Predicted LC-MS/MS Spectrum - 20V, Positive (HMDB0301629)
Spectrum Details
HMDB ID: | HMDB0301629 |
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Compound name: | 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]heptanoyl-CoA |
Spectrum type: | Predicted LC-MS/MS Spectrum - 20V, Positive |
Splash Key: | splash10-00du-9400000116-e9f3a5b00c4679d87bda |
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 |
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Collision Energy: | 20 eV |
Instrument Type: | QTOF (generic), spectrum predicted by CFM-ID |
Mass Resolution: | 0.0001 Da |
Molecular Formula: | C41H72N7O20P3S |
Molecular Weight (Monoisotopic Mass): | 1107.3766 Da |
Documentation
Document Description | Download | |
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Generated list of m/z values for the spectrum (TSV) | Download file | 1.57 KB |
Peak assignments (TSV) | Download file | 12.1 KB |
mzML formatted file (MZML) | Download file | 6.09 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 ]