| SpectraBase Spectrum ID |
HftEmadQOPH |
| Name |
FAHFA 23:0/22:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
686.621311116 u |
| Formula |
C45H82O4 |
| InChI |
InChI=1S/C45H82O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-34-38-42-45(48)49-43(40-36-32-30-33-37-41-44(46)47)39-35-31-28-26-24-14-12-10-8-6-4-2/h12,14,26,28,35,39,43H,3-11,13,15-25,27,29-34,36-38,40-42H2,1-2H3,(H,46,47)/b14-12-,28-26-,39-35- |
| InChIKey |
OXKMFUMDNLYTFQ-LEWBSDJGNA-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 |
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC(O)=O)\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 |
