| SpectraBase Compound ID | ABZnjyTd9yX |
|---|---|
| InChI | InChI=1S/C28H52O5/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-28(31)33-26(24-29)25-32-27(30)22-20-18-10-8-6-4-2/h12-13,26,29H,3-11,14-25H2,1-2H3/b13-12- |
| InChIKey | OUADMAAROHONKU-SEYXRHQNNA-N |
| Mol Weight | 468.7 g/mol |
| Molecular Formula | C28H52O5 |
| Exact Mass | 468.381475 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7I8xY4nnXRi |
|---|---|
| Name | DG 9:0_16:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 468.381474769 u |
| Formula | C28H52O5 |
| InChI | InChI=1S/C28H52O5/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-28(31)33-26(24-29)25-32-27(30)22-20-18-10-8-6-4-2/h12-13,26,29H,3-11,14-25H2,1-2H3/b13-12- |
| InChIKey | OUADMAAROHONKU-SEYXRHQNNA-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+NH4]+ |
| SMILES | CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |