Spectrum Details
T3DB ID:T3D1661
Compound name:Hexamethylene diisocyanate
Spectrum type:Predicted LC-MS/MS Spectrum - 40V, Negative
Splash Key:splash10-0006-9000000000-90726b17dc36e29c5299
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:40 eV
Instrument Type:QTOF (generic), spectrum predicted by CFM-ID
Mass Resolution:0.0001 Da
Molecular Formula:C8H12N2O2
Molecular Weight (Monoisotopic Mass):168.0899 Da
Documentation
Document DescriptionDownload
Generated list of m/z values for the spectrum (TSV)Download file38 Bytes
Peak assignments (TSV)Download file53 Bytes
mzML formatted file (MZML)Download file4.06 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 ]