Metabolite Identification Using ACD Labs Version 8.0 Software and the Agilent 1100 LC/MSD Trap XCT Plus System Applicati

About this manual

This document details the use of ACD Labs MS Manager Suite Version 8.0 in conjunction with an Agilent 1100 Series LC/MSD Trap XCT Plus ion trap mass spectrometer for metabolite identification studies.

The text outlines a workflow involving data import from multiple instruments, automatic comparison of control and sample data using the CODA algorithm, and structural analysis via ChemSketch. It also covers in-silico fragmentation modeling to assign structural features to mass spectral peaks.

What's inside

• Technical Overview
• Software and Instrument Description
• Data Import from Multiple Instruments
• Automatic Comparison of Control and Sample
• Structure Drawing with ChemSketch
• Assignment of Structural Features

Frequently asked questions

What software modules are included in the ACD Labs MS Manager Suite?

The suite includes MS Manager, ChroManager, UVIR Manager, MS Fragmenter, ChemSketch, SpecDB, ChemFolder, ChemBasic, HNMR Viewer, and CNMR Viewer.

Which instrument was used to acquire the data in this note?

The data was acquired using an Agilent LC/MS system consisting of an Agilent 1100 Series solvent degasser, binary pump, well plate sampler, thermostatted column compartment, and an Agilent 1100 Series LC/MSD XCT Plus ion trap mass spectrometer.