High-Resolution Mass Spectral Libraries for Drug and Toxin Analysis

At a glance

High resolution mass spectrometry is an emerging practice in laboratory analysis that determines a compound's identification to a higher degree of accuracy and precision using the compound's fragmentation spectrum. The collection of those spectra for an array of compounds can be organized into a shareable high-resolution mass spectral library.

TOM Kits® logo

Overview

High-Resolution Mass Spectral Libraries for Drug and Toxin Analysis.

Mass spectrometry is used by laboratories to confirm the presence of chemical compounds in clinical, toxicological, and environmental samples. Laboratories also use mass spectrometry to analyze the structure of a compound by breaking down the compound into its components and measuring their mass and intensity. This is called a fragmentation mass spectrum and the data is shared in a mass spectral library. The library can provide reference data to increase confidence in compound identification when commercial standard reference material is unavailable.

The high-resolution mass spectral libraries for opioid analysis available below include data that enable identification of all the 200+ opioids and opioid-related compounds also covered by the TOM Kits® product line.

Multiple library formats are provided for use on Agilent, Sciex, or Thermo mass spectrometry platforms. The NIST library format, created from data collected on an Agilent QTOF for the FAS Kit and on a Thermo Exploris 480 for the EDP Kit, is also available for use on these and other instrument platforms.

View Larger
Graph of the comparison results between the mass spectrum of an analyzed compound and its match in the mass spectrum library.
Graph of the comparison results between the mass spectrum of an analyzed compound and its match in the mass spectrum library.

Available libraries and specifications

FAS Kit Library

Total Number of Compounds: 251
Available Formats: Agilent, Sciex, Thermo, NIST
Instrument Type: Agilent 6545 QTOF Mass Spectrometer; Sciex TripleTof 6600+; Thermo Scientific QExactive HF
Ionization Type: Electrospray Ionization
Ionization Mode: Positive Mode Only
Precursor Type: [M+H]+
Curation: Noise Removal and Mass Correction of Fragments
Download this library: FASKitLibrary.zip

EDP Kit Library

Total Number of Compounds: 60
Available Formats: Agilent, Sciex, Thermo, NIST
Instrument Type: Agilent 6545 QTOF Mass Spectrometer; Sciex TripleTof 6600+; Thermo Scientific Exploris 480
Ionization Type: Electrospray Ionization
Ionization Mode: Positive Mode Only
Precursor Type: [M+H]+
Curation: Noise Removal and Mass Correction of Fragments
Download this library: EDPKitLibrary.zip

Print
Content Source:
National Center for Environmental Health; Division of Laboratory Sciences