Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive (T3D3604)
Spectrum Details
| T3DB ID: | T3D3604 |
|---|---|
| Compound Name: | Gliotoxin |
| Derivative IUPAC Name: | 7-[(tert-butyldimethylsilyl)oxy]-11-(hydroxymethyl)-15-methyl-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(C)(C)C)C4N2C(=O)C1(CO)SS3 |
| Derivative InChIKey: | InChIKey=SKKZTRHNKQMAAF-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_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: | TBDMS_1_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CN1C(=O)C23CC4=CC=CC(O[Si](C)(C)C(C)(C)C)C4N2C(=O)C1(CO)SS3)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 748 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available