| SpectraBase Compound ID | 57T23L3liVe |
|---|---|
| InChI | InChI=1S/C83H134O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-44-47-51-55-59-63-67-80(85)93-73-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(100-83(88)70-66-62-58-54-50-46-40-35-31-27-23-19-15-11-7-3)74-94-81(86)68-64-60-56-52-48-45-42-39-37-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,33-37,40-42,44-45,50-52,54-56,77-79,84H,5-8,12,16-20,24,28-32,38-39,43,46-49,53,57-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,36-33-,37-34-,40-35-,44-41-,45-42-,54-50-,55-51-,56-52- |
| InChIKey | IJWHIVGTNKWIMI-XKUHFIPXNA-N |
| Mol Weight | 1465.9 g/mol |
| Molecular Formula | C83H134O17P2 |
| Exact Mass | 1464.909627 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 90UonF9yVmg |
|---|---|
| Name | CL 16:0_20:5_18:4_20:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1464.909626834 u |
| Formula | C83H134O17P2 |
| InChI | InChI=1S/C83H134O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-44-47-51-55-59-63-67-80(85)93-73-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(100-83(88)70-66-62-58-54-50-46-40-35-31-27-23-19-15-11-7-3)74-94-81(86)68-64-60-56-52-48-45-42-39-37-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,33-37,40-42,44-45,50-52,54-56,77-79,84H,5-8,12,16-20,24,28-32,38-39,43,46-49,53,57-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,36-33-,37-34-,40-35-,44-41-,45-42-,54-50-,55-51-,56-52- |
| InChIKey | IJWHIVGTNKWIMI-XKUHFIPXNA-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)CCC\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)CCCC\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 |