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Distinguishing isobaric phosphated and sulfated carbohydrates by coupling of mass spectrometry with gas phase vibrational spectroscopy
Distinguishing isobaric phosphated and sulfated carbohydrates by coupling of mass spectrometry with gas phase vibrational spectroscopy
- Source :
- Physical Chemistry Chemical Physics, Physical Chemistry Chemical Physics, 2014, 16 (40), pp.22131-22138. ⟨10.1039/C4CP02898H⟩, Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (40), pp.22131-22138. ⟨10.1039/C4CP02898H ⟩, Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (40), pp.22131-22138. ⟨10.1039/C4CP02898H⟩
- Publication Year :
- 2014
-
Abstract
- International audience; An original application of the coupling of mass spectrometry with vibrational spectroscopy, used for the first time to discriminate isobaric bioactive saccharides with sulfate and phosphate functional modifications, is presented. Whereas their nominal masses and fragmentation patterns are undifferentiated by sole mass spectrometry, their distinctive OH stretching modes at 3595 cm−1 and 3666 cm−1, respectively, provide a reliable spectroscopic diagnostic for distinguishing their sulfate or phosphate functionalization. A detailed analysis of the 6-sulfated and 6-phosphated D-glucosamine conformations is presented, together with theoretical scaled harmonic spectra and anharmonic spectra (VPT2 and DFT-based molecular dynamics simulations). Strong anharmonic effects are observed in the case of the phosphated species, resulting in a dramatic enhancement of its phosphate diagnostic mode.
- Subjects :
- Glucosamine
Spectrophotometry, Infrared
Chemistry
[CHIM.ORGA]Chemical Sciences/Organic chemistry
Anharmonicity
Analytical chemistry
Molecular Conformation
General Physics and Astronomy
Infrared spectroscopy
Glucose-6-Phosphate
Mass spectrometry
Spectral line
Mass Spectrometry
[SDV.BBM.BC]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Biomolecules [q-bio.BM]
Molecular dynamics
chemistry.chemical_compound
Fragmentation (mass spectrometry)
Isobaric process
Quantum Theory
Gases
Physical and Theoretical Chemistry
Sulfate
[SDV.BBM.BC]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Biochemistry [q-bio.BM]
Subjects
Details
- ISSN :
- 14639084 and 14639076
- Volume :
- 16
- Issue :
- 40
- Database :
- OpenAIRE
- Journal :
- Physical chemistry chemical physics : PCCP
- Accession number :
- edsair.doi.dedup.....6fba33e8bce3bdcd9e24b87e8c75bda4
- Full Text :
- https://doi.org/10.1039/C4CP02898H⟩