| SpectraBase Compound ID | 9ywGg7z2pm7 |
|---|---|
| InChI | InChI=1S/C32H58O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-8-6-4-2/h11-12,14-15,30,33H,3-10,13,16-29H2,1-2H3/b12-11-,15-14- |
| InChIKey | LURQOQVKWHQLNY-HDXUUTQWNA-N |
| Mol Weight | 522.8 g/mol |
| Molecular Formula | C32H58O5 |
| Exact Mass | 522.428425 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 79jhXyhaOAv |
|---|---|
| Name | DG 8:0_21:2 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 522.428424963 u |
| Formula | C32H58O5 |
| InChI | InChI=1S/C32H58O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-8-6-4-2/h11-12,14-15,30,33H,3-10,13,16-29H2,1-2H3/b12-11-,15-14- |
| InChIKey | LURQOQVKWHQLNY-HDXUUTQWNA-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 | CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |