| SpectraBase Compound ID | 7IDdiJapjZI |
|---|---|
| InChI | InChI=1S/C31H50O2/c1-7-8-9-10-11-12-13-14-20-30(32)33-25-23-27(3)18-15-17-26(2)21-22-29-28(4)19-16-24-31(29,5)6/h15,17-18,21-23H,7-14,16,19-20,24-25H2,1-6H3 |
| InChIKey | ZACPQYFSBRKTIZ-UHFFFAOYSA-N |
| Mol Weight | 454.7 g/mol |
| Molecular Formula | C31H50O2 |
| Exact Mass | 454.381081 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BNLUGmcNJZU |
|---|---|
| Name | VAE 11:0 |
| Classification | Prenol Lipids [PR] |
| Comments | Vitamin A fatty acid ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 454.381080848 u |
| Formula | C31H50O2 |
| InChI | InChI=1S/C31H50O2/c1-7-8-9-10-11-12-13-14-20-30(32)33-25-23-27(3)18-15-17-26(2)21-22-29-28(4)19-16-24-31(29,5)6/h15,17-18,21-23H,7-14,16,19-20,24-25H2,1-6H3 |
| InChIKey | ZACPQYFSBRKTIZ-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 | CCCCCCCCCCC(=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 |