| SpectraBase Compound ID | 7kJHqtfkmvs |
|---|---|
| InChI | InChI=1S/C81H130O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-44-46-49-52-55-58-61-64-67-79(84)91-70-76(82)71-93-98(87,88)94-72-77(83)73-95-99(89,90)96-75-78(97-81(86)69-66-63-60-57-54-51-48-43-30-27-24-21-18-15-12-9-6-3)74-92-80(85)68-65-62-59-56-53-50-47-45-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-36,39-42,48,51,57,60,76-78,82-83H,4-6,13-15,22-24,31-32,37-38,43-47,49-50,52-56,58-59,61-75H2,1-3H3,(H,87,88)(H,89,90)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,41-39-,42-40-,51-48-,60-57- |
| InChIKey | XRJKTSROHQPNMW-PDWJKWEHNA-N |
| Mol Weight | 1421.9 g/mol |
| Molecular Formula | C81H130O16P2 |
| Exact Mass | 1420.883412 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2YEaKIkwkad |
|---|---|
| Name | MLCL 20:5_26:5_26:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1420.883412086 u |
| Formula | C81H130O16P2 |
| InChI | InChI=1S/C81H130O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-44-46-49-52-55-58-61-64-67-79(84)91-70-76(82)71-93-98(87,88)94-72-77(83)73-95-99(89,90)96-75-78(97-81(86)69-66-63-60-57-54-51-48-43-30-27-24-21-18-15-12-9-6-3)74-92-80(85)68-65-62-59-56-53-50-47-45-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-36,39-42,48,51,57,60,76-78,82-83H,4-6,13-15,22-24,31-32,37-38,43-47,49-50,52-56,58-59,61-75H2,1-3H3,(H,87,88)(H,89,90)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,41-39-,42-40-,51-48-,60-57- |
| InChIKey | XRJKTSROHQPNMW-PDWJKWEHNA-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/CCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\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 |