| SpectraBase Compound ID | BjxTDq1qJEQ |
|---|---|
| InChI | InChI=1S/C75H122O16P2/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-39-42-43-46-49-52-55-58-61-73(78)85-64-70(76)65-87-92(81,82)88-66-71(77)67-89-93(83,84)90-69-72(91-75(80)63-60-57-54-51-48-45-40-27-24-21-18-15-12-9-6-3)68-86-74(79)62-59-56-53-50-47-44-41-38-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,31-32,34-35,40-41,44,50,53,70-72,76-77H,4-6,13-15,22-24,30,33,36-39,42-43,45-49,51-52,54-69H2,1-3H3,(H,81,82)(H,83,84)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-31-,35-34-,40-27-,44-41-,53-50- |
| InChIKey | ABLOWIQEEHCRJJ-CLIBXQHVNA-N |
| Mol Weight | 1341.7 g/mol |
| Molecular Formula | C75H122O16P2 |
| Exact Mass | 1340.820812 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3QZ5LdxvhwV |
|---|---|
| Name | MLCL 18:3_20:5_28:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1340.820811828 u |
| Formula | C75H122O16P2 |
| InChI | InChI=1S/C75H122O16P2/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-39-42-43-46-49-52-55-58-61-73(78)85-64-70(76)65-87-92(81,82)88-66-71(77)67-89-93(83,84)90-69-72(91-75(80)63-60-57-54-51-48-45-40-27-24-21-18-15-12-9-6-3)68-86-74(79)62-59-56-53-50-47-44-41-38-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,31-32,34-35,40-41,44,50,53,70-72,76-77H,4-6,13-15,22-24,30,33,36-39,42-43,45-49,51-52,54-69H2,1-3H3,(H,81,82)(H,83,84)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-31-,35-34-,40-27-,44-41-,53-50- |
| InChIKey | ABLOWIQEEHCRJJ-CLIBXQHVNA-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/CCCCCCCC(=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(O)COC(=O)CCCCCCCCCCC\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 |