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Spectrum Details
HMDB ID:HMDB0000094
Compound Name:Citric acid
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive
Splash Key:splash10-02ib-6019300000-6d5ebea10441c6d4149a View in MoNA
Notes:This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.
Spectrum View
Experimental Conditions
Ionization Mode:Positive
Ionization Energy:70 eV
Chromatography Type:Gas Chromatography Column (GC)
Instrument Type:Single quadrupole, spectrum predicted by CFM-ID(EI)
Mass Resolution:0.0001 Da
Molecular Formula:C18H40O7Si4
Molecular Weight (Monoisotopic Mass):480.185 Da
Molecular Weight (Avergae Mass):480.855 Da
Derivative Type:4 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)
Documentation
Document DescriptionDownload
List of m/z values for the spectrumDownload file
BMRB NMRstar record bmse000076Download file
References
  1. Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]