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Spectrum Details
HMDB ID:HMDB0130069
Compound Name:{[1-hydroxy-1-(1-oxo-1H-isochromen-3-yl)butan-2-yl]oxy}sulfonic acid
Derivative IUPAC Name:Not Available
Derivative SMILES:CCC(OS(=O)(=O)O)C(O[Si](C)(C)C)C1=CC2=CC=CC=C2C(=O)O1
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - {[1-hydroxy-1-(1-oxo-1H-isochromen-3-yl)butan-2-yl]oxy}sulfonic acid GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-0002-5392000000-471c8edb46827b63c151
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:C16H22O7SSi
Molecular Weight (Monoisotopic Mass):386.086 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CCC(OS(=O)(=O)O)C(O[Si](C)(C)C)C1=CC2=CC=CC=C2C(=O)O1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file755 Bytes
Generated list of m/z values for the spectrum (TXT)Download file755 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 ]