| SpectraBase Spectrum ID |
59bbhggXFie |
| Name |
FAHFA 11:0/18:2 |
| 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/c1-3-5-7-9-11-13-15-19-23-27(24-20-17-18-21-25-28(30)31)33-29(32)26-22-16-14-12-10-8-6-4-2/h11,13,19,23,27H,3-10,12,14-18,20-22,24-26H2,1-2H3,(H,30,31)/b13-11-,23-19- |
| InChIKey |
VNMDEGRSQDRNIN-HULYRFHINA-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 |
CCCCCCCCCCC(=O)OC(CCCCCCC(O)=O)\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
