| SpectraBase Spectrum ID |
F00KwzVa8r4 |
| Name |
FAHFA 22:6/21:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
652.543060794 u |
| Formula |
C43H72O4 |
| InChI |
InChI=1S/C43H72O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-32-36-40-43(46)47-41(38-34-30-28-31-35-39-42(44)45)37-33-29-26-24-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,27,32,41H,3-4,6,8-10,12,14-15,18,21,24-26,28-31,33-40H2,1-2H3,(H,44,45)/b7-5-,13-11-,17-16-,20-19-,23-22-,32-27- |
| InChIKey |
NUFRRFHRPDSDOJ-LMLSULMRNA-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 |
CCCCCCCCCCCCC(CCCCCCCC(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 |
