| SpectraBase Spectrum ID |
CA0tt1TrYhr |
| Name |
FAHFA 22:5/22:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
662.527410730 u |
| Formula |
C44H70O4 |
| InChI |
InChI=1S/C44H70O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-33-37-41-44(47)48-42(39-35-31-29-32-36-40-43(45)46)38-34-30-27-25-23-14-12-10-8-6-4-2/h5,7,11-14,16-17,19-20,22,24-25,27,34,38,42H,3-4,6,8-10,15,18,21,23,26,28-33,35-37,39-41H2,1-2H3,(H,45,46)/b7-5-,13-11-,14-12-,17-16-,20-19-,24-22-,27-25-,38-34- |
| InChIKey |
HADFWXOKCJJVKF-XMFLUIMXNA-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 |
CCCCC\C=C/C\C=C/C\C=C/C(CCCCCCCC(O)=O)OC(=O)CCCCC\C=C/C\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 |
