| SpectraBase Compound ID | KooOX2q2uBe |
|---|---|
| InChI | InChI=1S/C87H148O17P2/c1-5-9-13-17-21-25-29-33-37-39-40-42-46-48-52-56-60-64-68-72-85(90)98-78-83(104-87(92)74-70-66-62-58-54-50-44-36-32-28-24-20-16-12-8-4)80-102-106(95,96)100-76-81(88)75-99-105(93,94)101-79-82(103-86(91)73-69-65-61-57-53-49-43-35-31-27-23-19-15-11-7-3)77-97-84(89)71-67-63-59-55-51-47-45-41-38-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-22,25-26,33-34,37-38,40,42,45,47-48,52,55,59-60,64,81-83,88H,5-8,11-12,15-20,23-24,27-32,35-36,39,41,43-44,46,49-51,53-54,56-58,61-63,65-80H2,1-4H3,(H,93,94)(H,95,96)/b13-9-,14-10-,25-21-,26-22-,37-33-,38-34-,42-40-,47-45-,52-48-,59-55-,64-60- |
| InChIKey | VJJUKPDTDHKJGA-RSVVMQMKNA-N |
| Mol Weight | 1528.1 g/mol |
| Molecular Formula | C87H148O17P2 |
| Exact Mass | 1527.019177 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | I688kq4odDx |
|---|---|
| Name | CL 18:0_20:5_18:0_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1527.019177285 u |
| Formula | C87H148O17P2 |
| InChI | InChI=1S/C87H148O17P2/c1-5-9-13-17-21-25-29-33-37-39-40-42-46-48-52-56-60-64-68-72-85(90)98-78-83(104-87(92)74-70-66-62-58-54-50-44-36-32-28-24-20-16-12-8-4)80-102-106(95,96)100-76-81(88)75-99-105(93,94)101-79-82(103-86(91)73-69-65-61-57-53-49-43-35-31-27-23-19-15-11-7-3)77-97-84(89)71-67-63-59-55-51-47-45-41-38-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-22,25-26,33-34,37-38,40,42,45,47-48,52,55,59-60,64,81-83,88H,5-8,11-12,15-20,23-24,27-32,35-36,39,41,43-44,46,49-51,53-54,56-58,61-63,65-80H2,1-4H3,(H,93,94)(H,95,96)/b13-9-,14-10-,25-21-,26-22-,37-33-,38-34-,42-40-,47-45-,52-48-,59-55-,64-60- |
| InChIKey | VJJUKPDTDHKJGA-RSVVMQMKNA-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)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)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)CCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |