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Spectrum Details
HMDB ID:HMDB0032801
Compound Name:4-Hydroxybenzyl isothiocyanate rhamnoside
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-03di-3942370000-1fe633044ead93f36592 View in MoNA
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:C23H41NO5SSi3
Molecular Weight (Monoisotopic Mass):527.201 Da
Molecular Weight (Avergae Mass):527.908 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC1OC(OC2=CC=C(CN=C=S)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)
Documentation
Document DescriptionDownload
List of m/z values for the spectrumDownload file
Generated list of m/z values for the spectrumDownload file
mzML formatted fileDownload file
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 ]