| SpectraBase Spectrum ID |
Bkrwfih370K |
| Name |
FAHFA 2:0/19:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
352.261359635 u |
| Formula |
C21H36O4 |
| InChI |
InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-13-16-20(25-19(2)22)17-14-11-12-15-18-21(23)24/h8-9,13,16,20H,3-7,10-12,14-15,17-18H2,1-2H3,(H,23,24)/b9-8-,16-13- |
| InChIKey |
CGFBUXOJAFKRIE-NJYPZRLANA-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 |
CCCCCC\C=C/C\C=C/C(CCCCCCC(O)=O)OC(C)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
