Spectrum Details
T3DB ID:T3D4808
Compound Name:Fluorescein
Derivative IUPAC Name:3',6'-bis[(trimethylsilyl)oxy]-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one
Derivative SMILES:C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C)=CC=C1C21OC(=O)C2=CC=CC=C21
Derivative InChIKey:InChIKey=YIUPAUBEJBEEQC-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-00di-6209500000-ab23980f2cb4a151abfd
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:C26H28O5Si2
Molecular Weight (Monoisotopic Mass):476.148 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C)=CC=C1C21OC(=O)C2=CC=CC=C21)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file748 Bytes
Generated list of m/z values for the spectrum (TXT)Download file748 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 ]