Identification of endogenous carbonyl steroids in human serum by chemical derivatization, hydrogen/deuterium exchange mass spectrometry and the quantitative structure-retention relationship

Wei, Yinyu; Sun, Yongming; Jia, Shuailong; Pan, Yan; Xiong, Chaomei; Qi, Meiling; Wang, Chenxi; Du, Zhifeng; Jiang, Hongliang

doi:10.1016/j.jchromb.2023.123776

Cited by 2 publications

(1 citation statement)

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“…Notably, HDX-MS has been successfully used to identify compounds like N , N , N -trimethyl- l -alanyl- l -proline betaine [ 47 ] and (2 R ,3 R )-2,3-dihydroxy-5-methylthio-4-pentenoic acid [ 48 ] in human plasma, endogenous carbonyl steroids in human serum [ 49 ], complex lipids in mouse brains [ 50 ], secondary metabolites in root exudates of Arabidopsis thaliana [ 51 ], and N -methyl lysophosphatidylethanolamines as abundant lipids in acidophilic mixed microbial communities [ 34 ]. However, these studies did not extensively cover the development and overall performance of the HDX approach.…”

Section: Introductionmentioning

confidence: 99%

Hydrophilic Interaction Liquid Chromatography–Hydrogen/Deuterium Exchange–Mass Spectrometry (HILIC-HDX-MS) for Untargeted Metabolomics

Cajka,

Hricko,

Rakusanova

et al. 2024

IJMS

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Liquid chromatography with mass spectrometry (LC-MS)-based metabolomics detects thousands of molecular features (retention time–m/z pairs) in biological samples per analysis, yet the metabolite annotation rate remains low, with 90% of signals classified as unknowns. To enhance the metabolite annotation rates, researchers employ tandem mass spectral libraries and challenging in silico fragmentation software. Hydrogen/deuterium exchange mass spectrometry (HDX-MS) may offer an additional layer of structural information in untargeted metabolomics, especially for identifying specific unidentified metabolites that are revealed to be statistically significant. Here, we investigate the potential of hydrophilic interaction liquid chromatography (HILIC)-HDX-MS in untargeted metabolomics. Specifically, we evaluate the effectiveness of two approaches using hypothetical targets: the post-column addition of deuterium oxide (D2O) and the on-column HILIC-HDX-MS method. To illustrate the practical application of HILIC-HDX-MS, we apply this methodology using the in silico fragmentation software MS-FINDER to an unknown compound detected in various biological samples, including plasma, serum, tissues, and feces during HILIC-MS profiling, subsequently identified as N1-acetylspermidine.

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