| SpectraBase Spectrum ID |
H3jVjx8Wmkq |
| Name |
FAHFA 14:1/20:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
530.433510344 u |
| Formula |
C34H58O4 |
| InChI |
InChI=1S/C34H58O4/c1-3-5-7-9-11-13-14-15-17-23-27-31-34(37)38-32(28-24-20-16-12-10-8-6-4-2)29-25-21-18-19-22-26-30-33(35)36/h6,8-9,11-12,16,24,28,32H,3-5,7,10,13-15,17-23,25-27,29-31H2,1-2H3,(H,35,36)/b8-6-,11-9-,16-12-,28-24- |
| InChIKey |
PZVPBGNOIVMMDT-MNIABPJUNA-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 |
CCCC\C=C/CCCCCCCC(=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 |
