| SpectraBase Compound ID | IVAqmPaB3dC |
|---|---|
| InChI | InChI=1S/C81H134O17P2/c1-5-9-13-17-21-25-29-33-36-37-40-43-46-50-54-58-62-66-79(84)92-71-76(97-80(85)67-63-59-55-51-47-41-32-28-24-20-16-12-8-4)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-39-35-31-27-23-19-15-11-7-3)72-91-78(83)65-61-57-53-49-45-42-38-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,33-36,38-40,43,45,49,57,61,75-77,82H,5-8,12,16-20,24,28-32,37,41-42,44,46-48,50-56,58-60,62-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,36-33-,38-34-,39-35-,43-40-,49-45-,61-57- |
| InChIKey | APCYNJBFZHDSNS-WONUANHRNA-N |
| Mol Weight | 1441.9 g/mol |
| Molecular Formula | C81H134O17P2 |
| Exact Mass | 1440.909627 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | nUISDJeaXi |
|---|---|
| Name | CL 16:0_20:4_18:3_18:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1440.909626834 u |
| Formula | C81H134O17P2 |
| InChI | InChI=1S/C81H134O17P2/c1-5-9-13-17-21-25-29-33-36-37-40-43-46-50-54-58-62-66-79(84)92-71-76(97-80(85)67-63-59-55-51-47-41-32-28-24-20-16-12-8-4)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-39-35-31-27-23-19-15-11-7-3)72-91-78(83)65-61-57-53-49-45-42-38-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,33-36,38-40,43,45,49,57,61,75-77,82H,5-8,12,16-20,24,28-32,37,41-42,44,46-48,50-56,58-60,62-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,36-33-,38-34-,39-35-,43-40-,49-45-,61-57- |
| InChIKey | APCYNJBFZHDSNS-WONUANHRNA-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 | CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC\C=C/C\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 |