Spectrum Details
MiMe ID:MMDBc0000598
Compound Name:Biocytin
Derivative IUPAC Name:trimethylsilyl (2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}-2-aminohexanoate
Derivative SMILES:C[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Derivative InChIKey:InChIKey=MNVVYGLCNDVFIM-JKQORVJESA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-00di-9745000000-c60f47e829fe15e1e793
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:C19H36N4O4SSi
Molecular Weight (Monoisotopic Mass):444.223 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file757 Bytes
Generated list of m/z values for the spectrum (TXT)Download file757 Bytes
mzML formatted file (MZML)Download file4.67 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 ]