Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive (T3D4746)
Spectrum Details
| T3DB ID: | T3D4746 |
|---|---|
| Compound Name: | Estrone |
| Derivative IUPAC Name: | (3aS,3bR,9bS,11aS)-7-[(tert-butyldimethylsilyl)oxy]-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
| Derivative InChIKey: | InChIKey=SXFKICPVHVUTMH-YOEKFXIASA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_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: | C18H22O2 |
| Molecular Weight (Monoisotopic Mass): | 270.162 Da |
| Derivative Type: | TBDMS_1_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 750 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available