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Stoffel, R. ; Quilliam, M.A.* ; Hardt, N.* ; Fridstrom, A.* ; Witting, M.

N-Alkylpyridinium sulfonates for retention time indexing in reversed-phase-liquid chromatography-mass spectrometry–based metabolomics.

Anal. Bioanal. Chem., DOI: 10.1007/s00216-021-03828-0 (2021)
Verlagsversion DOI PMC
Open Access Hybrid
Creative Commons Lizenzvertrag
Chromatographic retention time information is valuable, orthogonal information to MS and MS/MS data that can be used in metabolite identification. However, while comparison of MS data between different instruments is possible to a certain degree, retention times (RTs) can vary extensively, even when nominally the same phase system is used. Different factors such as column dead volumes, system extra column volume, and gradient dwell volume can influence absolute retention times. Retention time indexing (RTI), routinely employed in gas chromatography (e.g., Kovats index), allows compensation for deviations in experimental conditions. Different systems have been reported for RTI in liquid chromatography, but none of them have been applied to metabolomics to the same extent as they have with GC. Recently, a more universal RTI system has been reported based on a homologous series of N-alkylpyridinium sulfonates (NAPS). These reference standards ionize in both positive and negative ionization modes and are UV-active. We demonstrate the NAPS can be used for retention time indexing in reversed-phase-liquid chromatography-mass spectrometry (RP-LC–MS)–based metabolomics. Having measured >500 metabolite standards and varying flow rate and column dimension, we show that conversion of RT to retention indices (RI) substantially improves comparability of retention information and enables to use of RI for metabolite annotation and identification. [Figure not available: see fulltext.].
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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Schlagwörter Metabolite Annotation ; Metabolomics ; Retention Time Indexing ; Reversed-phase; Identification
Sprache englisch
Veröffentlichungsjahr 2021
HGF-Berichtsjahr 2021
ISSN (print) / ISBN 1618-2642
e-ISSN 1618-2650
Zeitschrift Analytical and Bioanalytical Chemistry
Verlag Springer
Verlagsort Heidelberg
Begutachtungsstatus Peer reviewed
Institut(e) CF Metabolomics & Proteomics (CF-MPC)
Research Unit BioGeoChemistry and Analytics (BGC)
POF Topic(s) 30203 - Molecular Targets and Therapies
30505 - New Technologies for Biomedical Discoveries
30202 - Environmental Health
Forschungsfeld(er) Enabling and Novel Technologies
Environmental Sciences
PSP-Element(e) G-505700-001
A-630710-001
G-504800-001
Förderungen NIH Office of Research Infrastructure Programs
DOI 10.1007/s00216-021-03828-0
WOS ID WOS:000730053800003
Scopus ID 85121315854
PubMed ID 34907452
Erfassungsdatum 2021-12-26
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