| SpectraBase Compound ID | LfELDsmgMm3 |
|---|---|
| InChI | InChI=1S/C79H128O16P2/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-43-45-47-50-53-56-59-62-65-77(82)89-68-74(80)69-91-96(85,86)92-70-75(81)71-93-97(87,88)94-73-76(95-79(84)67-64-61-58-55-52-49-46-42-30-27-24-21-18-15-12-9-6-3)72-90-78(83)66-63-60-57-54-51-48-44-41-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32-33,35-36,38-39,44,48,54,57,74-76,80-81H,4-6,13-15,22-24,31,34,37,40-43,45-47,49-53,55-56,58-73H2,1-3H3,(H,85,86)(H,87,88)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,33-32-,36-35-,39-38-,48-44-,57-54- |
| InChIKey | LRXGARCAAIEXTE-VYYKHLLBNA-N |
| Mol Weight | 1395.8 g/mol |
| Molecular Formula | C79H128O16P2 |
| Exact Mass | 1394.867762 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 4juHI2jOPei |
|---|---|
| Name | MLCL 20:3_20:5_30:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1394.867762022 u |
| Formula | C79H128O16P2 |
| InChI | InChI=1S/C79H128O16P2/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-43-45-47-50-53-56-59-62-65-77(82)89-68-74(80)69-91-96(85,86)92-70-75(81)71-93-97(87,88)94-73-76(95-79(84)67-64-61-58-55-52-49-46-42-30-27-24-21-18-15-12-9-6-3)72-90-78(83)66-63-60-57-54-51-48-44-41-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32-33,35-36,38-39,44,48,54,57,74-76,80-81H,4-6,13-15,22-24,31,34,37,40-43,45-47,49-53,55-56,58-73H2,1-3H3,(H,85,86)(H,87,88)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,33-32-,36-35-,39-38-,48-44-,57-54- |
| InChIKey | LRXGARCAAIEXTE-VYYKHLLBNA-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/CCCCCCCCCC(=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)CCCCCCCCCC\C=C/C\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 |