| SpectraBase Compound ID | KD4cYadaGrl |
|---|---|
| InChI | InChI=1S/C81H118O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-81(84)86-79(77-82)78-85-80(83)75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-37,39-40,42-44,47-50,53-56,59-62,66,68,79,82H,3-4,9-10,15-16,21-22,27-28,33-34,38,41,45-46,51-52,57-58,63-65,67,69-78H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,40-39-,43-36-,44-42-,49-47-,50-48-,55-53-,56-54-,61-59-,62-60-,68-66- |
| InChIKey | ZYDVZRQPNBFERE-BNRUGDPXNA-N |
| Mol Weight | 1171.8 g/mol |
| Molecular Formula | C81H118O5 |
| Exact Mass | 1170.897927 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9G3MPh9uOVx |
|---|---|
| Name | DG 36:9_42:12 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1170.897926895 u |
| Formula | C81H118O5 |
| InChI | InChI=1S/C81H118O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-81(84)86-79(77-82)78-85-80(83)75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-37,39-40,42-44,47-50,53-56,59-62,66,68,79,82H,3-4,9-10,15-16,21-22,27-28,33-34,38,41,45-46,51-52,57-58,63-65,67,69-78H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,40-39-,43-36-,44-42-,49-47-,50-48-,55-53-,56-54-,61-59-,62-60-,68-66- |
| InChIKey | ZYDVZRQPNBFERE-BNRUGDPXNA-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/C\C=C/C\C=C/CCCCCCCC(=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 |