title: Tune compounds for electrospray ionisation/in-source collision-induced dissociation with mass spectral library searching.
abstract: Haloperidol, paracetamol, metronidazole and metamizole have been tested as tune compounds for electrospray ionisation in-source collision-induced dissociation MS (ESI-CID-MS) with two different mass spectrometers (Sciex API 365 and Agilent 1100 MSD SL). The different electrospray sources of API 365 and MSD 1100 SL consist of an orifice with nitrogen curtain gas and a capillary interface, respectively. In-source CID occurs in both interfaces in front of the skimmers, which separate a region with a vacuum of approximately 300 Pa and the high vacuum (<10(-3) Pa). Comparison of the breakdown curves of selected tune compounds, depending on collision energy (orifice or fragmentor voltage), showed, that very similar fragmentation can be obtained with both instruments, when adjusting the fragmentor voltage of the MSD 1100 SL to higher values than the orifice voltage of the API 365. For three energy levels--low, medium and high--the corresponding voltages were 20, 50 and 80 V for the API 365 and 110, 190, 230 V for the MSD 1100 SL. These voltages resulted in the most similar spectra for haloperidol and paracetamol with both instruments. The comparison of ESI-CID-MS of all tune compounds at three energy levels showed, that - despite variations in relative ion abundances - all significant ions were present in one of the three CID spectra. Therefore, mass spectral library searching of an ESI-CID-MS library set-up with one of the two instruments should be possible with the other instrument after adjusting the CID energies by means of at least two tune compounds such as haloperidol and paracetamol, metronidazole or metamizole.
authors.affiliation: Institute of Legal Medicine, Klinikum der Albert-Ludwigs-Universität Freiburg, Germany. weinmann@sun11.ukl.uni-freiburg.de
authors.forename: W
authors.initials: W
authors.lastname: Weinmann
authors.forename: M
authors.initials: M
authors.lastname: Stoertzel
authors.forename: S
authors.initials: S
authors.lastname: Vogt
authors.forename: J
authors.initials: J
authors.lastname: Wendt
mesh_terms: D000082:Acetaminophen / Q000737:chemistry; D004177:Dipyrone / Q000737:chemistry; D006220:Haloperidol / Q000737:chemistry; D008795:Metronidazole / Q000737:chemistry; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*
chemical_list: D008795:Metronidazole; D000082:Acetaminophen; D004177:Dipyrone; D006220:Haloperidol