XXII. BIOCHEMICKÝ ZJAZD - Jesseniova lekárska fakulta

Lectures
AdvaNCED TECHNOLOGY for METaBOLIC INvESTIGaTIONS
Roman Oros
Shimadzu Austria HmbH, Korneuburg, Laaer Strasse 7-9, A-2100, Austria
This lecture presents the use of MS n measurment with prediction software tool to identify
the formulas and structures in fields such as impurity analysis of pharmacological active
substances, metabolic profiling and biomarker research.
Discerning the chemical formula or structure of unknowns is a difficult task that can be
partially alleviated by acquiring high mass accuracy data, however, data interpretation
is tedious and time consuming. By using fragmentation spectra collected from LCMS-IT-
TOF(a hybrid ion-trap time-of-flight mass spectrometer) along with enhanced formula
prediction software, samples are rapidly analyzed to identify chemical formulas and
structures.
The composition prediction is based on three main steps:a) composition calculated from
mass, b)using isotopic pattern, c)MS n spectral filtering
The LCMS n data for metabolite structural detection in a metabolomic field will be presented.
XXII. Biochemistry Congress, Martin
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