| SpectraBase Spectrum ID |
9LCTMIAggla |
| Name |
FAHFA 4:0/24:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
446.339609957 u |
| Formula |
C28H46O4 |
| InChI |
InChI=1S/C28H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-16-19-23-26(32-28(31)22-4-2)24-20-17-15-18-21-25-27(29)30/h5-6,8-9,11-12,14,16,26H,3-4,7,10,13,15,17-25H2,1-2H3,(H,29,30)/b6-5-,9-8-,12-11-,16-14- |
| InChIKey |
ZSRKTYLNVSFKJO-PNBXSEQMNA-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 |
CCCC(=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 |
