| SpectraBase Spectrum ID |
4DavEsAXoFJ |
| Name |
FAHFA 21:2/24:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
680.574360923 u |
| Formula |
C45H76O4 |
| InChI |
InChI=1S/C45H76O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-34-38-42-45(48)49-43(40-36-32-30-33-37-41-44(46)47)39-35-31-28-26-24-22-16-14-12-10-8-6-4-2/h6,8,12-15,18-19,22,24,28,31,43H,3-5,7,9-11,16-17,20-21,23,25-27,29-30,32-42H2,1-2H3,(H,46,47)/b8-6-,14-12-,15-13-,19-18-,24-22-,31-28- |
| InChIKey |
CLGWPNGRTGOGLT-GXDBNNDWNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC(CCCCCCCC(O)=O)CC\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 |
