| SpectraBase Compound ID | JnBEUzQqAh6 |
|---|---|
| InChI | InChI=1S/C57H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-57(60)62-55(53-58)54-61-56(59)51-49-47-45-43-41-39-37-35-33-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-24,26-27,29-30,32-35,38-41,44-47,55,58H,3-4,9-10,15-16,21-22,25,28,31,36-37,42-43,48-54H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,27-26-,30-29-,34-32-,35-33-,40-38-,41-39-,46-44-,47-45- |
| InChIKey | OOGPZQGZEADGTQ-XHPPNKNBNA-N |
| Mol Weight | 847.3 g/mol |
| Molecular Formula | C57H82O5 |
| Exact Mass | 846.616226 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9ADqHPMUHsT |
|---|---|
| Name | DG 22:6_32:9 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 846.616225735 u |
| Formula | C57H82O5 |
| InChI | InChI=1S/C57H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-57(60)62-55(53-58)54-61-56(59)51-49-47-45-43-41-39-37-35-33-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-24,26-27,29-30,32-35,38-41,44-47,55,58H,3-4,9-10,15-16,21-22,25,28,31,36-37,42-43,48-54H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,27-26-,30-29-,34-32-,35-33-,40-38-,41-39-,46-44-,47-45- |
| InChIKey | OOGPZQGZEADGTQ-XHPPNKNBNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(CO)OC(=O)CCC\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 |