Spectrum Details
FooDB ID:FDB027508
Compound Name:Estriol 3-sulfate 16-glucuronide
Derivative IUPAC Name:Not Available
Derivative SMILES:C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 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:C24H32O12S
Molecular Weight (Monoisotopic Mass):544.1614 Da
Derivative Type:TMS_2_6
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O)
Documentation
Document DescriptionDownload
List of m/z values for the spectrumDownload file
mzML formatted fileDownload file
References
Not Available