Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0019271)
Spectrum Details
| MiMe ID: | MMDBc0019271 |
|---|---|
| Compound Name: | 1beta,7beta-Dihydroxydehydroabietic acid |
| Derivative IUPAC Name: | (1R,4R,4aS,9S,10aR)-4-hydroxy-1,4a-dimethyl-7-(propan-2-yl)-9-[(trimethylsilyl)oxy]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid |
| Derivative SMILES: | CC(C)C1=CC=C2C(=C1)[C@@H](O[Si](C)(C)C)C[C@@H]1[C@]2(C)[C@H](O)CC[C@@]1(C)C(=O)O |
| Derivative InChIKey: | InChIKey=UMEHQPTZBQEYNN-ZYSLNFODSA-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: | C20H28O4 |
| Molecular Weight (Monoisotopic Mass): | 332.1988 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 | 773 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References