Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (CDB000423)
Spectrum Details
| CDB ID: | CDB000423 |
|---|---|
| Compound Name: | Cannabielsoic acid A |
| Derivative IUPAC Name: | (1R,9S,10S,13R)-10-methyl-5-pentyl-13-(prop-1-en-2-yl)-3,10-bis[(trimethylsilyl)oxy]-8-oxatricyclo[7.4.0.0²,⁷]trideca-2,4,6-triene-4-carboxylic acid |
| Derivative SMILES: | C=C(C)[C@@H]1CC[C@](C)(O[Si](C)(C)C)[C@H]2OC3=CC(CCCCC)=C(C(=O)O)C(O[Si](C)(C)C)=C3[C@H]21 |
| Derivative InChIKey: | InChIKey=ITPWLBROMTZPCZ-BXFJNEMGSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 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: | C28H46O5Si2 |
| Molecular Weight (Monoisotopic Mass): | 518.288 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C=C(C)[C@@H]1CC[C@](C)(O[Si](C)(C)C)[C@H]2OC3=CC(CCCCC)=C(C(=O)O)C(O[Si](C)(C)C)=C3[C@H]21)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available