Predicted GC-MS Spectrum - GC-MS (TMS_4_5) - 70eV, Positive (MMDBc0033722)
Spectrum Details
| MiMe ID: | MMDBc0033722 |
|---|---|
| Compound Name: | trans-Isohumulone |
| Derivative IUPAC Name: | (5S)-2-{3-methyl-1-[(trimethylsilyl)oxy]but-1-en-1-yl}-5-{4-methyl-1-[(trimethylsilyl)oxy]penta-1,3-dien-1-yl}-4-(3-methylbut-2-en-1-yl)-3,5-bis[(trimethylsilyl)oxy]cyclopenta-1,3-dien-1-ol |
| Derivative SMILES: | CC(C)=CC=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)C(O)=C(C(=CC(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1CC=C(C)C |
| Derivative InChIKey: | InChIKey=OSYJNPUVOOHBGA-MGBGTMOVSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_4_5) - 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: | C21H30O5 |
| Molecular Weight (Monoisotopic Mass): | 362.2093 Da |
| Derivative Type: | TMS_4_5 |
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 | 775 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References