| SpectraBase Compound ID | JjnkhJQrYLD |
|---|---|
| InChI | InChI=1S/C87H138O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-40-42-44-45-47-50-52-55-58-61-64-67-70-73-85(90)97-76-82(88)77-99-104(93,94)100-78-83(89)79-101-105(95,96)102-81-84(103-87(92)75-72-69-66-63-60-57-54-49-30-27-24-21-18-15-12-9-6-3)80-98-86(91)74-71-68-65-62-59-56-53-51-48-46-43-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-36,39-41,43-45,48,51,54,57,63,66,82-84,88-89H,4-6,13-15,22-24,31-32,37-38,42,46-47,49-50,52-53,55-56,58-62,64-65,67-81H2,1-3H3,(H,93,94)(H,95,96)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,40-39-,43-41-,45-44-,51-48-,57-54-,66-63- |
| InChIKey | OTKOCOHDOWTIDO-DGLHFJCTNA-N |
| Mol Weight | 1502.0 g/mol |
| Molecular Formula | C87H138O16P2 |
| Exact Mass | 1500.946012 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | F3oZQ7yh9w6 |
|---|---|
| Name | MLCL 20:5_28:6_30:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1500.946012344 u |
| Formula | C87H138O16P2 |
| InChI | InChI=1S/C87H138O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-40-42-44-45-47-50-52-55-58-61-64-67-70-73-85(90)97-76-82(88)77-99-104(93,94)100-78-83(89)79-101-105(95,96)102-81-84(103-87(92)75-72-69-66-63-60-57-54-49-30-27-24-21-18-15-12-9-6-3)80-98-86(91)74-71-68-65-62-59-56-53-51-48-46-43-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-36,39-41,43-45,48,51,54,57,63,66,82-84,88-89H,4-6,13-15,22-24,31-32,37-38,42,46-47,49-50,52-53,55-56,58-62,64-65,67-81H2,1-3H3,(H,93,94)(H,95,96)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,40-39-,43-41-,45-44-,51-48-,57-54-,66-63- |
| InChIKey | OTKOCOHDOWTIDO-DGLHFJCTNA-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/CCCC(=O)OC(COC(=O)CCCCCCCC\C=C/C\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 |