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Spectrum Details
HMDB ID:HMDB0006744
Compound Name:3-Carboxy-1-hydroxypropylthiamine diphosphate
Derivative IUPAC Name:Not Available
Derivative SMILES:CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N1
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - 3-Carboxy-1-hydroxypropylthiamine diphosphate GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-0002-8080197000-6f52c57ca3a187968f4b
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:C22H41N4O10P2SSi2+
Molecular Weight (Monoisotopic Mass):671.155 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file753 Bytes
Generated list of m/z values for the spectrum (TXT)Download file753 Bytes
mzML formatted file (MZML)Download file4.66 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 ]