| SpectraBase Compound ID | Aox4QB1EpIm |
|---|---|
| InChI | InChI=1S/C54H82O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-54(57)59-52(50-55)51-58-53(56)48-46-44-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,23-24,26-27,29-30,32-33,35-36,38-39,41-42,52,55H,3-4,6,8-10,13,16,19,22,25,28,31,34,37,40,43-51H2,1-2H3/b7-5-,12-11-,15-14-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41- |
| InChIKey | DNYJPFZFQXSKBQ-KQCYUDIPNA-N |
| Mol Weight | 811.2 g/mol |
| Molecular Formula | C54H82O5 |
| Exact Mass | 810.616226 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EQtuUrnPXhV |
|---|---|
| Name | DG 9:0_42:12 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 810.616225735 u |
| Formula | C54H82O5 |
| InChI | InChI=1S/C54H82O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-54(57)59-52(50-55)51-58-53(56)48-46-44-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,23-24,26-27,29-30,32-33,35-36,38-39,41-42,52,55H,3-4,6,8-10,13,16,19,22,25,28,31,34,37,40,43-51H2,1-2H3/b7-5-,12-11-,15-14-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41- |
| InChIKey | DNYJPFZFQXSKBQ-KQCYUDIPNA-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)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |