| SpectraBase Spectrum ID |
6bCiU3JfFrD |
| Name |
FAHFA 26:2/21:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
714.652611245 u |
| Formula |
C47H86O4 |
| InChI |
InChI=1S/C47H86O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36-40-44-47(50)51-45(41-37-33-29-27-12-10-8-6-4-2)42-38-34-31-32-35-39-43-46(48)49/h14-15,17-18,37,41,45H,3-13,16,19-36,38-40,42-44H2,1-2H3,(H,48,49)/b15-14-,18-17-,41-37- |
| InChIKey |
KVOINPGCPHYJTH-ATIUEITHNA-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 |
CCCCCCCCC\C=C/C(CCCCCCCCC(O)=O)OC(=O)CCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
