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GNPS-Taurine supplementation in mice study

ABSTRACT: This dataset consists of untargeted LC-MS/MS metabolomics data from blood samples collected from mice supplemented with unlabeled and 13C-labeled taurine. MS/MS data acquisition was carried out on Thermo Q Exactive mass spectrometer in positive ionization mode, with chromatographic separation achieved using a Phenomenex Polar C18 column.

INSTRUMENT(S): Q Exactive

ORGANISM(S): Mus Musculus (ncbitaxon:10090)

SUBMITTER: Pieter Dorrestein

PROVIDER: MSV000100596 | GNPS | Mon Jan 26 14:36:00 GMT 2026

REPOSITORIES: GNPS

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Project description:Bound amino compounds (amino acid and amino sugar polymers) comprise a significant proportion (~40%) of soil organic nitrogen and therefore represent an essential source of nitrogen for plant and microbial nutrition. The analysis of their content and isotope enrichment still represents a significant challenge due to the low isotope enrichment levels reached under near-native soil conditions and the lack of isotopically labeled standards for some key amino compounds. In this study, we used both a 13C-labeled and an unlabeled amino acid mixture to establish isotope calibration curves for 16 amino compounds, using the 6-Aminoquinolyl-N-hydroxysccinimidyl carbamate (AQC) derivatization method and ultra-high-performance liquid chromatography with high-resolution Orbitrap mass spectrometry (UPLC-Orbitrap MS). Molecular ions of AQC-derivatives for all standard amino compounds were identified at the expected m/z values of the respective isotopologues. The isotope calibration curves exhibited excellent linear fits across the whole 13C enrichment range and polynomial fits in the low 13C enrichment range (R2 > 0.990). However, the polynomial fitting terms differed between individual amino acids. Subsequently, we developed equations to relate the calibrated regression terms to the physicochemical properties of the respective amino acids, here mainly the ratio of amino compound-C atoms to total C atoms in AQC-amino compound derivatives. Based on these regressions, we could ultimately predict isotope calibration curves for those amino compounds unavailable as 13C labeled standards, for example muramic acid, hydroxyproline and diaminopimelic acid. To test the model accuracy, we compared the outcomes of measured calibrations with predicted calibrations for amino acids where we had isotopically enriched standards. The results of linear regression between measured and predicted data were excellent, where R2 was >0.97, and mean absolute (percentage) deviation, MAD and MAPD, were 0.334 and 15.8%. Finally, we applied both standard and predicted calibration curves to low 13C amended soil samples and unlabeled controls to test the applicability of our model. The limit of detection (LOD) as the minimum detectable atom % 13C incorporation of amino compounds ranged from 0.0003 to 0.14 atom % among different amino compounds. This general predictive model can be used to comprehensively quantify isotope enrichments across the entire soil amino compound profile, including amino sugars and proteinogenic and non-proteinogenic amino acids, providing valuable insights for a better understanding of the overall fate of different amino compounds in soils or broader environmental samples.

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GNPS-Taurine supplementation in mice study

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