A Novel Approach for Elemental Composition Determination of Pharmaceuticals by Accurate Mass Measurements and Isotope Pattern Recognition
Jianyao Wang, Wyeth Pharmaceuticals, 500 Arcola Road, Collegeville, PA 19426
Ming Gu and Yongdong Wang, Cerno Bioscience, 5 Science Park, Suite 13, New Haven 06511
Overview Results and Discussion
¾Accurate Mass measurement and elemental
¾All the Data acquired in profile mode and
AM Measurement of Diazepam AM Measurement of Buspirone Top 3 Hits of Isotope Pattern Matching
composition determination made available on
C16H14N2OCl,[email protected] Calibration
Accurate Mass Spectral Calibration Approach)
C14H12N5Cl,[email protected] C15H14N4Cl,[email protected]
implemented in the MSIntegrity™ software from
spectrometers for both mass and peak shape
Infused standards of either Poly-Alanine or
sodium trifluoroacetate for external calibration
facilitated by isotope pattern recognition
combined with internal calibration for highest
Detailed Search Results
¾Demonstrated data including infusion and
Elemental Mass Errors
loop injection of drug standards and LC/MS
¾Loop injection of a drug mixture of diazepam
Composition (1.0e+007) RMSE Differentiation of Top 3 Hits Top 1 - Top 2 Top 3 Hits of Isotope Pattern Matching Top 1 – Top 3 Introduction
¾LC/MS of the metabolites of rat microsome
C21H32N5O3,[email protected] C20H38N3FPS,[email protected] C21H42NP2S,[email protected]
The determination of elemental composition for
compounds is usually achieved by accurate
mass (AM) measurements on high resolution
¾C18 column with gradient for separation of the
metabolites of RM incubation of buspirone.
resolution TSQ, and FTMS. These instruments
deliver mass accuracy in low ppms and greatly
enhance specificity of the determination of
Conclusions Detailed Search Results
pharmaceutical molecules. However, more than
Calibration and Elemental Composition Determination Procedures
often the results of elemental composition
Vendor SW Search Results
¾AM alone is not sufficient and may lead
search are not unique with quite a few of
Elemental Mass Errors Composition
accuracy. Obviously, AM measurements alone
are not sufficient for the unique determination of
the elemental composition of these molecules.
We propose a novel approach to improve the
determination of elemental compositions by
combining the AM measurements and isotope
¾The novel algorithm makes it possible to
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The Body of the Long Tide: Primary Respiration By Michael J. Shea PhD. Some of the world’s great religions postulate that there is more than one body or state of consciousness that we inhabit or share when conceived and born human. To contemplate the subtlety of the Long Tide and its effect in the soma, Primary Respiration, one must consider that it is a separate but interrelated bo
A Novel Approach for Elemental Composition Determination of Pharmaceuticals by