Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive (T3D4916)
Spectrum Details
| T3DB ID: | T3D4916 |
|---|---|
| Compound Name: | Fast green FCF |
| Derivative IUPAC Name: | 3-({[(1E,4E)-4-[(3-{[(tert-butyldimethylsilyl)oxy]sulfonyl}-4-hydroxyphenyl)(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulfonate |
| Derivative SMILES: | CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=C(O)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)C=C1 |
| Derivative InChIKey: | InChIKey=PBUAXYALBRTMGX-UHFFFAOYSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 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: | C37H36N2O10S3 |
| Molecular Weight (Monoisotopic Mass): | 764.1532 Da |
| Derivative Type: | TBDMS_1_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)[O-])=C3)C=C2)C2=CC=C(O)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)C=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 746 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available