| SpectraBase Spectrum ID |
6iJTkPs3i1o |
| Name |
VAE 22:2 |
| Classification |
Prenol Lipids [PR] |
| Comments |
Vitamin A fatty acid ester |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
604.521931428 u |
| Formula |
C42H68O2 |
| InChI |
InChI=1S/C42H68O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31-41(43)44-36-34-38(3)29-26-28-37(2)32-33-40-39(4)30-27-35-42(40,5)6/h11-12,14-15,26,28-29,32-34H,7-10,13,16-25,27,30-31,35-36H2,1-6H3/b12-11-,15-14-,29-26?,33-32?,37-28?,38-34? |
| InChIKey |
LWYVOBOSMSMRRX-FCTLBIBSSA-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 |
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=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 |
