Spectrum Details
chemdb ID:CHEM032957
Compound Name:Abscisic alcohol 11-glucoside
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-08fr-3343119000-3a1dfbb4e29c52a45877
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:C30H56O8Si3
Molecular Weight (Monoisotopic Mass):628.328 Da
Molecular Weight (Avergae Mass):629.028 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C)
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 ]