| SpectraBase Compound ID | JcnxST3KANv |
|---|---|
| InChI | InChI=1S/C79H130O17P2/c1-5-9-13-17-21-25-29-33-35-36-38-42-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-40-32-28-24-20-16-12-8-4)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-45-39-31-27-23-19-15-11-7-3)69-89-76(81)63-59-55-51-47-43-41-37-34-30-26-22-18-14-10-6-2/h9-10,13-16,19-22,25-28,31-35,37,43,47,55,59,73-75,80H,5-8,11-12,17-18,23-24,29-30,36,38-42,44-46,48-54,56-58,60-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,14-10-,19-15-,20-16-,25-21-,26-22-,31-27-,32-28-,35-33-,37-34-,47-43-,59-55- |
| InChIKey | VQNGKBGFXFIRLD-FBBLIASSNA-N |
| Mol Weight | 1413.8 g/mol |
| Molecular Formula | C79H130O17P2 |
| Exact Mass | 1412.878327 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6X9HR7MHuLX |
|---|---|
| Name | CL 16:2_18:5_16:2_20:3 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1412.878326705 u |
| Formula | C79H130O17P2 |
| InChI | InChI=1S/C79H130O17P2/c1-5-9-13-17-21-25-29-33-35-36-38-42-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-40-32-28-24-20-16-12-8-4)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-45-39-31-27-23-19-15-11-7-3)69-89-76(81)63-59-55-51-47-43-41-37-34-30-26-22-18-14-10-6-2/h9-10,13-16,19-22,25-28,31-35,37,43,47,55,59,73-75,80H,5-8,11-12,17-18,23-24,29-30,36,38-42,44-46,48-54,56-58,60-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,14-10-,19-15-,20-16-,25-21-,26-22-,31-27-,32-28-,35-33-,37-34-,47-43-,59-55- |
| InChIKey | VQNGKBGFXFIRLD-FBBLIASSNA-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 | CCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\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/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |