Spectrum Details
MiMe ID:MMDBc0030319
Compound Name:L-Threonine O-3-phosphate
Derivative IUPAC Name:{[(2R,3S)-3-amino-4-oxo-4-[(trimethylsilyl)oxy]butan-2-yl]oxy}phosphonic acid
Derivative SMILES:C[C@@H](OP(=O)(O)O)[C@H](N)C(=O)O[Si](C)(C)C
Derivative InChIKey:InChIKey=KKMHFBFHORFELF-RITPCOANSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-0002-9110000000-0b27bac67efac2895d49
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:C7H18NO6PSi
Molecular Weight (Monoisotopic Mass):271.064 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[C@@H](OP(=O)(O)O)[C@H](N)C(=O)O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file754 Bytes
Generated list of m/z values for the spectrum (TXT)Download file754 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 ]