| SpectraBase Compound ID | KLnAvoZYtro |
|---|---|
| InChI | InChI=1S/C83H140O17P2/c1-5-9-13-17-21-25-29-33-35-37-38-40-42-46-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-44-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-43-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-45-41-39-36-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-22,25-26,33-36,38,40-41,45-46,48,51,55-56,60,77-79,84H,5-8,11-12,15-20,23-24,27-32,37,39,42-44,47,49-50,52-54,57-59,61-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,14-10-,25-21-,26-22-,35-33-,36-34-,40-38-,45-41-,48-46-,55-51-,60-56- |
| InChIKey | SMKQTIMVVOPDNW-JVNGVLSFNA-N |
| Mol Weight | 1472.0 g/mol |
| Molecular Formula | C83H140O17P2 |
| Exact Mass | 1470.956577 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8aU4HAlyELn |
|---|---|
| Name | CL 16:0_20:5_16:0_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1470.956577027 u |
| Formula | C83H140O17P2 |
| InChI | InChI=1S/C83H140O17P2/c1-5-9-13-17-21-25-29-33-35-37-38-40-42-46-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-44-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-43-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-45-41-39-36-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-22,25-26,33-36,38,40-41,45-46,48,51,55-56,60,77-79,84H,5-8,11-12,15-20,23-24,27-32,37,39,42-44,47,49-50,52-54,57-59,61-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,14-10-,25-21-,26-22-,35-33-,36-34-,40-38-,45-41-,48-46-,55-51-,60-56- |
| InChIKey | SMKQTIMVVOPDNW-JVNGVLSFNA-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 | CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |