| SpectraBase Compound ID | 253qwmDEwhV |
|---|---|
| InChI | InChI=1S/C50H96O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-39-43-47-50(53)54-48(45-41-37-35-38-42-46-49(51)52)44-40-36-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h20-21,48H,3-19,22-47H2,1-2H3,(H,51,52)/b21-20- |
| InChIKey | XACXMRSWXSZVHX-MRCUWXFGNA-N |
| Mol Weight | 761.3 g/mol |
| Molecular Formula | C50H96O4 |
| Exact Mass | 760.730862 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9aZdg6rjQ0A |
|---|---|
| Name | FAHFA 24:1/26:0 |
| Classification | Fatty acyls [FA] |
| Comments | Fatty acid ester of hydroxyl fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 760.730861567 u |
| Formula | C50H96O4 |
| InChI | InChI=1S/C50H96O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-39-43-47-50(53)54-48(45-41-37-35-38-42-46-49(51)52)44-40-36-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h20-21,48H,3-19,22-47H2,1-2H3,(H,51,52)/b21-20- |
| InChIKey | XACXMRSWXSZVHX-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 | CCCCCCCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |