| SpectraBase Compound ID | Hw2cpxcyjhj |
|---|---|
| InChI | InChI=1S/C40H76O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33-37-40(43)44-38(34-30-6-4-2)35-31-28-29-32-36-39(41)42/h30,34,38H,3-29,31-33,35-37H2,1-2H3,(H,41,42)/b34-30- |
| InChIKey | DZSYDVUREAWPHX-BVNFUTIRNA-N |
| Mol Weight | 621.0 g/mol |
| Molecular Formula | C40H76O4 |
| Exact Mass | 620.574361 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 | 6OIAFBlM5yJ |
|---|---|
| Name | FAHFA 27:0/13:1 |
| Classification | Fatty acyls [FA] |
| Comments | Fatty acid ester of hydroxyl fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 620.574360923 u |
| Formula | C40H76O4 |
| InChI | InChI=1S/C40H76O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33-37-40(43)44-38(34-30-6-4-2)35-31-28-29-32-36-39(41)42/h30,34,38H,3-29,31-33,35-37H2,1-2H3,(H,41,42)/b34-30- |
| InChIKey | DZSYDVUREAWPHX-BVNFUTIRNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC(O)=O)\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |