Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_1_4) - 70eV, Positive (HMDB0037512)
Spectrum Details
HMDB ID: | HMDB0037512 |
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Compound Name: | C.I. Food Brown 3 |
Derivative IUPAC Name: | Not Available |
Derivative SMILES: | C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=CC(CO)=C(O)C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C2O)C2=CC=CC=C12 |
Derivative InChIKey: | Not Available |
Spectrum Type: | Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_1_4) - 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 |
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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: | C27H20N4O9S2 |
Molecular Weight (Monoisotopic Mass): | 608.0672 Da |
Derivative Type: | TMS_1_4 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=CC(CO)=C(O)C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C2O)C2=CC=CC=C12)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available