Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive (MMDBc0006601)
Spectrum Details
| MiMe ID: | MMDBc0006601 |
|---|---|
| Compound Name: | Sorbicillactone B |
| Derivative IUPAC Name: | (2E)-4-{[(3S,3aR,7aS)-4-[(4E)-hex-4-enoyl]-3,6,7a-trimethyl-2-oxo-5,7-bis[(trimethylsilyl)oxy]-2,3,3a,7a-tetrahydro-1-benzofuran-3-yl]imino}-4-[(trimethylsilyl)oxy]but-2-enoic acid |
| Derivative SMILES: | C/C=C/CCC(=O)C1=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)[C@@]2(C)OC(=O)[C@@](C)(N=C(/C=C/C(=O)O)O[Si](C)(C)C)[C@@H]12 |
| Derivative InChIKey: | InChIKey=WVAMPYYQPRTRLI-HYXNYELRSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_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: | C21H25NO8 |
| Molecular Weight (Monoisotopic Mass): | 419.158 Da |
| Derivative Type: | TMS_3_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