| SpectraBase Spectrum ID |
AhbPg1qaM2e |
| Name |
FAHFA 11:0/21:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
506.433510344 u |
| Formula |
C32H58O4 |
| InChI |
InChI=1S/C32H58O4/c1-3-5-7-9-11-13-14-18-22-26-30(27-23-19-16-17-20-24-28-31(33)34)36-32(35)29-25-21-15-12-10-8-6-4-2/h13-14,22,26,30H,3-12,15-21,23-25,27-29H2,1-2H3,(H,33,34)/b14-13-,26-22- |
| InChIKey |
XONIULOPUGNRQS-IWUWKJKRNA-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 |
CCCCCCCCCCC(=O)OC(CCCCCCCCC(O)=O)\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
