Hmdb loader
Spectrum Details
HMDB ID:HMDB0010345
Compound Name:Aldosterone 18-glucuronide
Derivative IUPAC Name:Not Available
Derivative SMILES:C[C@]12CCC(=O)C=C1CCC1C3CC[C@H](C(=O)CO[Si](C)(C)C)C34C[C@@H](OC4O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C12
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - Aldosterone 18-glucuronide GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-01ba-3523019000-db1849d7bc6d8d89f58e
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:C33H52O11Si2
Molecular Weight (Monoisotopic Mass):680.305 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[C@]12CCC(=O)C=C1CCC1C3CC[C@H](C(=O)CO[Si](C)(C)C)C34C[C@@H](OC4O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C12)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file756 Bytes
Generated list of m/z values for the spectrum (TXT)Download file756 Bytes
mzML formatted file (MZML)Download file4.66 KB
References
  1. Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]