Predicted LC-MS/MS Spectrum - 40V, Negative (T3D1661)
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 Description | Download | |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 38 Bytes |
| Peak assignments (TSV) | Download file | 53 Bytes |
| mzML formatted file (MZML) | Download file | 4.06 KB |
References
- 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 ]