| SpectraBase Compound ID | 6tNXcNlZJRy |
|---|---|
| InChI | InChI=1S/C79H138O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h10,14,22,26,28,32-38,44,48,56,60,73-75,80H,5-9,11-13,15-21,23-25,27,29-31,39-43,45-47,49-55,57-59,61-72H2,1-4H3,(H,85,86)(H,87,88)/b14-10-,26-22-,32-28-,36-33-,37-34-,38-35-,48-44-,60-56- |
| InChIKey | LMAWNJFDSCNACO-KWPPCXPUNA-N |
| Mol Weight | 1421.9 g/mol |
| Molecular Formula | C79H138O17P2 |
| Exact Mass | 1420.940927 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 178TYoGc0nG |
|---|---|
| Name | CL 16:1_18:1_18:1_18:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1420.940926963 u |
| Formula | C79H138O17P2 |
| InChI | InChI=1S/C79H138O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h10,14,22,26,28,32-38,44,48,56,60,73-75,80H,5-9,11-13,15-21,23-25,27,29-31,39-43,45-47,49-55,57-59,61-72H2,1-4H3,(H,85,86)(H,87,88)/b14-10-,26-22-,32-28-,36-33-,37-34-,38-35-,48-44-,60-56- |
| InChIKey | LMAWNJFDSCNACO-KWPPCXPUNA-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 | CCCCCCCC\C=C/CCCCCCCC(=O)OCC(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/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |