Spectrum Details
CDB ID:CDB004786
Compound Name:Biotin
Derivative IUPAC Name:5-[(3aS,4S,6aR)-3-(tert-butyldimethylsilyl)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
Derivative SMILES:CC(C)(C)[Si](C)(C)N1C(=O)N[C@H]2CS[C@@H](CCCCC(=O)O)[C@H]21
Derivative InChIKey:InChIKey=VPMYBKFDFSGOHY-OBJOEFQTSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_1_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:C10H16N2O3S
Molecular Weight (Monoisotopic Mass):244.0882 Da
Derivative Type:TBDMS_1_2
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)N1C(=O)N[C@H]2CS[C@@H](CCCCC(=O)O)[C@H]21)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file753 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available