Spectrum Details
CDB ID:CDB004795
Compound Name:cis-Aconitic acid
Derivative IUPAC Name:(2Z)-5-[(tert-butyldimethylsilyl)oxy]-3-{[(tert-butyldimethylsilyl)oxy]carbonyl}-5-oxopent-2-enoic acid
Derivative SMILES:CC(C)(C)[Si](C)(C)OC(=O)C/C(=C/C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C
Derivative InChIKey:InChIKey=ZDMHDRHPLFTYOH-QBFSEMIESA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive
Splash Key:Not Available
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:C6H6O6
Molecular Weight (Monoisotopic Mass):174.0164 Da
Derivative Type:TBDMS_2_2
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)C/C(=C/C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file747 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available