| SpectraBase Spectrum ID |
1AXxT8uFY0X |
| Name |
FAHFA 26:4/24:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
746.621311116 u |
| Formula |
C50H82O4 |
| InChI |
InChI=1S/C50H82O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-39-43-47-50(53)54-48(45-41-37-35-38-42-46-49(51)52)44-40-36-33-31-29-27-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,27,29,33,36,48H,3-4,9-10,15-16,19,22-26,28,30-32,34-35,37-47H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,29-27-,36-33- |
| InChIKey |
BDRQEHRCGKKLIS-SQYHUEAPNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(=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 |
