Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (T3D4790)
Spectrum Details
T3DB ID: | T3D4790 |
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Compound Name: | Estriol |
Derivative IUPAC Name: | (1R,2R,3aS,3bR,9bS,11aS)-11a-methyl-1-[(trimethylsilyl)oxy]-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-2,7-diol |
Derivative SMILES: | C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[Si](C)(C)C |
Derivative InChIKey: | InChIKey=MTPYVNSBKVBBEN-YQPXSLGVSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 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 |
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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: | C18H24O3 |
Molecular Weight (Monoisotopic Mass): | 288.1725 Da |
Derivative Type: | TMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[Si](C)(C)C)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 746 Bytes |
mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available