Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive (MMDBc0007494)
Spectrum Details
| MiMe ID: | MMDBc0007494 |
|---|---|
| Compound Name: | Aspoquinolone B |
| Derivative IUPAC Name: | (3R,4R)-3-methoxy-4-(4-methoxyphenyl)-6-[(1E)-2-[(1R,2R,5S)-2,4,4-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]ethenyl]-2,4,5-tris[(trimethylsilyl)oxy]-3,4-dihydroquinoline |
| Derivative SMILES: | COC1=CC=C([C@@]2(O[Si](C)(C)C)C3=C(O[Si](C)(C)C)C(/C=C/[C@@]4(C)OC(C)(C)[C@H]5C[C@H]54)=CC=C3N=C(O[Si](C)(C)C)[C@@H]2OC)C=C1 |
| Derivative InChIKey: | InChIKey=NSWOPBZMPZZUSU-WCODCPCLSA-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: | C27H31NO6 |
| Molecular Weight (Monoisotopic Mass): | 465.2151 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 | 781 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References