| SpectraBase Compound ID | 9HKmrenE3cK |
|---|---|
| InChI | InChI=1S/C81H134O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h9,11,13,15,21,23,25,27,33-40,45,47,49,51,57,59,61,63,75-77,82H,5-8,10,12,14,16-20,22,24,26,28-32,41-44,46,48,50,52-56,58,60,62,64-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,15-11-,25-21-,27-23-,37-33-,38-34-,39-35-,40-36-,49-45-,51-47-,61-57-,63-59- |
| InChIKey | MSBQXJCHARHUNL-WMGSFJKBNA-N |
| Mol Weight | 1441.9 g/mol |
| Molecular Formula | C81H134O17P2 |
| Exact Mass | 1440.909627 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5qTwUGSoHKt |
|---|---|
| Name | CL 18:1_18:1_18:5_18:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1440.909626834 u |
| Formula | C81H134O17P2 |
| InChI | InChI=1S/C81H134O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h9,11,13,15,21,23,25,27,33-40,45,47,49,51,57,59,61,63,75-77,82H,5-8,10,12,14,16-20,22,24,26,28-32,41-44,46,48,50,52-56,58,60,62,64-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,15-11-,25-21-,27-23-,37-33-,38-34-,39-35-,40-36-,49-45-,51-47-,61-57-,63-59- |
| InChIKey | MSBQXJCHARHUNL-WMGSFJKBNA-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 | CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |