| SpectraBase Spectrum ID |
4Q86h4ylTEI |
| Name |
FAHFA 16:1/16:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
502.402210215 u |
| Formula |
C32H54O4 |
| InChI |
InChI=1S/C32H54O4/c1-3-5-7-9-10-11-12-13-14-15-16-21-25-29-32(35)36-30(26-22-18-8-6-4-2)27-23-19-17-20-24-28-31(33)34/h6,8,11-12,22-23,26-27,30H,3-5,7,9-10,13-21,24-25,28-29H2,1-2H3,(H,33,34)/b8-6-,12-11-,26-22-,27-23- |
| InChIKey |
DPBNOFHVOHLANQ-WGCNJLGDNA-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/CCCCCCCC(=O)OC(\C=C/CCCCCC(O)=O)\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
