| SpectraBase Spectrum ID |
3WGRNLWoXr4 |
| Name |
FAHFA 22:6/13:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
538.402210215 u |
| Formula |
C35H54O4 |
| InChI |
InChI=1S/C35H54O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-35(38)39-33(29-25-6-4-2)30-26-23-24-27-31-34(36)37/h5,7,9-10,12-13,15-16,18-19,21-22,25,29,33H,3-4,6,8,11,14,17,20,23-24,26-28,30-32H2,1-2H3,(H,36,37)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21-,29-25- |
| InChIKey |
WRZGHZHSZJUOSS-VWTPVYGUNA-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 |
CCC\C=C/C(CCCCCCC(O)=O)OC(=O)CC\C=C/C\C=C/C\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 |
