| SpectraBase Compound ID | IpqosIk5y1Y |
|---|---|
| InChI | InChI=1S/C33H54O2/c1-7-8-9-10-11-12-13-14-15-16-22-32(34)35-27-25-29(3)20-17-19-28(2)23-24-31-30(4)21-18-26-33(31,5)6/h17,19-20,23-25H,7-16,18,21-22,26-27H2,1-6H3 |
| InChIKey | ISXVHSCFFVPREE-UHFFFAOYSA-N |
| Mol Weight | 482.8 g/mol |
| Molecular Formula | C33H54O2 |
| Exact Mass | 482.412381 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | oyTcT8RETu |
|---|---|
| Name | VAE 13:0 |
| Classification | Prenol Lipids [PR] |
| Comments | Vitamin A fatty acid ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 482.412380977 u |
| Formula | C33H54O2 |
| InChI | InChI=1S/C33H54O2/c1-7-8-9-10-11-12-13-14-15-16-22-32(34)35-27-25-29(3)20-17-19-28(2)23-24-31-30(4)21-18-26-33(31,5)6/h17,19-20,23-25H,7-16,18,21-22,26-27H2,1-6H3 |
| InChIKey | ISXVHSCFFVPREE-UHFFFAOYSA-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 | CCCCCCCCCCCCC(=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 |