Spectrum Details
FooDB ID:FDB000240
Compound Name:p-Coumaroylquinic acid
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive
Splash Key:splash10-001i-1240039000-8da17192a2ee13617f1f 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:C31H58O8Si5
Molecular Weight (Monoisotopic Mass):698.298 Da
Molecular Weight (Avergae Mass):699.227 Da
Derivative Type:5 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1)
Documentation
Document DescriptionDownload
List of m/z values for the spectrumDownload file
Generated list of m/z values for the spectrumDownload file
mzML formatted fileDownload 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 ]