| SpectraBase Compound ID | 6yQ03Rkb3aq |
|---|---|
| InChI | InChI=1S/C87H152O17P2/c1-5-9-13-17-21-25-29-33-36-38-40-42-45-48-51-55-59-63-67-71-84(89)97-77-82(103-86(91)73-69-65-61-57-53-47-32-28-24-20-16-12-8-4)79-101-105(93,94)99-75-81(88)76-100-106(95,96)102-80-83(104-87(92)74-70-66-62-58-54-50-44-35-31-27-23-19-15-11-7-3)78-98-85(90)72-68-64-60-56-52-49-46-43-41-39-37-34-30-26-22-18-14-10-6-2/h9,13,21-22,25-26,33-34,36-37,40-43,48,51,59,63,81-83,88H,5-8,10-12,14-20,23-24,27-32,35,38-39,44-47,49-50,52-58,60-62,64-80H2,1-4H3,(H,93,94)(H,95,96)/b13-9-,25-21-,26-22-,36-33-,37-34-,42-40-,43-41-,51-48-,63-59- |
| InChIKey | RJPWKJIQJANYPP-RMGWAEHHNA-N |
| Mol Weight | 1532.1 g/mol |
| Molecular Formula | C87H152O17P2 |
| Exact Mass | 1531.050477 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IhzgNOeao59 |
|---|---|
| Name | CL 16:0_22:6_18:0_22:3 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1531.050477413 u |
| Formula | C87H152O17P2 |
| InChI | InChI=1S/C87H152O17P2/c1-5-9-13-17-21-25-29-33-36-38-40-42-45-48-51-55-59-63-67-71-84(89)97-77-82(103-86(91)73-69-65-61-57-53-47-32-28-24-20-16-12-8-4)79-101-105(93,94)99-75-81(88)76-100-106(95,96)102-80-83(104-87(92)74-70-66-62-58-54-50-44-35-31-27-23-19-15-11-7-3)78-98-85(90)72-68-64-60-56-52-49-46-43-41-39-37-34-30-26-22-18-14-10-6-2/h9,13,21-22,25-26,33-34,36-37,40-43,48,51,59,63,81-83,88H,5-8,10-12,14-20,23-24,27-32,35,38-39,44-47,49-50,52-58,60-62,64-80H2,1-4H3,(H,93,94)(H,95,96)/b13-9-,25-21-,26-22-,36-33-,37-34-,42-40-,43-41-,51-48-,63-59- |
| InChIKey | RJPWKJIQJANYPP-RMGWAEHHNA-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)OC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |