Spectrum Details
T3DB ID:T3D2953
Compound Name:Doxorubicin
Derivative IUPAC Name:(8S,10S)-6,8-dihydroxy-10-{[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(trimethylsilyl)amino]oxan-2-yl]oxy}-8-(2-hydroxyacetyl)-1-methoxy-11-[(trimethylsilyl)oxy]-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
Derivative SMILES:COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O
Derivative InChIKey:InChIKey=RBYINKYLEZZUFI-OVXXNVJUSA-N
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:C27H29NO11
Molecular Weight (Monoisotopic Mass):543.1741 Da
Derivative Type:TMS_2_6
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file755 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available