| SpectraBase Spectrum ID |
AlaeO1ZJ7tp |
| Name |
VAE 24:2 |
| Classification |
Prenol Lipids [PR] |
| Comments |
Vitamin A fatty acid ester |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
632.553231556 u |
| Formula |
C44H72O2 |
| InChI |
InChI=1S/C44H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33-43(45)46-38-36-40(3)31-28-30-39(2)34-35-42-41(4)32-29-37-44(42,5)6/h13-14,16-17,28,30-31,34-36H,7-12,15,18-27,29,32-33,37-38H2,1-6H3/b14-13-,17-16-,31-28?,35-34?,39-30?,40-36? |
| InChIKey |
HPCHMHFYQNVLMD-HZKKCYBLSA-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 |
CCCCCCC\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 |
