Spectrum Details
T3DB ID:T3D3079
Compound Name:Djenkolic acid
Derivative IUPAC Name:2-amino-3-{[({2-amino-3-oxo-3-[(trimethylsilyl)oxy]propyl}sulfanyl)methyl]sulfanyl}propanoic acid
Derivative SMILES:C[Si](C)(C)OC(=O)C(N)CSCSCC(N)C(=O)O
Derivative InChIKey:InChIKey=HIMGJCMWMMVNLI-UHFFFAOYNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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:C7H14N2O4S2
Molecular Weight (Monoisotopic Mass):254.0395 Da
Derivative Type:TMS_1_1
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C(N)CSCSCC(N)C(=O)O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file750 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available