Hmdb loader
Spectrum Details
HMDB ID:HMDB0029368
Compound Name:Saxitoxin
Derivative IUPAC Name:Not Available
Derivative SMILES:C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - Saxitoxin GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-0002-5294100000-915e52718988f6d4be56
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:C16H33N7O4Si2
Molecular Weight (Monoisotopic Mass):443.213 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file746 Bytes
Generated list of m/z values for the spectrum (TXT)Download file746 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 ]