Spectrum Details
FooDB ID:FDB000558
Compound name:Alliin
Spectrum type:Predicted LC-MS/MS Spectrum - 20V, Negative
Splash Key:splash10-000i-9000000000-02c6e2c53f6107e27313
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:Negative
Collision Energy:20 eV
Instrument Type:QTOF (generic), spectrum predicted by CFM-ID
Mass Resolution:0.0001 Da
Molecular Formula:C6H11NO3S
Molecular Weight (Monoisotopic Mass):177.046 Da
Documentation
Document DescriptionDownload
Generated list of m/z values for the spectrum (TSV)Download file128 Bytes
Peak assignments (TSV)Download file219 Bytes
mzML formatted file (MZML)Download file4.18 KB
References
  1. Wang F, Liigand J, Tian S, Arndt D, Greiner R, and Wishart D. CFM-ID 4.0: More Accurate ESI MS/MS Spectral Prediction and Compound Identification. Analytical Chemistry202193 (34), 11692-11700 DOI: 10.1021/acs.analchem.1c01465 [PubMed: 34403256 ]