| SpectraBase Spectrum ID |
C9CcOAqk12O |
| Name |
FAHFA 21:2/22:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
658.590010988 u |
| Formula |
C43H78O4 |
| InChI |
InChI=1S/C43H78O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-32-36-40-43(46)47-41(38-34-30-28-31-35-39-42(44)45)37-33-29-26-24-22-14-12-10-8-6-4-2/h13,15,17-18,24,26,41H,3-12,14,16,19-23,25,27-40H2,1-2H3,(H,44,45)/b15-13-,18-17-,26-24- |
| InChIKey |
UHGXBKJKWOYPQH-CSJOWCBCNA-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 |
CCCCCCCC\C=C/CCCC(CCCCCCCC(O)=O)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
