Spectrum Details
T3DB ID:T3D2534
Compound Name:Bufotenin
Derivative IUPAC Name:dimethyl(2-{5-[(trimethylsilyl)oxy]-1H-indol-3-yl}ethyl)amine
Derivative SMILES:CN(C)CCC1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12
Derivative InChIKey:InChIKey=XXUYWQAQGMCDRE-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-0a4i-9130000000-7bbf336895ab1b156223
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:C15H24N2OSi
Molecular Weight (Monoisotopic Mass):276.166 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CN(C)CCC1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12)
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 file4.68 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 ]