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Ruf, A. ; Kanawati, B. ; Schmitt-Kopplin, P.

Dihydrogen Phosphate anion boosts the detection of sugars in ESI-MS: A combined experimental and computational investigation.

Rapid Commun. Mass Spectrom. 36:e9283 (2022)

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RATIONALE: Sugars are key molecules of life but challenging to detect via Electrospray ionization mass spectrometry (ESI-MS). Unfortunately, sugars are challenging analytes for mass spectrometric methods due to their high gas-phase deprotonation energies and low gas-phase proton affinities which make them difficult to be ionized in high abundance for MS detection. METHODS: Hydrogen bond interactions in H₂ PO₄ ̅ - Saccharide anionic systems both experimentally (via Electrospray Fourier transform ion cyclotron resonance mass spectrometry, ESI-FT-ICR-MS) and computationally by several sophisticated density-functional theoretical (DFT and DFT-D3) methods. RESULTS: H₂ PO₄ ̅ dopant boosts the detection of sugars up to 51-times in case of sucrose and up to 263-times for glucose (at 0.1 ppm concentration level). H₂ PO₄ ̅ binds toward sugar molecules with noticeably more hydrogen bonds than the established dopant chloride Cl ̅ does, with increasing binding energies in the order: Monosaccharides < Trisaccharides < Disaccharides. Analysis of a complex oak plant sample revealed that NH₄ H₂ PO₄ specifically labeled a diverse set of sugar-type plant metabolites in form of [M+H₂ PO₄ ] ̅ complexes. CONCLUSIONS: We reveal the mechanism of interaction of H₂ PO₄ ̅ with different sugars and glycosylated organic compounds, which significantly enhances their ionization in mass spectrometry. A computational and experimental investigation is presented. A strong correlation between MS signal intensities of detected [M+H₂ PO₄ ] ̅ anions of different saccharides and their calculated dissociation enthalpies was revealed. Thus, the variation of MS signal intensities can be very well described to a large extent by variation of calculated saccharides affinities toward H₂ PO₄ ̅ dopant anion, showing that DFT-D3 can very well describe experimental FT-ICR-MS observations.

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