| SpectraBase Compound ID | KYJCmw9ReOg |
|---|---|
| InChI | InChI=1S/C75H124O17P2/c1-5-9-13-17-21-25-29-33-34-38-40-44-48-52-56-60-73(78)86-66-71(92-75(80)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3)65-85-72(77)59-55-51-47-43-39-35-30-26-22-18-14-10-6-2/h9,13-16,18-21,25-28,30-34,40,44,52,56,69-71,76H,5-8,10-12,17,22-24,29,35-39,41-43,45-51,53-55,57-68H2,1-4H3,(H,81,82)(H,83,84)/b13-9-,18-14-,19-15-,20-16-,25-21-,30-26-,31-27-,32-28-,34-33-,44-40-,56-52- |
| InChIKey | VDWQOZZEFIBRIA-RUIWAPSBNA-N |
| Mol Weight | 1359.7 g/mol |
| Molecular Formula | C75H124O17P2 |
| Exact Mass | 1358.831377 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Lneqb1xUjLw |
|---|---|
| Name | CL 16:2_16:2_16:2_18:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1358.831376512 u |
| Formula | C75H124O17P2 |
| InChI | InChI=1S/C75H124O17P2/c1-5-9-13-17-21-25-29-33-34-38-40-44-48-52-56-60-73(78)86-66-71(92-75(80)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3)65-85-72(77)59-55-51-47-43-39-35-30-26-22-18-14-10-6-2/h9,13-16,18-21,25-28,30-34,40,44,52,56,69-71,76H,5-8,10-12,17,22-24,29,35-39,41-43,45-51,53-55,57-68H2,1-4H3,(H,81,82)(H,83,84)/b13-9-,18-14-,19-15-,20-16-,25-21-,30-26-,31-27-,32-28-,34-33-,44-40-,56-52- |
| InChIKey | VDWQOZZEFIBRIA-RUIWAPSBNA-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)OCC(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)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 |