Spectrum Details
T3DB ID:T3D2669
Compound Name:Zoledronate
Derivative IUPAC Name:[2-(1H-imidazol-1-yl)-1-phosphono-1-[(trimethylsilyl)oxy]ethyl]phosphonic acid
Derivative SMILES:C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O)P(=O)(O)O
Derivative InChIKey:InChIKey=PRCDWGJPHRJPAO-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-0089-9010000000-350e054fb0333ac6c489
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:C8H18N2O7P2Si
Molecular Weight (Monoisotopic Mass):344.036 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O)P(=O)(O)O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file744 Bytes
Generated list of m/z values for the spectrum (TXT)Download file744 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 ]