Predicted LC-MS/MS Spectrum - 20V, Negative (HMDB0242491)
Spectrum Details
HMDB ID: | HMDB0242491 |
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Compound name: | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate |
Spectrum type: | Predicted LC-MS/MS Spectrum - 20V, Negative |
Splash Key: | splash10-052g-1092000000-f277310568b5f99abf52 |
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 |
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Collision Energy: | 20 eV |
Instrument Type: | QTOF (generic), spectrum predicted by CFM-ID |
Mass Resolution: | 0.0001 Da |
Molecular Formula: | C14H19N3O5S |
Molecular Weight (Monoisotopic Mass): | 341.1045 Da |
Documentation
Document Description | Download | |
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Generated list of m/z values for the spectrum (TSV) | Download file | 1.25 KB |
Peak assignments (TSV) | Download file | 3.85 KB |
mzML formatted file (MZML) | Download file | 5.71 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 ]