Spectrum Details
T3DB ID:T3D3604
Compound Name:Gliotoxin
Derivative IUPAC Name:11-(hydroxymethyl)-15-methyl-7-[(trimethylsilyl)oxy]-12,13-dithia-9,15-diazatetracyclo[9.2.2.0¹,⁹.0³,⁸]pentadeca-3,5-diene-10,14-dione
Derivative SMILES:CN1C(=O)C23CC4=CC=CC(O[Si](C)(C)C)C4N2C(=O)C1(CO)SS3
Derivative InChIKey:InChIKey=XMAGZYXWYTVCGZ-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:C13H14N2O4S2
Molecular Weight (Monoisotopic Mass):326.0395 Da
Derivative Type:TMS_1_1
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CN1C(=O)C23CC4=CC=CC(O[Si](C)(C)C)C4N2C(=O)C1(CO)SS3)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file754 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available