| SpectraBase Compound ID | 3A32rl3LpUQ |
|---|---|
| InChI | InChI=1S/C71H122O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-49-51-53-55-57-59-61-63-65-70(73)75-68-69(67-72)76-71(74)66-64-62-60-58-56-54-52-50-48-45-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23-24,26-27,45,50,52,56,58,69,72H,3-5,7,9-11,13,16,19,22,25,28-44,46-49,51,53-55,57,59-68H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,23-21-,27-26-,45-24-,52-50-,58-56- |
| InChIKey | CLMLBOOBVXPCJZ-ZHPHNDBHNA-N |
| Mol Weight | 1055.8 g/mol |
| Molecular Formula | C71H122O5 |
| Exact Mass | 1054.929227 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FzROgBS2lh4 |
|---|---|
| Name | DG 44:3_24:6 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1054.929227023 u |
| Formula | C71H122O5 |
| InChI | InChI=1S/C71H122O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-49-51-53-55-57-59-61-63-65-70(73)75-68-69(67-72)76-71(74)66-64-62-60-58-56-54-52-50-48-45-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23-24,26-27,45,50,52,56,58,69,72H,3-5,7,9-11,13,16,19,22,25,28-44,46-49,51,53-55,57,59-68H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,23-21-,27-26-,45-24-,52-50-,58-56- |
| InChIKey | CLMLBOOBVXPCJZ-ZHPHNDBHNA-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 | CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCC\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 |