| SpectraBase Spectrum ID |
3MMgYJuwOXl |
| Name |
FAHFA 22:6/16:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
580.449160408 u |
| Formula |
C38H60O4 |
| InChI |
InChI=1S/C38H60O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-31-35-38(41)42-36(32-28-24-10-8-6-4-2)33-29-26-27-30-34-37(39)40/h5,7,11-12,14-15,17-18,20-21,23,25,28,32,36H,3-4,6,8-10,13,16,19,22,24,26-27,29-31,33-35H2,1-2H3,(H,39,40)/b7-5-,12-11-,15-14-,18-17-,21-20-,25-23-,32-28- |
| InChIKey |
WLCNPVMJQVWCGV-NUDGANHWNA-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(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 |
