| SpectraBase Spectrum ID |
8oI5TYFuHMF |
| Name |
FAHFA 13:1/26:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
604.543060794 u |
| Formula |
C39H72O4 |
| InChI |
InChI=1S/C39H72O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-25-29-33-37(34-30-26-24-27-31-35-38(40)41)43-39(42)36-32-28-23-21-14-12-10-8-6-4-2/h8,10,18-19,37H,3-7,9,11-17,20-36H2,1-2H3,(H,40,41)/b10-8-,19-18- |
| InChIKey |
RLKMOVGLTBWRNT-QRFURAJQNA-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 |
CCCCCCCCCC\C=C/CCCCCC(CCCCCCCC(O)=O)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
