| SpectraBase Compound ID | 4ij3RkjoHUL |
|---|---|
| InChI | InChI=1S/C79H132O17P2/c1-5-9-13-17-21-25-29-32-35-36-39-41-45-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-34-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-43-28-24-20-16-12-8-4)69-89-76(81)63-59-55-51-47-44-40-37-33-30-26-22-18-14-10-6-2/h9,11,13,15,20-21,23-25,27,32,34-35,38-39,41,46,48,50,52,58,62,73-75,80H,5-8,10,12,14,16-19,22,26,28-31,33,36-37,40,42-45,47,49,51,53-57,59-61,63-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,15-11-,24-20-,25-21-,27-23-,35-32-,38-34-,41-39-,50-46-,52-48-,62-58- |
| InChIKey | BUBYCDDVJURCMN-RYNQOACGNA-N |
| Mol Weight | 1415.9 g/mol |
| Molecular Formula | C79H132O17P2 |
| Exact Mass | 1414.893977 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LXDQQKx0GrR |
|---|---|
| Name | CL 14:1_18:0_18:5_20:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1414.893976769 u |
| Formula | C79H132O17P2 |
| InChI | InChI=1S/C79H132O17P2/c1-5-9-13-17-21-25-29-32-35-36-39-41-45-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-34-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-43-28-24-20-16-12-8-4)69-89-76(81)63-59-55-51-47-44-40-37-33-30-26-22-18-14-10-6-2/h9,11,13,15,20-21,23-25,27,32,34-35,38-39,41,46,48,50,52,58,62,73-75,80H,5-8,10,12,14,16-19,22,26,28-31,33,36-37,40,42-45,47,49,51,53-57,59-61,63-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,15-11-,24-20-,25-21-,27-23-,35-32-,38-34-,41-39-,50-46-,52-48-,62-58- |
| InChIKey | BUBYCDDVJURCMN-RYNQOACGNA-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 | CCCCCCCCCCCCCCCCCC(=O)OCC(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)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 |