| SpectraBase Compound ID | KHjqRRaJXtk |
|---|---|
| InChI | InChI=1S/C79H130O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-42-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-78(81)83-76-77(75-80)84-79(82)74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23-24,26-27,29-30,32,36,41,46,48,52,54,58,60,64,66,77,80H,3-5,7,9-11,13,16,19,22,25,28,31,33-35,37-40,42-45,47,49-51,53,55-57,59,61-63,65,67-76H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,23-21-,26-24-,29-27-,32-30-,41-36-,48-46-,54-52-,60-58-,66-64- |
| InChIKey | RWKWMLTWLNDQTK-SKUUECTDNA-N |
| Mol Weight | 1159.9 g/mol |
| Molecular Formula | C79H130O5 |
| Exact Mass | 1158.991827 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 72m2W2lGsDj |
|---|---|
| Name | DG 40:3_36:10 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1158.991827281 u |
| Formula | C79H130O5 |
| InChI | InChI=1S/C79H130O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-42-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-78(81)83-76-77(75-80)84-79(82)74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23-24,26-27,29-30,32,36,41,46,48,52,54,58,60,64,66,77,80H,3-5,7,9-11,13,16,19,22,25,28,31,33-35,37-40,42-45,47,49-51,53,55-57,59,61-63,65,67-76H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,23-21-,26-24-,29-27-,32-30-,41-36-,48-46-,54-52-,60-58-,66-64- |
| InChIKey | RWKWMLTWLNDQTK-SKUUECTDNA-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/CCCCCCCCCCCCCCCCCCCCCCCCC(=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/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |