| SpectraBase Spectrum ID |
9p2CTspn5hB |
| Name |
VAE 26:2 |
| Classification |
Prenol Lipids [PR] |
| Comments |
Vitamin A fatty acid ester |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
660.584531685 u |
| Formula |
C46H76O2 |
| InChI |
InChI=1S/C46H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-35-45(47)48-40-38-42(3)33-30-32-41(2)36-37-44-43(4)34-31-39-46(44,5)6/h13-14,16-17,30,32-33,36-38H,7-12,15,18-29,31,34-35,39-40H2,1-6H3/b14-13-,17-16-,33-30?,37-36?,41-32?,42-38? |
| InChIKey |
UWIPHALALHSBCW-XVEYKWANSA-N |
| Ion Polarity |
P |
| 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+Na]+ |
| SMILES |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
