| SpectraBase Compound ID | 5SsSEc2Q8x7 |
|---|---|
| InChI | InChI=1S/C79H136O17P2/c1-5-9-13-17-21-25-29-31-33-35-36-38-39-41-45-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-40-37-34-32-30-26-22-18-14-10-6-2)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-44-28-24-20-16-12-8-4)69-89-76(81)63-59-55-51-47-43-27-23-19-15-11-7-3/h9-10,13-14,21-22,25-26,31-34,36,38,40,42,50,54,73-75,80H,5-8,11-12,15-20,23-24,27-30,35,37,39,41,43-49,51-53,55-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,14-10-,25-21-,26-22-,33-31-,34-32-,38-36-,42-40-,54-50- |
| InChIKey | OBGVGQHENQKBMG-LHUHVNAPNA-N |
| Mol Weight | 1419.9 g/mol |
| Molecular Formula | C79H136O17P2 |
| Exact Mass | 1418.925277 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 | LMC3Bbqkoep |
|---|---|
| Name | CL 14:0_14:0_20:5_22:4 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1418.925276898 u |
| Formula | C79H136O17P2 |
| InChI | InChI=1S/C79H136O17P2/c1-5-9-13-17-21-25-29-31-33-35-36-38-39-41-45-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-40-37-34-32-30-26-22-18-14-10-6-2)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-44-28-24-20-16-12-8-4)69-89-76(81)63-59-55-51-47-43-27-23-19-15-11-7-3/h9-10,13-14,21-22,25-26,31-34,36,38,40,42,50,54,73-75,80H,5-8,11-12,15-20,23-24,27-30,35,37,39,41,43-49,51-53,55-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,14-10-,25-21-,26-22-,33-31-,34-32-,38-36-,42-40-,54-50- |
| InChIKey | OBGVGQHENQKBMG-LHUHVNAPNA-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 | CCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |