| SpectraBase Compound ID | 4mbwmrQvlDl |
|---|---|
| InChI | InChI=1S/C51H98O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-48-51(54)55-49(46-42-38-36-39-43-47-50(52)53)45-41-37-34-32-30-28-18-16-14-12-10-8-6-4-2/h20-21,49H,3-19,22-48H2,1-2H3,(H,52,53)/b21-20- |
| InChIKey | SUQMCKQQVDJQMH-MRCUWXFGNA-N |
| Mol Weight | 775.3 g/mol |
| Molecular Formula | C51H98O4 |
| Exact Mass | 774.746512 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6cXDreb8Gw1 |
|---|---|
| Name | FAHFA 26:1/25:0 |
| Classification | Fatty acyls [FA] |
| Comments | Fatty acid ester of hydroxyl fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 774.746511632 u |
| Formula | C51H98O4 |
| InChI | InChI=1S/C51H98O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-48-51(54)55-49(46-42-38-36-39-43-47-50(52)53)45-41-37-34-32-30-28-18-16-14-12-10-8-6-4-2/h20-21,49H,3-19,22-48H2,1-2H3,(H,52,53)/b21-20- |
| InChIKey | SUQMCKQQVDJQMH-MRCUWXFGNA-N |
| Ion Polarity | N |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M-H]- |
| SMILES | CCCCCCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |