| SpectraBase Compound ID | IG8DSDkIlXM |
|---|---|
| InChI | InChI=1S/C83H150O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-83(86)88-81(79-84)80-87-82(85)77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,39-40,81,84H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38,41-80H2,1-2H3/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-,40-39- |
| InChIKey | KQJFJVBXXWXXGK-HCWRVHSLNA-N |
| Mol Weight | 1228.1 g/mol |
| Molecular Formula | C83H150O5 |
| Exact Mass | 1227.148328 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4MAITXNGU7 |
|---|---|
| Name | DG 36:0_44:7 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1227.148327925 u |
| Formula | C83H150O5 |
| InChI | InChI=1S/C83H150O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-83(86)88-81(79-84)80-87-82(85)77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,39-40,81,84H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38,41-80H2,1-2H3/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-,40-39- |
| InChIKey | KQJFJVBXXWXXGK-HCWRVHSLNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC\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 |