Spectrum Details
T3DB ID:T3D3062
Compound name:Calcipotriol
Spectrum type:Predicted LC-MS/MS Spectrum - 20V, Negative
Splash Key:splash10-03di-1505900000-d9fa5fd00776cc0e0e28
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:C27H40O3
Molecular Weight (Monoisotopic Mass):412.2977 Da
Documentation
Document DescriptionDownload
Generated list of m/z values for the spectrum (TSV)Download file958 Bytes
Peak assignments (TSV)Download file3.09 KB
mzML formatted file (MZML)Download file5.3 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 ]