| SpectraBase Compound ID | 8t68hNUkOzR |
|---|---|
| InChI | InChI=1S/C81H146O17P2/c1-5-9-13-17-21-25-29-32-35-36-37-38-41-43-47-50-54-58-62-66-79(84)91-71-76(97-80(85)67-63-59-55-51-45-28-24-20-16-12-8-4)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-34-31-27-23-19-15-11-7-3)72-92-78(83)65-61-57-53-49-46-42-39-33-30-26-22-18-14-10-6-2/h9,13,21,25,32,35,37-38,43,47,54,58,75-77,82H,5-8,10-12,14-20,22-24,26-31,33-34,36,39-42,44-46,48-53,55-57,59-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,25-21-,35-32-,38-37-,47-43-,58-54- |
| InChIKey | KWABUIIFXPUAEH-OXNFOSRENA-N |
| Mol Weight | 1454.0 g/mol |
| Molecular Formula | C81H146O17P2 |
| Exact Mass | 1453.003527 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | K4RSzljdH85 |
|---|---|
| Name | CL 36:6_36:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1453.003527220 u |
| Formula | C81H146O17P2 |
| InChI | InChI=1S/C81H146O17P2/c1-5-9-13-17-21-25-29-32-35-36-37-38-41-43-47-50-54-58-62-66-79(84)91-71-76(97-80(85)67-63-59-55-51-45-28-24-20-16-12-8-4)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-34-31-27-23-19-15-11-7-3)72-92-78(83)65-61-57-53-49-46-42-39-33-30-26-22-18-14-10-6-2/h9,13,21,25,32,35,37-38,43,47,54,58,75-77,82H,5-8,10-12,14-20,22-24,26-31,33-34,36,39-42,44-46,48-53,55-57,59-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,25-21-,35-32-,38-37-,47-43-,58-54- |
| InChIKey | KWABUIIFXPUAEH-OXNFOSRENA-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 | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |