| SpectraBase Spectrum ID |
HdLw1mxCiLV |
| Name |
FAHFA 22:3/17:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
598.496110601 u |
| Formula |
C39H66O4 |
| InChI |
InChI=1S/C39H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-32-36-39(42)43-37(33-29-25-23-10-8-6-4-2)34-30-27-28-31-35-38(40)41/h10-12,14-15,17-18,23,29,33,37H,3-9,13,16,19-22,24-28,30-32,34-36H2,1-2H3,(H,40,41)/b12-11-,15-14-,18-17-,23-10-,33-29- |
| InChIKey |
PQJCRFFIPPCOSZ-MNWIFKDBNA-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 |
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(CCCCCCC(O)=O)\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
