Page 13 - Shimadzu LCMS-IT-TOF

MetID Solution

Comprehensive Metabolite Detection and Structure Prediction Using Accurate Mass Information
from HPLC and Online MS n
This software compares data from an unmetabolized control sample
and a metabolized target sample to detect metabolites, and the built-in
Composition Prediction Software predicts the composition. Peaks exist-
ing in the target sample data but not in the control sample data are
possible metabolites. Metabolite candidates are accurately selected
through comparison of their isotopic patterns and these are used to
support identification. Comprehensive metabolite candidate informa-
tion can also be acquired for metabolites with an unknown pathway by
exploiting the high-speed data measuring capacity of the LCMS-IT-TOF
n
to conduct MS measurements of accurate mass information with
online HPLC, and then applying unique multivariate analysis.
Moreover, an isotope filter chromatogram (IFC) function is avail-
able to extract required data from the huge amount of information. IFC
is useful for the detection of compounds labeled with stable isotopes or
radio isotopes and assists with the detection of reactive metabolites.
More generally, it is also effective for highly reliable detection of com-
pounds containing elements with characteristic isotopic patterns, such
as chlorine or bromine.
The MetID Solution approach of applying multivariate analysis to
exhaustively detect compounds with a structure resembling the major
components is also extremely effective for the efficient analysis of
impurities and natural products in synthetic compounds.

Open Solution ComponentID

Fully Automated, from Precision Mass Spectrometry Measurements to
Formula Prediction and Report Creation
Open Solution ComponentID is a software
tool developed in response to customer
requests for open access software that Log into Open Solution ComponentID. Specify the number of vials and set the vials Click the
in their specified positions [START] button.
allows performing precision mass spec-
trometry measurements using LCMS-IT-
TOF, without relying on specialized opera-
tors. It enables running analyses in only 3
steps. After measurements are finished, it
automatically sends a report of formula
PDF report
prediction results to the email address of
the user currently logged in.
End analysis. Send e-mail.

LCMS-IT-TOF
Liquid Chromatograph Mass Spectrometer 13