| SpectraBase Compound ID | 4sVzE8fXC6M |
|---|---|
| InChI | InChI=1S/C77H128O17P2/c1-5-9-13-17-21-25-29-31-33-34-35-36-38-39-43-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-40-37-32-30-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-42-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-41-27-23-19-15-11-7-3/h9-10,13-14,19-26,31-33,35-37,44,48,56,60,71-73,78H,5-8,11-12,15-18,27-30,34,38-43,45-47,49-55,57-59,61-70H2,1-4H3,(H,83,84)(H,85,86)/b13-9-,14-10-,23-19-,24-20-,25-21-,26-22-,33-31-,36-35-,37-32-,48-44-,60-56- |
| InChIKey | KLIDAURJIZUXFY-CAUDCBOQNA-N |
| Mol Weight | 1387.8 g/mol |
| Molecular Formula | C77H128O17P2 |
| Exact Mass | 1386.862677 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LeBEoG61THX |
|---|---|
| Name | CL 14:1_14:1_18:5_22:4 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1386.862676641 u |
| Formula | C77H128O17P2 |
| InChI | InChI=1S/C77H128O17P2/c1-5-9-13-17-21-25-29-31-33-34-35-36-38-39-43-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-40-37-32-30-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-42-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-41-27-23-19-15-11-7-3/h9-10,13-14,19-26,31-33,35-37,44,48,56,60,71-73,78H,5-8,11-12,15-18,27-30,34,38-43,45-47,49-55,57-59,61-70H2,1-4H3,(H,83,84)(H,85,86)/b13-9-,14-10-,23-19-,24-20-,25-21-,26-22-,33-31-,36-35-,37-32-,48-44-,60-56- |
| InChIKey | KLIDAURJIZUXFY-CAUDCBOQNA-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)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCC\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)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |