Predicted LC-MS/MS Spectrum - 20V, Negative (HMDB0247447)
Spectrum Details
| HMDB ID: | HMDB0247447 |
|---|---|
| Compound name: | 8-Mercaptooctanoic acid |
| Spectrum type: | Predicted LC-MS/MS Spectrum - 20V, Negative |
| Splash Key: | splash10-056u-1900000000-a460a1647dba316e21aa |
| 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: | C8H16O2S |
| Molecular Weight (Monoisotopic Mass): | 176.0871 Da |
Documentation
| Document Description | Download | |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 202 Bytes |
| Peak assignments (TSV) | Download file | 366 Bytes |
| mzML formatted file (MZML) | Download file | 4.28 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 ]