| SpectraBase Compound ID | CmZJUtPQ6B |
|---|---|
| InChI | InChI=1S/C79H128O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-40-43-44-47-50-53-56-59-62-65-77(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)67-64-61-58-55-52-49-46-41-30-27-24-21-18-15-12-9-6-3)72-90-78(83)66-63-60-57-54-51-48-45-42-39-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-34,36-37,39,42,46,49,55,58,74-76,80-81H,4-6,13-15,22-24,31-32,35,38,40-41,43-45,47-48,50-54,56-57,59-73H2,1-3H3,(H,85,86)(H,87,88)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,34-33-,37-36-,42-39-,49-46-,58-55- |
| InChIKey | SIZBRWJKMHUIRW-FYWREEBHNA-N |
| Mol Weight | 1395.8 g/mol |
| Molecular Formula | C79H128O16P2 |
| Exact Mass | 1394.867762 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LCRV69g2jsk |
|---|---|
| Name | MLCL 20:5_22:4_28:5 |
| 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/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-40-43-44-47-50-53-56-59-62-65-77(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)67-64-61-58-55-52-49-46-41-30-27-24-21-18-15-12-9-6-3)72-90-78(83)66-63-60-57-54-51-48-45-42-39-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-34,36-37,39,42,46,49,55,58,74-76,80-81H,4-6,13-15,22-24,31-32,35,38,40-41,43-45,47-48,50-54,56-57,59-73H2,1-3H3,(H,85,86)(H,87,88)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,34-33-,37-36-,42-39-,49-46-,58-55- |
| InChIKey | SIZBRWJKMHUIRW-FYWREEBHNA-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/CCCCCCCCC(=O)OCC(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)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 |