AutoScan: an automated workstation for rapid determination of mass and tandem mass spectrometry conditions for quantitative bioanalytical mass spectrometry

An automated flow injection analysis (FIA) mass spectrometry system (AutoSc an) was developed to allow rapid unattended determination of optimal condit ions during mass (ms) and tandem mass spectrometry (ms/ms) on new chemical entities (NCEs) arranged in 96-well plates, The 96-well plate Is placed on the deck of a modified Gilson Multiprobe autosampler for injection into a P E Sciex API 2000 triple quadrupole mass spectrometer, A customized software interface is used to create the necessary scan experiments by associating each 96-well plate of NCEs to be scanned with an index file containing data on the identity of each analyte and its expected molecular weight. Analyte s are injected four at a time into a custom injection manifold and conventi onal mass spectra are acquired in both polarities (+/-) using an alternatin g positlve/negative Q1 scan function. The software determines the optimal p olarity and definitive precursor ion for all analytes and uses the results to build the Injection sequence for product ion scanning. The samples are a utomatically re-injected under MS/MS conditions, and product ion scans that loop among different collision energies are collected for each analyte. Th e resulting data are processed automatically and the optimal MS/MS transiti ons for each analyte are selected. A color-coded graphical interface facili tates data review, Any unusual ion transitions or transposition errors made during plate preparation are noted and corrected. Complete MS and MS/MS co nditions are obtained for 96 compounds in about one hour and the resulting data are available for download as sample control injection sequence files. Copyright (C) 2000 John Wiley & Sons, Ltd.