| SpectraBase Compound ID | 9KA3aKHin7B |
|---|---|
| InChI | InChI=1S/C81H126O17P2/c1-5-9-13-17-21-25-29-32-35-37-40-43-47-50-54-58-62-66-79(84)92-72-77(98-81(86)68-64-60-56-52-48-44-41-38-36-33-30-26-22-18-14-10-6-2)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-45-28-24-20-16-12-8-4)71-91-78(83)65-61-57-53-49-46-42-39-34-31-27-23-19-15-11-7-3/h9-11,13-15,20-27,32-36,39-41,43-44,46,49-50,52,54,56-57,61,75-77,82H,5-8,12,16-19,28-31,37-38,42,45,47-48,51,53,55,58-60,62-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,14-10-,15-11-,24-20-,25-21-,26-22-,27-23-,35-32-,36-33-,39-34-,43-40-,44-41-,49-46-,54-50-,56-52-,61-57- |
| InChIKey | KOHDOCZBHZBITM-GYKIZUFFNA-N |
| Mol Weight | 1433.8 g/mol |
| Molecular Formula | C81H126O17P2 |
| Exact Mass | 1432.847027 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3jAwBFKa9c6 |
|---|---|
| Name | CL 14:1_18:5_20:5_20:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1432.847026576 u |
| Formula | C81H126O17P2 |
| InChI | InChI=1S/C81H126O17P2/c1-5-9-13-17-21-25-29-32-35-37-40-43-47-50-54-58-62-66-79(84)92-72-77(98-81(86)68-64-60-56-52-48-44-41-38-36-33-30-26-22-18-14-10-6-2)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-45-28-24-20-16-12-8-4)71-91-78(83)65-61-57-53-49-46-42-39-34-31-27-23-19-15-11-7-3/h9-11,13-15,20-27,32-36,39-41,43-44,46,49-50,52,54,56-57,61,75-77,82H,5-8,12,16-19,28-31,37-38,42,45,47-48,51,53,55,58-60,62-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,14-10-,15-11-,24-20-,25-21-,26-22-,27-23-,35-32-,36-33-,39-34-,43-40-,44-41-,49-46-,54-50-,56-52-,61-57- |
| InChIKey | KOHDOCZBHZBITM-GYKIZUFFNA-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)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCC\C=C/C\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 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |