| SpectraBase Spectrum ID |
CpE68E13Bpo |
| Name |
FAHFA 26:2/26:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
784.730861567 u |
| Formula |
C52H96O4 |
| InChI |
InChI=1S/C52H96O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-49-52(55)56-50(47-43-39-37-40-44-48-51(53)54)46-42-38-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h15,17,20-21,29,31,50H,3-14,16,18-19,22-28,30,32-49H2,1-2H3,(H,53,54)/b17-15-,21-20-,31-29- |
| InChIKey |
XJQCNKREALRQHU-LFIBJYIJNA-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(=O)CCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
