Spectrum Details
CDB ID:CDB005178
Compound Name:(S)-Abscisic acid
Derivative IUPAC Name:trimethylsilyl (2E,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxo-1-[(trimethylsilyl)oxy]cyclohex-2-en-1-yl]penta-2,4-dienoate
Derivative SMILES:CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C
Derivative InChIKey:InChIKey=LLEGQBUMNMDBOT-SIKUKAHBSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-0096-7139000000-5edf01db0ed23b0bca61
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:C21H36O4Si2
Molecular Weight (Monoisotopic Mass):408.215 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file747 Bytes
Generated list of m/z values for the spectrum (TXT)Download file747 Bytes
mzML formatted file (MZML)Download file4.68 KB
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 ]