| SpectraBase Compound ID | JbBrPZXtQ0Q |
|---|---|
| InChI | InChI=1S/C77H114O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-77(80)82-75(73-78)74-81-76(79)71-69-67-65-63-61-59-57-55-53-51-49-47-45-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-31,33-34,36-37,39-40,42-43,45-46,48-49,51-52,54-55,57-58,60,75,78H,3-4,9-10,15-16,21-22,27-28,32,35,38,41,44,47,50,53,56,59,61-74H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,34-33-,37-36-,40-39-,43-42-,45-30-,48-46-,51-49-,54-52-,57-55-,60-58- |
| InChIKey | DSZYOADOEUCRGD-IATORIFFNA-N |
| Mol Weight | 1119.8 g/mol |
| Molecular Formula | C77H114O5 |
| Exact Mass | 1118.866627 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2ejiwThzPdG |
|---|---|
| Name | DG 30:7_44:12 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1118.866626766 u |
| Formula | C77H114O5 |
| InChI | InChI=1S/C77H114O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-77(80)82-75(73-78)74-81-76(79)71-69-67-65-63-61-59-57-55-53-51-49-47-45-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-31,33-34,36-37,39-40,42-43,45-46,48-49,51-52,54-55,57-58,60,75,78H,3-4,9-10,15-16,21-22,27-28,32,35,38,41,44,47,50,53,56,59,61-74H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,34-33-,37-36-,40-39-,43-42-,45-30-,48-46-,51-49-,54-52-,57-55-,60-58- |
| InChIKey | DSZYOADOEUCRGD-IATORIFFNA-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/C\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCC\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 |