| SpectraBase Spectrum ID |
3vLAx0l17ot |
| Name |
FAHFA 18:4/23:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
628.543060794 u |
| Formula |
C41H72O4 |
| InChI |
InChI=1S/C41H72O4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-30-34-38-41(44)45-39(36-32-28-26-29-33-37-40(42)43)35-31-27-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21,23,39H,3-4,6,8-10,12,14-16,19-20,22,24-38H2,1-2H3,(H,42,43)/b7-5-,13-11-,18-17-,23-21- |
| InChIKey |
AGCUXXAUJAKQQB-OBOKPCTLNA-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 |
CCCCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CCCC\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 |
