| SpectraBase Spectrum ID |
5v2HcIQOzW1 |
| Name |
FAHFA 26:0/16:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
646.590010988 u |
| Formula |
C42H78O4 |
| InChI |
InChI=1S/C42H78O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35-39-42(45)46-40(36-32-28-10-8-6-4-2)37-33-30-31-34-38-41(43)44/h8,10,32,36,40H,3-7,9,11-31,33-35,37-39H2,1-2H3,(H,43,44)/b10-8-,36-32- |
| InChIKey |
SVXMPMYAYSKODY-VHXVLTNCNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC(O)=O)\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
