| SpectraBase Compound ID | JyzSOcjmn8B |
|---|---|
| InChI | InChI=1S/C28H52O4/c1-3-5-7-8-9-10-11-12-13-15-19-22-26(32-28(31)25-18-6-4-2)23-20-16-14-17-21-24-27(29)30/h12-13,26H,3-11,14-25H2,1-2H3,(H,29,30)/b13-12- |
| InChIKey | DSKZOEDCZHTIRI-SEYXRHQNNA-N |
| Mol Weight | 452.7 g/mol |
| Molecular Formula | C28H52O4 |
| Exact Mass | 452.38656 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EqQurdHbcgY |
|---|---|
| Name | FAHFA 6:0/22:1 |
| Classification | Fatty acyls [FA] |
| Comments | Fatty acid ester of hydroxyl fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 452.386560150 u |
| Formula | C28H52O4 |
| InChI | InChI=1S/C28H52O4/c1-3-5-7-8-9-10-11-12-13-15-19-22-26(32-28(31)25-18-6-4-2)23-20-16-14-17-21-24-27(29)30/h12-13,26H,3-11,14-25H2,1-2H3,(H,29,30)/b13-12- |
| InChIKey | DSKZOEDCZHTIRI-SEYXRHQNNA-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 | CCCCCCCC\C=C/CCCC(CCCCCCCC(O)=O)OC(=O)CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |