| SpectraBase Compound ID | I0BZ8A2gXeD |
|---|---|
| InChI | InChI=1S/C85H136O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-38-39-40-43-45-47-50-53-56-59-62-65-68-71-83(88)95-74-80(86)75-97-102(91,92)98-76-81(87)77-99-103(93,94)100-79-82(101-85(90)73-70-67-64-61-58-55-52-49-46-42-36-33-30-27-24-21-18-15-12-9-6-3)78-96-84(89)72-69-66-63-60-57-54-51-48-44-41-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,39-42,45,47-49,51-52,80-82,86-87H,4-6,13-15,22-24,31-33,38,43-44,46,50,53-79H2,1-3H3,(H,91,92)(H,93,94)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,40-39-,41-35-,42-36-,47-45-,51-48-,52-49- |
| InChIKey | IBSGKWVKPUDSDB-JGESHMNANA-N |
| Mol Weight | 1476.0 g/mol |
| Molecular Formula | C85H136O16P2 |
| Exact Mass | 1474.930362 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Kxwy22uvH19 |
|---|---|
| Name | MLCL 24:5_24:5_28:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1474.930362279 u |
| Formula | C85H136O16P2 |
| InChI | InChI=1S/C85H136O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-38-39-40-43-45-47-50-53-56-59-62-65-68-71-83(88)95-74-80(86)75-97-102(91,92)98-76-81(87)77-99-103(93,94)100-79-82(101-85(90)73-70-67-64-61-58-55-52-49-46-42-36-33-30-27-24-21-18-15-12-9-6-3)78-96-84(89)72-69-66-63-60-57-54-51-48-44-41-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,39-42,45,47-49,51-52,80-82,86-87H,4-6,13-15,22-24,31-33,38,43-44,46,50,53-79H2,1-3H3,(H,91,92)(H,93,94)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,40-39-,41-35-,42-36-,47-45-,51-48-,52-49- |
| InChIKey | IBSGKWVKPUDSDB-JGESHMNANA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |