| SpectraBase Spectrum ID |
3obPeZEun01 |
| Name |
FAHFA 27:0/22:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
744.699561438 u |
| Formula |
C49H92O4 |
| InChI |
InChI=1S/C49H92O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-38-42-46-49(52)53-47(44-40-36-34-37-41-45-48(50)51)43-39-35-32-30-28-14-12-10-8-6-4-2/h12,14,30,32,47H,3-11,13,15-29,31,33-46H2,1-2H3,(H,50,51)/b14-12-,32-30- |
| InChIKey |
PHDKDRTXUNYLSM-ATZFKGNKNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC(O)=O)CCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
