| SpectraBase Compound ID | 9pfZ9zkYaAn |
|---|---|
| InChI | InChI=1S/C81H142O17P2/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/h9,13,21-22,25-26,33-35,37-39,45,49,57,61,75-77,82H,5-8,10-12,14-20,23-24,27-32,36,40-44,46-48,50-56,58-60,62-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,25-21-,26-22-,37-33-,38-34-,39-35-,49-45-,61-57- |
| InChIKey | MNLZONUIUBNZFH-DWYJQDMONA-N |
| Mol Weight | 1450.0 g/mol |
| Molecular Formula | C81H142O17P2 |
| Exact Mass | 1448.972227 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | B0VNs25wuwM |
|---|---|
| Name | CL 18:0_18:2_18:1_18:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1448.972227091 u |
| Formula | C81H142O17P2 |
| InChI | InChI=1S/C81H142O17P2/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/h9,13,21-22,25-26,33-35,37-39,45,49,57,61,75-77,82H,5-8,10-12,14-20,23-24,27-32,36,40-44,46-48,50-56,58-60,62-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,25-21-,26-22-,37-33-,38-34-,39-35-,49-45-,61-57- |
| InChIKey | MNLZONUIUBNZFH-DWYJQDMONA-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 | CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)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)CCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |