| SpectraBase Spectrum ID |
1FqjYsxhWmF |
| Name |
FAHFA 21:2/19:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
614.527410730 u |
| Formula |
C40H70O4 |
| InChI |
InChI=1S/C40H70O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-33-37-40(43)44-38(35-31-28-29-32-36-39(41)42)34-30-26-24-22-12-10-8-6-4-2/h13-14,16-17,22,24,30,34,38H,3-12,15,18-21,23,25-29,31-33,35-37H2,1-2H3,(H,41,42)/b14-13-,17-16-,24-22-,34-30- |
| InChIKey |
PQXILBMPSBQJPI-CRXRCNKNNA-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\C=C/CCCCCCCCCC(=O)OC(CCCCCCC(O)=O)\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
