Format

Send to

Choose Destination
Metabolites. 2018 Dec 23;9(1). pii: E3. doi: 10.3390/metabo9010003.

Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries.

Author information

1
Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, 6020 Innsbruck, Austria. herbert.oberacher@i-med.ac.at.
2
Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, 6020 Innsbruck, Austria. vera.reinstadler@i-med.ac.at.
3
Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, 6020 Innsbruck, Austria. marco.kreidl@uibk.ac.at.
4
Eawag, Swiss Federal Institute of Aquatic Science and Technology, 8600 Dübendorf, Switzerland. michael.stravs@eawag.ch.
5
Eawag, Swiss Federal Institute of Aquatic Science and Technology, 8600 Dübendorf, Switzerland. juliane.hollender@eawag.ch.
6
Institute of Biogeochemistry and Pollutant Dynamics, ETH Zurich, 8092 Zurich, Switzerland. juliane.hollender@eawag.ch.
7
Eawag, Swiss Federal Institute of Aquatic Science and Technology, 8600 Dübendorf, Switzerland. emma.schymanski@uni.lu.
8
Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, 4367 Belvaux, Luxembourg. emma.schymanski@uni.lu.

Abstract

Tandem mass spectral databases are indispensable for fast and reliable compound identification in nontargeted analysis with liquid chromatography⁻high resolution tandem mass spectrometry (LC-HRMS/MS), which is applied to a wide range of scientific fields. While many articles now review and compare spectral libraries, in this manuscript we investigate two high-quality and specialized collections from our respective institutes, recorded on different instruments (quadrupole time-of-flight or QqTOF vs. Orbitrap). The optimal range of collision energies for spectral comparison was evaluated using 233 overlapping compounds between the two libraries, revealing that spectra in the range of CE 20⁻50 eV on the QqTOF and 30⁻60 nominal collision energy units on the Orbitrap provided optimal matching results for these libraries. Applications to complex samples from the respective institutes revealed that the libraries, combined with a simple data mining approach to retrieve all spectra with precursor and fragment information, could confirm many validated target identifications and yield several new Level 2a (spectral match) identifications. While the results presented are not surprising in many ways, this article adds new results to the debate on the comparability of Orbitrap and QqTOF data and the application of spectral libraries to yield rapid and high-confidence tentative identifications in complex human and environmental samples.

KEYWORDS:

compound identification; forensics; liquid chromatography mass spectrometry; nontarget analysis; tandem mass spectral library; wastewater

Supplemental Content

Full text links

Icon for Multidisciplinary Digital Publishing Institute (MDPI) Icon for PubMed Central
Loading ...
Support Center