| SpectraBase Compound ID | IB8livZWpNw |
|---|---|
| InChI | InChI=1S/C85H140O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-85(88)90-83(81-86)82-89-84(87)79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,29,31,35,37,41-42,46,48,52,54,58,60,64,66,70,72,83,86H,3-4,6,8-10,12,14-15,20-21,26-28,30,32-34,36,38-40,43-45,47,49-51,53,55-57,59,61-63,65,67-69,71,73-82H2,1-2H3/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,31-29-,37-35-,42-41-,48-46-,54-52-,60-58-,66-64-,72-70- |
| InChIKey | JNLZBVSXUNITCB-JBVOFKFENA-N |
| Mol Weight | 1242.0 g/mol |
| Molecular Formula | C85H140O5 |
| Exact Mass | 1241.070078 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | C0yRdWgBqKm |
|---|---|
| Name | DG 40:2_42:12 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1241.070077603 u |
| Formula | C85H140O5 |
| InChI | InChI=1S/C85H140O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-85(88)90-83(81-86)82-89-84(87)79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,29,31,35,37,41-42,46,48,52,54,58,60,64,66,70,72,83,86H,3-4,6,8-10,12,14-15,20-21,26-28,30,32-34,36,38-40,43-45,47,49-51,53,55-57,59,61-63,65,67-69,71,73-82H2,1-2H3/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,31-29-,37-35-,42-41-,48-46-,54-52-,60-58-,66-64-,72-70- |
| InChIKey | JNLZBVSXUNITCB-JBVOFKFENA-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 | CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 |