Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive (MMDBc0054352)
Spectrum Details
| MiMe ID: | MMDBc0054352 |
|---|---|
| Compound Name: | aurasperone B |
| Derivative IUPAC Name: | 10-{6,8-dimethoxy-2-methyl-4-oxo-2,5-bis[(trimethylsilyl)oxy]-2H,3H,4H-naphtho[2,3-b]pyran-7-yl}-2,5-dihydroxy-6,8-dimethoxy-2-methyl-2H,3H,4H-naphtho[2,3-b]pyran-4-one |
| Derivative SMILES: | COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(OC)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1 |
| Derivative InChIKey: | InChIKey=PJKPKPUDWCGMIW-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 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: | C32H30O12 |
| Molecular Weight (Monoisotopic Mass): | 606.1737 Da |
| Derivative Type: | TMS_2_6 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(OC)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available