Spectrum Details
T3DB ID:T3D2791
Compound Name:Epirubicin
Derivative IUPAC Name:(8S,10S)-10-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-8-(2-hydroxyacetyl)-1-methoxy-6,11-bis[(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)[C@@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O
Derivative InChIKey:InChIKey=PNRDSWXCTAIJIY-XUXXXMLGSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-0ff0-9800335000-532e07e6705247206510
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:C33H45NO11Si2
Molecular Weight (Monoisotopic Mass):687.253 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV 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)[C@@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file755 Bytes
Generated list of m/z values for the spectrum (TXT)Download file755 Bytes
mzML formatted file (MZML)Download file4.68 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 ]