| SpectraBase Spectrum ID |
40XSuAybnA2 |
| Name |
FAHFA 22:4/27:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
740.668261310 u |
| Formula |
C49H88O4 |
| InChI |
InChI=1S/C49H88O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-38-42-46-49(52)53-47(44-40-36-34-37-41-45-48(50)51)43-39-35-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,47H,3-4,6,8-10,12,14-16,18,20-21,24-46H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22- |
| InChIKey |
ANENOGLLBKWPOA-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)CCCCCCCC\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 |
