50. Ion Trap and Q-TOF MS and MS/MS for Clinical Toxicology and other Clinical Applicaitons
Poster: Tue 6:30-7:30PM
Gary Kruppa
Bruker Daltonics
Gary Kruppa 1;James Hillis 2; Petra Decker3; Carsten Baessmann3

1 Bruker Daltonics Inc., Billerica, USA
2 Bruker Daltonics Ltd, Coventry, UK (
3 Bruker Daltonik GmbH, Bremen, GERMANY
Doctors treating patients with acute toxicological symptoms need fast and reliable identification of the toxins. Existing screening methods in clinical routine labs often rely on spectral comparisons of LC-UV-DAD data (REMEDI). Liquid Chromatography Tandem Mass Spectrometry (LC-MSMS) combined with library searching already applied in forensics and food testing applications can be a very effective and more information-rich alternative. The approach does not require any chemical derivatization steps during the sample preparation. Based on simple SOPs and software that fully automates data acquisition, evaluation and reporting such a system should enable identification of toxins and drugs in less than 30 minutes.

Much work done on small molecule detection in clinical labs has traditionally been based on triple quadrupole mass spectrometers running in SRM or MRM modes. In this work we present a new workflow based on a robust, compact and low-cost ion trap mass spectrometer. Ion trap mass spectrometers have the capability to perform multiple stages of MS/MS up to MS10, while triple quadrupole mass spectrometers are limited to MS/MS and are typically operated in MRM mode. We have developed a model library containing retention times and reference MS, MS/MS and MS3 spectra of more than 127 compounds important in cases of acute toxicology. The library can be annotated with local characteristics such as specific chromatography conditions. We employ a powerful scoring algorithm, robust against spectral variability, to match spectra from unknown samples against the reference library. The sensitivity of the system is sufficient for applications in toxicology. The results presented demonstrate that this solution is a viable option for replacing methods employing LC-UV-DAD data.