Spectrum Details
T3DB ID:T3D3020
Compound Name:Mitoxantrone
Derivative IUPAC Name:1,4-bis(8,8-dimethyl-7-oxa-1,4-diaza-8-silanonan-1-yl)-5-hydroxy-8-[(trimethylsilyl)oxy]-9,10-dihydroanthracene-9,10-dione
Derivative SMILES:C[Si](C)(C)OCCNCCNC1=CC=C(NCCNCCO[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O
Derivative InChIKey:InChIKey=QURFDHGBYYHONI-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-052b-3100094000-753b733851babd16586e
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:C31H52N4O6Si3
Molecular Weight (Monoisotopic Mass):660.319 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OCCNCCNC1=CC=C(NCCNCCO[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)
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 file4.68 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 ]