Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (MMDBc0005931)
Spectrum Details
| MiMe ID: | MMDBc0005931 |
|---|---|
| Compound Name: | Aspergilol B |
| Derivative IUPAC Name: | 2-[(1S)-1-(2,4-dihydroxy-6-methylphenyl)hexyl]-1,8-dihydroxy-6-(3-hydroxy-5-methylphenoxy)-3-[(trimethylsilyl)oxy]-9,10-dihydroanthracene-9,10-dione |
| Derivative SMILES: | CCCCC[C@@H](C1=C(C)C=C(O)C=C1O)C1=C(O[Si](C)(C)C)C=C2C(=O)C3=CC(OC4=CC(C)=CC(O)=C4)=CC(O)=C3C(=O)C2=C1O |
| Derivative InChIKey: | InChIKey=MGPOJXIZUGZBCU-VWLOTQADSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_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: | C34H32O9 |
| Molecular Weight (Monoisotopic Mass): | 584.2046 Da |
| Derivative Type: | TMS_1_3 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 771 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References