| SpectraBase Spectrum ID |
44VDSRVae7W |
| Name |
FAHFA 3:0/26:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
464.386560150 u |
| Formula |
C29H52O4 |
| InChI |
InChI=1S/C29H52O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-27(33-29(32)4-2)25-22-19-17-20-23-26-28(30)31/h10-11,13-14,27H,3-9,12,15-26H2,1-2H3,(H,30,31)/b11-10-,14-13- |
| InChIKey |
XHBMWBHIYMQWAG-XVTLYKPTNA-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 |
CCCCCCC\C=C/C\C=C/CCCCCC(CCCCCCCC(O)=O)OC(=O)CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
