| SpectraBase Spectrum ID |
F1BoD9sxGnR |
| Name |
FAHFA 26:4/27:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
796.730861567 u |
| Formula |
C53H96O4 |
| InChI |
InChI=1S/C53H96O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-42-46-50-53(56)57-51(48-44-40-38-41-45-49-52(54)55)47-43-39-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,51H,3-4,6,8-10,12,14-16,18,20-21,24-50H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,23-22- |
| InChIKey |
AIOJDFJLXAOBIO-YZVDMUQZNA-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 |
CCCCCCCCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CCCCCCCCCCCC\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 |
