title: Automated sub-ppm mass accuracy on an ESI-TOF for use with drug discovery compound libraries.
abstract: An automated, routine method to obtain sub-ppm accurate mass data on a benchtop electrospray ionization time-of-flight (ESI-TOF) mass spectrometer is described. Standards in the mass range 114 to 734 Da were analyzed over a 5-day period to demonstrate intra- and interday precision and mean mass accuracy less than 1 ppm. One hundred drug discovery pharmaceutical compounds were used to demonstrate an absolute average mass accuracy of 0.47 +/- 0.31 ppm. This is in contrast to previous reports of accurate mass analysis using time-of-flight mass spectrometry (TOFMS) technology that operates within 3 to 5 ppm. The same 100 samples were also analyzed using Fourier transform mass spectrometry (FTMS) technology and yielded comparable results to the TOFMS analysis.
authors.affiliation: Discovery Analytical Chemistry-Chemical Technologies, Chemical and Screening Sciences, Wyeth Research, Collegeville, Pennsylvania 19426, USA. strohj2@wyeth.com
authors.forename: Justin G
authors.initials: JG
authors.lastname: Stroh
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Petucci
authors.forename: Scott J
authors.initials: SJ
authors.lastname: Brecker
authors.forename: Nelson
authors.initials: N
authors.lastname: Huang
authors.forename: James M
authors.initials: JM
authors.lastname: Lau
mesh_terms: D015195:Drug Design; D008832:Microchemistry / Q000379:methods*; D036103:Nanotechnology / Q000379:methods*; D004364:Pharmaceutical Preparations / Q000032:analysis* / Q000737:chemistry*; D015203:Reproducibility of Results; D012371:Robotics / Q000379:methods*; D012680:Sensitivity and Specificity; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*
chemical_list: D004364:Pharmaceutical Preparations