducibility of spectra obtained during LC/MS/MS. The results suggest a degree of reproducibility across all instrument types using the tuning point technique. The reproducibility of the product ion spectra is increased when comparing the tandem in time type instruments and the tandem in space instruments as two separate groups. This may allow the production of a more limited, yet useful, screening library for LC/MS/MS identification using instruments of the same type from different manufacturers. Copyright © 2008 John Wiley & Sons, Ltd.Keywords
This publication has 20 references indexed in Scilit:
- Development of a multi‐target screening analysis for 301 drugs using a QTrap liquid chromatography/tandem mass spectrometry system and automated library searchingRapid Communications in Mass Spectrometry, 2005
- An MS/MS Library on an Ion-Trap Instrument for Efficient Dereplication of Natural Products. Different Fragmentation Patterns for [M + H]+ and [M + Na]+ IonsJournal of Natural Products, 2005
- Comparison of product ion spectra obtained by liquid chromatography/triple‐quadrupole mass spectrometry for library searchRapid Communications in Mass Spectrometry, 2004
- MS/MS-libraries with triple quadrupole-tandem mass spectrometers for drug identification and drug screeningAnalusis, 2000
- Automated liquid chromatographic/tandem mass spectrometric method for screening ?-blocking drugs in urineJournal of Mass Spectrometry, 2000
- A library of atmospheric pressure ionization daughter ion mass spectra based on wideband excitation in an ion trap mass spectrometerRapid Communications in Mass Spectrometry, 2000
- Trace-level determination of pesticide residues using on-line solid-phase extraction-column liquid chromatography with atmospheric pressure ionization mass spectrometric and tandem mass spectrometric detectionJournal of Chromatography A, 1996
- Standard reference spectra for tandem mass spectrometry quality assurance, performance evaluation and proficiency testing: Tandem mass spectrometers which use RF‐only multipole collision cellsRapid Communications in Mass Spectrometry, 1991
- Experimental investigations of factors controlling the collision induced dissociation spectra of peptide ions in a tandem hybrid mass spectrometer. I. Leucine enkephalinInternational Journal of Mass Spectrometry and Ion Processes, 1989
- A round robin on the reproducibility of standard operating conditions for the acquisition of library MS/MS spectra using triple quadrupolesInternational Journal of Mass Spectrometry and Ion Processes, 1984