Predicted GC-MS Spectrum - C.I. Food Black 2 GC-MS (TBDMS_1_2) - 70eV, Positive (HMDB0033393)
Spectrum Details
| HMDB ID: | HMDB0033393 |
|---|---|
| Compound Name: | C.I. Food Black 2 |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=CC=C(/N=N/C3=C(S(=O)(=O)O)C=C4C=C(S(=O)(=O)O)C(N)=CC4=C3O)C3=CC(S(=O)(=O)O)=CC=C23)C=C1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - C.I. Food Black 2 GC-MS (TBDMS_1_2) - 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: | C26H19N5O13S4 |
| Molecular Weight (Monoisotopic Mass): | 736.9862 Da |
| Derivative Type: | TBDMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=CC=C(/N=N/C3=C(S(=O)(=O)O)C=C4C=C(S(=O)(=O)O)C(N)=CC4=C3O)C3=CC(S(=O)(=O)O)=CC=C23)C=C1)
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 | 4.66 KB |
References
Not Available