| SpectraBase Compound ID | Dbn9n5lcOlD |
|---|---|
| InChI | InChI=1S/C71H104O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-71(74)76-69(67-72)68-75-70(73)65-63-61-59-57-55-53-51-49-47-45-43-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,28-29,31-32,34-35,37-38,40-41,44-47,50-53,56,58,69,72H,3-4,9-10,15-16,21-22,27,30,33,36,39,42-43,48-49,54-55,57,59-68H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,29-28-,32-31-,35-34-,38-37-,41-40-,46-44-,47-45-,52-50-,53-51-,58-56- |
| InChIKey | XAWMZQXPRHPUQU-ULUWDLIANA-N |
| Mol Weight | 1037.6 g/mol |
| Molecular Formula | C71H104O5 |
| Exact Mass | 1036.788376 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LTEqM6k2iQV |
|---|---|
| Name | DG 26:6_42:12 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1036.788376444 u |
| Formula | C71H104O5 |
| InChI | InChI=1S/C71H104O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-71(74)76-69(67-72)68-75-70(73)65-63-61-59-57-55-53-51-49-47-45-43-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,28-29,31-32,34-35,37-38,40-41,44-47,50-53,56,58,69,72H,3-4,9-10,15-16,21-22,27,30,33,36,39,42-43,48-49,54-55,57,59-68H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,29-28-,32-31-,35-34-,38-37-,41-40-,46-44-,47-45-,52-50-,53-51-,58-56- |
| InChIKey | XAWMZQXPRHPUQU-ULUWDLIANA-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/CCCCCCC(=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 |