On the inter‐instrument and the inter‐laboratory transferability of a tandem mass spectral reference library. 3. Focus on ion trap and upfront CID |
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| Authors: | Herbert Oberacher Florian Pitterl Eleni Siapi Barry R Steele Thomas Letzel Sylvia Grosse Bernhard Poschner Franco Tagliaro Rossella Gottardo Silvi A Chacko Jonathan L Josephs |
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| Institution: | 1. Institute of Legal Medicine, Innsbruck Medical University, , Innsbruck, Austria;2. Institute of Organic and Pharmaceutical Chemistry, National Hellenic Research Foundation, , Athens, Greece;3. Analytical Research Group, Competence Pool Weihenstephan, Technische Universit?t München, , Freising‐Weihenstephan, Germany;4. Analytical Research Group, Chair of Chemical–Technical Analysis and Chemical Food Technology, Technische Universit?t München, , Freising‐Weihenstephan, Germany;5. Chair of Biopolymer Chemistry, Technische Universit?t München, , Freising‐Weihenstephan, Germany;6. Department of Public Health and Community Medicine, Unit of Forensic Medicine, University of Verona, , Verona, Italy;7. Department of Biotransformation, MSPCO, Bristol‐Myers Squibb Research and Development, , Hopewell, NJ, USA |
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| Abstract: | Mass spectral libraries represent versatile tools for the identification of small bioorganic molecules. Libraries based on electron impact spectra are rated robust and transferable. Tandem mass spectral libraries are often considered to work properly only on the instrument that has been used to build the library. An exception from that rule is the ‘Wiley Registry of Tandem Mass Spectral Data, MSforID’. In various studies with data sets from different kinds of tandem mass spectrometric instruments, the outstanding sensitivity and robustness of this tandem mass spectral library search approach was demonstrated. The instrumental platforms tested, however, mainly included various tandem‐in‐space instruments. Herein, the results of a multicenter study with a focus on upfront and tandem‐in‐time fragmentation are presented. Five laboratories participated and provided fragment ion mass spectra from the following types of mass spectrometers: time‐of‐flight (TOF), quadrupole–hexapole–TOF, linear ion trap (LIT), 3‐D ion trap and LIT–Orbitrap. A total number of 1231 fragment ion mass spectra were collected from 20 test compounds (amiloride, buphenin, cinchocaine, cyclizine, desipramine, dihydroergotamine, dyxirazine, dosulepin, ergotamine, ethambutol, etofylline, mefruside, metoclopramide, phenazone, phentermine, phenytoin, sulfamethoxazole, sulfamoxole, sulthiame and tetracycline) on seven electrospray ionization instruments using 18 different instrumental configurations for fragmentation. For 1222 spectra (99.3%), the correct compound was retrieved as the best matching compound. Classified matches (matches with ‘relative average match probability’ >40.0) were obtained for 1207 spectra (98.1%). This high percentage of correct identifications clearly supports the hypothesis that the tandem mass spectral library approach tested is a robust and universal identification tool. Copyright © 2012 John Wiley & Sons, Ltd. |
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| Keywords: | tandem mass spectrometry library transferability |
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