| SpectraBase Spectrum ID |
3vrOpkXDpKn |
| Name |
FAHFA 22:6/20:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
632.480460537 u |
| Formula |
C42H64O4 |
| InChI |
InChI=1S/C42H64O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-31-35-39-42(45)46-40(36-32-28-24-12-10-8-6-4-2)37-33-29-26-27-30-34-38-41(43)44/h5-8,11-13,15-16,18-19,21-22,24-25,31-32,36,40H,3-4,9-10,14,17,20,23,26-30,33-35,37-39H2,1-2H3,(H,43,44)/b7-5-,8-6-,13-11-,16-15-,19-18-,22-21-,24-12-,31-25-,36-32- |
| InChIKey |
VYVYFUIPWVYNIM-RZRAISKCNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC(CCCCCCCCC(O)=O)\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 |
