Predicted LC-MS/MS Spectrum - 20V, Positive (HMDB0033592)
Spectrum Details
| HMDB ID: | HMDB0033592 |
|---|---|
| Compound name: | (R)C(S)S-Alliin |
| Spectrum type: | Predicted LC-MS/MS Spectrum - 20V, Positive |
| Splash Key: | splash10-0006-9100000000-a5db6938dd6bc4d086ac |
| 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 |
|---|---|
| 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 Description | Download | |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 235 Bytes |
| Peak assignments (TSV) | Download file | 442 Bytes |
| mzML formatted file (MZML) | Download file | 4.33 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 ]