Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (MMDBc0054352)
Spectrum Details
| MiMe ID: | MMDBc0054352 |
|---|---|
| Compound Name: | aurasperone B |
| Derivative IUPAC Name: | 10-{2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-2H,3H,4H-naphtho[2,3-b]pyran-7-yl}-2-hydroxy-6,8-dimethoxy-2-methyl-5-[(trimethylsilyl)oxy]-2H,3H,4H-naphtho[2,3-b]pyran-4-one |
| Derivative SMILES: | COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(OC)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C1 |
| Derivative InChIKey: | InChIKey=QLBPZJFXRZPBDU-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-03di-0000009000-2e8ff5bce6bf50c3554b |
| 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: | C35H38O12Si |
| Molecular Weight (Monoisotopic Mass): | 678.213 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(OC)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 744 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 744 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
- Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]