| SpectraBase Compound ID | 8OvPc1Pj5Wh |
|---|---|
| InChI | InChI=1S/C28H54O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-31-26-27(25-29)32-28(30)23-4-2/h12-13,27,29H,3-11,14-26H2,1-2H3/b13-12- |
| InChIKey | CXBQOEHCXNSCKA-SEYXRHQNNA-N |
| Mol Weight | 454.7 g/mol |
| Molecular Formula | C28H54O4 |
| Exact Mass | 454.40221 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EcVGDgweuIN |
|---|---|
| Name | DG O-21:1_4:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 454.402210215 u |
| Formula | C28H54O4 |
| InChI | InChI=1S/C28H54O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-31-26-27(25-29)32-28(30)23-4-2/h12-13,27,29H,3-11,14-26H2,1-2H3/b13-12- |
| InChIKey | CXBQOEHCXNSCKA-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\C=C/CCCCCCCCCCOCC(CO)OC(=O)CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |