| SpectraBase Spectrum ID |
5F23vYnbDdi |
| Name |
FAHFA 7:0/20:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
432.323959893 u |
| Formula |
C27H44O4 |
| InChI |
InChI=1S/C27H44O4/c1-3-5-7-9-10-11-12-13-14-15-17-21-25(22-18-16-19-23-26(28)29)31-27(30)24-20-8-6-4-2/h5,7,10-11,13-14,17,21,25H,3-4,6,8-9,12,15-16,18-20,22-24H2,1-2H3,(H,28,29)/b7-5-,11-10-,14-13-,21-17- |
| InChIKey |
SJLPWAFZCVCAGD-LHHALOHMNA-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(=O)OC(CCCCCC(O)=O)\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 |
