Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive (T3D4668)
Spectrum Details
T3DB ID: | T3D4668 |
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Compound Name: | Estradiol |
Derivative IUPAC Name: | {[(1S,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-yl]oxy}(tert-butyl)dimethylsilane |
Derivative SMILES: | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12 |
Derivative InChIKey: | InChIKey=JFLALYDXWVIVJI-KACYJRNJSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_2_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 |
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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: | C18H24O2 |
Molecular Weight (Monoisotopic Mass): | 272.1776 Da |
Derivative Type: | TBDMS_2_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@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12)
Documentation
Document Description | Download | File Size |
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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