Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0012722)
Spectrum Details
| MiMe ID: | MMDBc0012722 |
|---|---|
| Compound Name: | Neoergosterol |
| Derivative IUPAC Name: | {[(3aR,7S,11aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-11a-methyl-1H,2H,3H,3aH,6H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}trimethylsilane |
| Derivative SMILES: | CC(C)[C@@H](C)/C=C/[C@@H](C)C1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C)CCC4=C3CC[C@]12C |
| Derivative InChIKey: | InChIKey=ITPJSZMGWOGMNS-KTRDPJQLSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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: | C27H40O |
| Molecular Weight (Monoisotopic Mass): | 380.3079 Da |
| Derivative Type: | TMS_1_1 |
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 | 776 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References