Spectrum Details
MiMe ID:MMDBc0047955
Compound Name:Lactose 6-phosphate
Derivative IUPAC Name:{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R)-4-hydroxy-5,6-bis[(trimethylsilyl)oxy]-2-{[(trimethylsilyl)oxy]methyl}oxan-3-yl]oxy}oxan-2-yl]methoxy}phosphonic acid
Derivative SMILES:C[Si](C)(C)OC[C@H]1OC(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1O
Derivative InChIKey:InChIKey=NVQIUJOTDSGJST-MCJUNXCTSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-00di-6612239000-f8594f31ddeff21305e2
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:C21H47O14PSi3
Molecular Weight (Monoisotopic Mass):638.201 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC[C@H]1OC(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file757 Bytes
Generated list of m/z values for the spectrum (TXT)Download file757 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 ]