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Spectrum Details
T3DB ID:Not Available
Compound Name:Not Available
Derivative IUPAC Name:3-methyl-5-[(2E)-2,15,18,24-tetramethyl-19-[(trimethylsilyl)oxy]-25-oxa-7-azatetracyclo[20.2.1.0⁶,¹¹.0¹¹,¹⁶]pentacosa-2,6,14,17-tetraen-14-yl]-2,5-dihydrofuran-2-one
Derivative SMILES:CC1=CC(C2=C(C)C3C=C(C)C(O[Si](C)(C)C)CCC4CC(C)C(O4)/C(C)=C/CCC4=NCCCC43CC2)OC1=O
Derivative InChIKey:InChIKey=QTCMJMAMSZWIEL-RPOPQVCSNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-0hb9-5000390000-fee203e839b6cb58df1b
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:C35H53NO4Si
Molecular Weight (Monoisotopic Mass):579.374 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC1=CC(C2=C(C)C3C=C(C)C(O[Si](C)(C)C)CCC4CC(C)C(O4)/C(C)=C/CCC4=NCCCC43CC2)OC1=O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file752 Bytes
Generated list of m/z values for the spectrum (TXT)Download file752 Bytes
mzML formatted file (MZML)Download file4.64 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 ]