| SpectraBase Compound ID | 3DtOM7Grt1r |
|---|---|
| InChI | InChI=1S/C53H102O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-42-46-50-53(56)57-51(48-44-40-38-41-45-49-52(54)55)47-43-39-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h21-22,51H,3-20,23-50H2,1-2H3,(H,54,55)/b22-21- |
| InChIKey | WQMGMWLKXIKURM-DQRAZIAONA-N |
| Mol Weight | 803.4 g/mol |
| Molecular Formula | C53H102O4 |
| Exact Mass | 802.777812 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | C3wSePpdw88 |
|---|---|
| Name | FAHFA 26:1/27:0 |
| Classification | Fatty acyls [FA] |
| Comments | Fatty acid ester of hydroxyl fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 802.777811760 u |
| Formula | C53H102O4 |
| InChI | InChI=1S/C53H102O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-42-46-50-53(56)57-51(48-44-40-38-41-45-49-52(54)55)47-43-39-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h21-22,51H,3-20,23-50H2,1-2H3,(H,54,55)/b22-21- |
| InChIKey | WQMGMWLKXIKURM-DQRAZIAONA-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 | CCCCCCCCCCCCCCCCCCC(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 |