| SpectraBase Compound ID | 8zPKpBr1vrd |
|---|---|
| InChI | InChI=1S/C79H130O17P2/c1-5-9-13-17-21-25-29-32-35-36-39-41-45-48-52-56-60-64-77(82)89-69-74(95-78(83)65-61-57-53-49-43-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-34-31-27-23-19-15-11-7-3)70-90-76(81)63-59-55-51-47-44-40-37-33-30-26-22-18-14-10-6-2/h9-11,13-15,20-27,32-35,37-38,44,47,55,59,73-75,80H,5-8,12,16-19,28-31,36,39-43,45-46,48-54,56-58,60-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,14-10-,15-11-,24-20-,25-21-,26-22-,27-23-,35-32-,37-33-,38-34-,47-44-,59-55- |
| InChIKey | TUURRSWZZOBFDU-OBHSCRFONA-N |
| Mol Weight | 1413.8 g/mol |
| Molecular Formula | C79H130O17P2 |
| Exact Mass | 1412.878327 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | KOBfIwYwTsF |
|---|---|
| Name | CL 14:1_20:3_18:3_18:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1412.878326705 u |
| Formula | C79H130O17P2 |
| InChI | InChI=1S/C79H130O17P2/c1-5-9-13-17-21-25-29-32-35-36-39-41-45-48-52-56-60-64-77(82)89-69-74(95-78(83)65-61-57-53-49-43-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-34-31-27-23-19-15-11-7-3)70-90-76(81)63-59-55-51-47-44-40-37-33-30-26-22-18-14-10-6-2/h9-11,13-15,20-27,32-35,37-38,44,47,55,59,73-75,80H,5-8,12,16-19,28-31,36,39-43,45-46,48-54,56-58,60-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,14-10-,15-11-,24-20-,25-21-,26-22-,27-23-,35-32-,37-33-,38-34-,47-44-,59-55- |
| InChIKey | TUURRSWZZOBFDU-OBHSCRFONA-N |
| Ion Polarity | N |
| 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-H]- |
| SMILES | CCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\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 |