| SpectraBase Compound ID | 3uGEeABjRw3 |
|---|---|
| InChI | InChI=1S/C83H136O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-40-42-43-46-48-51-54-57-60-63-66-69-81(86)93-72-78(84)73-95-100(89,90)96-74-79(85)75-97-101(91,92)98-77-80(99-83(88)71-68-65-62-59-56-53-50-45-30-27-24-21-18-15-12-9-6-3)76-94-82(87)70-67-64-61-58-55-52-49-47-44-41-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-36,38,40-41,43-44,46,78-80,84-85H,4-6,13-15,22-24,31-32,37,39,42,45,47-77H2,1-3H3,(H,89,90)(H,91,92)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,40-38-,44-41-,46-43- |
| InChIKey | KKBVOIWCZQJAJT-HZMQIASSNA-N |
| Mol Weight | 1451.9 g/mol |
| Molecular Formula | C83H136O16P2 |
| Exact Mass | 1450.930362 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | A0bWZ7GVgiV |
|---|---|
| Name | MLCL 20:3_26:5_28:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1450.930362279 u |
| Formula | C83H136O16P2 |
| InChI | InChI=1S/C83H136O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-40-42-43-46-48-51-54-57-60-63-66-69-81(86)93-72-78(84)73-95-100(89,90)96-74-79(85)75-97-101(91,92)98-77-80(99-83(88)71-68-65-62-59-56-53-50-45-30-27-24-21-18-15-12-9-6-3)76-94-82(87)70-67-64-61-58-55-52-49-47-44-41-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-36,38,40-41,43-44,46,78-80,84-85H,4-6,13-15,22-24,31-32,37,39,42,45,47-77H2,1-3H3,(H,89,90)(H,91,92)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,40-38-,44-41-,46-43- |
| InChIKey | KKBVOIWCZQJAJT-HZMQIASSNA-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)CCCCCCCCC\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)CCCCCCCC\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 |