| SpectraBase Spectrum ID |
9YYagAcd2i7 |
| Name |
FAHFA 27:0/24:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
772.730861567 u |
| Formula |
C51H96O4 |
| InChI |
InChI=1S/C51H96O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-48-51(54)55-49(46-42-38-36-39-43-47-50(52)53)45-41-37-34-32-30-28-16-14-12-10-8-6-4-2/h16,28,32,34,49H,3-15,17-27,29-31,33,35-48H2,1-2H3,(H,52,53)/b28-16-,34-32- |
| InChIKey |
UCHXHNNZALQAMS-CDUSPSNSNA-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(CCCCCCCC(O)=O)CCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
