Hmdb loader
Spectrum Details
HMDB ID:HMDB0015468
Compound Name:Digitoxin
Derivative IUPAC Name:Not Available
Derivative SMILES:C[C@H]1O[C@@H](O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - Digitoxin GC-MS (TBDMS_1_3) - 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:C41H64O13
Molecular Weight (Monoisotopic Mass):764.4347 Da
Derivative Type:TBDMS_1_3
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H]1O[C@@H](O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file763 Bytes
mzML formatted file (MZML)Download file4.66 KB
References
Not Available