| SpectraBase Compound ID | 3JqzxiObZJw |
|---|---|
| InChI | InChI=1S/C58H90O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-58(61)63-56(54-59)55-62-57(60)52-50-48-46-44-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,56,59H,3-4,6,9,12,14-15,18,21,24,27,30,33,36,39,42-55H2,1-2H3/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40- |
| InChIKey | HDVONFBPUNFVHV-VUJWKBMANA-N |
| Mol Weight | 867.4 g/mol |
| Molecular Formula | C58H90O5 |
| Exact Mass | 866.678826 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9CsqPtdBQxB |
|---|---|
| Name | DG 13:1_42:11 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 866.678825993 u |
| Formula | C58H90O5 |
| InChI | InChI=1S/C58H90O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-58(61)63-56(54-59)55-62-57(60)52-50-48-46-44-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,56,59H,3-4,6,9,12,14-15,18,21,24,27,30,33,36,39,42-55H2,1-2H3/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40- |
| InChIKey | HDVONFBPUNFVHV-VUJWKBMANA-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 | CCC\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\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 |