| SpectraBase Spectrum ID |
BD4UPuFmnsR |
| Name |
VAE 21:1 |
| Classification |
Prenol Lipids [PR] |
| Comments |
Vitamin A fatty acid ester |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
592.521931428 u |
| Formula |
C41H68O2 |
| InChI |
InChI=1S/C41H68O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-40(42)43-35-33-37(3)28-25-27-36(2)31-32-39-38(4)29-26-34-41(39,5)6/h15-16,25,27-28,31-33H,7-14,17-24,26,29-30,34-35H2,1-6H3/b16-15-,28-25?,32-31?,36-27?,37-33? |
| InChIKey |
YCUPUHJICYMKJA-BFSPXQSISA-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+H]+ |
| SMILES |
CCCCCCCCC\C=C/CCCCCCCCCC(=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 |
