| SpectraBase Compound ID | 3rmt1CNMrbk |
|---|---|
| InChI | InChI=1S/C77H120O17P2/c1-5-9-13-17-21-25-29-32-35-38-42-45-49-53-57-61-74(79)87-67-72(93-76(81)63-59-55-51-47-41-28-24-20-16-12-8-4)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(94-77(82)64-60-56-52-48-44-40-37-34-31-27-23-19-15-11-7-3)68-88-75(80)62-58-54-50-46-43-39-36-33-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,32-37,42-46,48,53-54,56-58,60,71-73,78H,5-8,12,16-20,24,28-31,38-41,47,49-52,55,59,61-70H2,1-4H3,(H,83,84)(H,85,86)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,35-32-,36-33-,37-34-,45-42-,46-43-,48-44-,57-53-,58-54-,60-56- |
| InChIKey | QTWZHTBSFLACEW-NAJFMCTBNA-N |
| Mol Weight | 1379.7 g/mol |
| Molecular Formula | C77H120O17P2 |
| Exact Mass | 1378.800076 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7kKbZVW2iSC |
|---|---|
| Name | CL 14:0_18:5_18:5_18:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1378.800076383 u |
| Formula | C77H120O17P2 |
| InChI | InChI=1S/C77H120O17P2/c1-5-9-13-17-21-25-29-32-35-38-42-45-49-53-57-61-74(79)87-67-72(93-76(81)63-59-55-51-47-41-28-24-20-16-12-8-4)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(94-77(82)64-60-56-52-48-44-40-37-34-31-27-23-19-15-11-7-3)68-88-75(80)62-58-54-50-46-43-39-36-33-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,32-37,42-46,48,53-54,56-58,60,71-73,78H,5-8,12,16-20,24,28-31,38-41,47,49-52,55,59,61-70H2,1-4H3,(H,83,84)(H,85,86)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,35-32-,36-33-,37-34-,45-42-,46-43-,48-44-,57-53-,58-54-,60-56- |
| InChIKey | QTWZHTBSFLACEW-NAJFMCTBNA-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 | CCCCCCCCCCCCCC(=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)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)C\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 |