| SpectraBase Spectrum ID |
1AflPKYdQWY |
| Name |
FAHFA 22:5/24:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
694.590010988 u |
| Formula |
C46H78O4 |
| InChI |
InChI=1S/C46H78O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-35-39-43-46(49)50-44(41-37-33-31-34-38-42-45(47)48)40-36-32-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26-27,29,44H,3-4,6,8-10,12,14-16,19,22-23,25,28,30-43H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,29-27- |
| InChIKey |
BVRXGVOWYCXFIB-OKDCKYCANA-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/CCCC(CCCCCCCC(O)=O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
