Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0019976)
Spectrum Details
| MiMe ID: | MMDBc0019976 |
|---|---|
| Compound Name: | 3β,4α-dihydroxy-26-methoxyergosta-7,24(28)-dien-6-one |
| Derivative IUPAC Name: | (1R,3aR,5aR,6S,7S,9aR,9bR,11aR)-6-hydroxy-1-[(2R)-7-methoxy-6-methyl-5-methylideneheptan-2-yl]-9a,11a-dimethyl-7-[(trimethylsilyl)oxy]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-one |
| Derivative SMILES: | C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4[C@H](O)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)COC |
| Derivative InChIKey: | InChIKey=VXZLSTJCWRCSLL-IJRXSUIGSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 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: | C29H46O4 |
| Molecular Weight (Monoisotopic Mass): | 458.3396 Da |
| Derivative Type: | TMS_1_2 |
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 | 780 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References