| SpectraBase Spectrum ID |
5rjFLWctHl7 |
| Name |
FAHFA 16:2/21:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
574.496110601 u |
| Formula |
C37H66O4 |
| InChI |
InChI=1S/C37H66O4/c1-3-5-7-9-11-13-14-15-16-18-20-26-30-34-37(40)41-35(31-27-23-19-17-12-10-8-6-4-2)32-28-24-21-22-25-29-33-36(38)39/h7,9,13-14,27,31,35H,3-6,8,10-12,15-26,28-30,32-34H2,1-2H3,(H,38,39)/b9-7-,14-13-,31-27- |
| InChIKey |
HRIHITITHVTNTP-CEZMHDNONA-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 |
CCCCCCCCC\C=C/C(CCCCCCCCC(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
