| SpectraBase Compound ID | EIKmmbp8nDx |
|---|---|
| InChI | InChI=1S/C65H108O16P2/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-63(68)75-54-60(66)55-77-82(71,72)78-56-61(67)57-79-83(73,74)80-59-62(81-65(70)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)58-76-64(69)52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-32,34-35,39-40,42-43,60-62,66-67H,4-6,9,12-15,18,21-24,29-30,33,36-38,41,44-59H2,1-3H3,(H,71,72)(H,73,74)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,34-31-,35-32-,42-39-,43-40- |
| InChIKey | TVLUERFVQIINHN-GCNUZUCNNA-N |
| Mol Weight | 1207.5 g/mol |
| Molecular Formula | C65H108O16P2 |
| Exact Mass | 1206.711261 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 928XHmq0sEr |
|---|---|
| Name | MLCL 16:0_20:5_20:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1206.711261378 u |
| Formula | C65H108O16P2 |
| InChI | InChI=1S/C65H108O16P2/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-63(68)75-54-60(66)55-77-82(71,72)78-56-61(67)57-79-83(73,74)80-59-62(81-65(70)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)58-76-64(69)52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-32,34-35,39-40,42-43,60-62,66-67H,4-6,9,12-15,18,21-24,29-30,33,36-38,41,44-59H2,1-3H3,(H,71,72)(H,73,74)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,34-31-,35-32-,42-39-,43-40- |
| InChIKey | TVLUERFVQIINHN-GCNUZUCNNA-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 | CCCCCCCCCCCCCCCC(=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)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 |