Database containing multi-mode retention time and rich secondary spectrogram and construction method
The invention discloses a database containing multimode retention time and rich secondary spectrograms and a construction method, the database contains not less than 4716 compounds, specifically including endogenous metabolites, lipid metabolism, medicinal and edible compounds, natural products, int...
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Zusammenfassung: | The invention discloses a database containing multimode retention time and rich secondary spectrograms and a construction method, the database contains not less than 4716 compounds, specifically including endogenous metabolites, lipid metabolism, medicinal and edible compounds, natural products, intestinal microbial metabolites, clinical drugs and metabolites and the like; the database contains compound names, CAS numbers, adduct ions for four chromatographic modes (reversed positive ion mode, reversed negative ion mode, normal positive ion mode, normal negative ion mode), exact mass numbers, retention times, extracted ion flow intensities, and secondary spectra for each chromatographic mode at 14 collision energies (NCE 1, 10, 15, 20, 25, 30, 35, 40, 50, 60, 70, 80, 100%, and combined energies NCE 20/40/60%). According to the method, comprehensive retention time and secondary spectrogram reference are provided for structural identification of metabolites, and application and popularization of a liquid chroma |
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