Spectrum Details
MiMe ID:MMDBc0029821
Compound Name:Biotinyl-5'-AMP
Derivative IUPAC Name:{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}({5-[(4S)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)phosphinic acid
Derivative SMILES:C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OC(=O)CCCC[C@@H]2SCC3NC(=O)NC32)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O
Derivative InChIKey:InChIKey=ROTFVAAUVUXRRG-DBXZCQSJSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-00kb-9733703000-98bae5a17ded03704629
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:C23H36N7O9PSSi
Molecular Weight (Monoisotopic Mass):645.18 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OC(=O)CCCC[C@@H]2SCC3NC(=O)NC32)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)
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 file4.67 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 ]