Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (MMDBc0025028)
Spectrum Details
| MiMe ID: | MMDBc0025028 |
|---|---|
| Compound Name: | (4′E,1S,6S,7R,10S,6′S,7′R)-aspergilloid A |
| Derivative IUPAC Name: | trimethylsilyl (5aS,6R,9S,9aS)-9-hydroxy-9-({[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylate |
| Derivative SMILES: | CC(C)[C@H]1CCC2=C(C(=O)OC2)[C@@H]1/C=C(\CO)C(=O)OC[C@]1(O)CC[C@H](C(C)C)[C@H]2C=C(C(=O)O[Si](C)(C)C)COC(=O)[C@@H]21 |
| Derivative InChIKey: | InChIKey=WAXJSOJTOAQWEV-LPFQTMFXSA-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: | C30H40O10 |
| Molecular Weight (Monoisotopic Mass): | 560.2621 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