| SpectraBase Spectrum ID |
1HrkNIxleZZ |
| Name |
FAHFA 22:3/25:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
714.652611245 u |
| Formula |
C47H86O4 |
| InChI |
InChI=1S/C47H86O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-36-40-44-47(50)51-45(42-38-34-32-35-39-43-46(48)49)41-37-33-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,45H,3-10,12,14-16,18,20,23-44H2,1-2H3,(H,48,49)/b13-11-,19-17-,22-21- |
| InChIKey |
QXITYMYAZGHTGF-WDTHWMLCNA-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 |
CCCCCCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
