Hmdb loader
Spectrum Details
HMDB ID:HMDB0006888
Compound Name:5b-Cyprinol sulfate
Derivative IUPAC Name:Not Available
Derivative SMILES:CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-03di-1411439000-e7f0ffdef09b39c6a2ea
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:C33H64O8SSi2
Molecular Weight (Monoisotopic Mass):676.386 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file757 Bytes
Generated list of m/z values for the spectrum (TXT)Download file757 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 ]