| SpectraBase Compound ID | KhwIIMDx3ti |
|---|---|
| InChI | InChI=1S/C28H52O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-27(32-26(2)29)24-21-18-16-19-22-25-28(30)31/h12-13,27H,3-11,14-25H2,1-2H3,(H,30,31)/b13-12- |
| InChIKey | AXYZKXKHRVFENI-SEYXRHQNNA-N |
| Mol Weight | 452.7 g/mol |
| Molecular Formula | C28H52O4 |
| Exact Mass | 452.38656 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | Bja3xSShiQm |
|---|---|
| Name | FAHFA 2:0/26:1 |
| 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/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-27(32-26(2)29)24-21-18-16-19-22-25-28(30)31/h12-13,27H,3-11,14-25H2,1-2H3,(H,30,31)/b13-12- |
| InChIKey | AXYZKXKHRVFENI-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 | CCCCCCCCCC\C=C/CCCCCC(CCCCCCCC(O)=O)OC(C)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |