| SpectraBase Compound ID | ANfFSk6LZHI |
|---|---|
| InChI | InChI=1S/C83H144O17P2/c1-5-9-13-17-21-25-29-32-34-36-38-40-42-45-48-51-55-59-63-67-80(85)93-73-78(99-82(87)69-65-61-57-53-47-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(100-83(88)70-66-62-58-54-50-44-31-27-23-19-15-11-7-3)74-94-81(86)68-64-60-56-52-49-46-43-41-39-37-35-33-30-26-22-18-14-10-6-2/h10,14,21-22,25-26,32-35,38-41,46,49,56,60,77-79,84H,5-9,11-13,15-20,23-24,27-31,36-37,42-45,47-48,50-55,57-59,61-76H2,1-4H3,(H,89,90)(H,91,92)/b14-10-,25-21-,26-22-,34-32-,35-33-,40-38-,41-39-,49-46-,60-56- |
| InChIKey | QBOSXSMWKHVLQB-AIGGIBDGNA-N |
| Mol Weight | 1476.0 g/mol |
| Molecular Formula | C83H144O17P2 |
| Exact Mass | 1474.987877 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KtQAyCEYymb |
|---|---|
| Name | CL 36:3_38:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1474.987877156 u |
| Formula | C83H144O17P2 |
| InChI | InChI=1S/C83H144O17P2/c1-5-9-13-17-21-25-29-32-34-36-38-40-42-45-48-51-55-59-63-67-80(85)93-73-78(99-82(87)69-65-61-57-53-47-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(100-83(88)70-66-62-58-54-50-44-31-27-23-19-15-11-7-3)74-94-81(86)68-64-60-56-52-49-46-43-41-39-37-35-33-30-26-22-18-14-10-6-2/h10,14,21-22,25-26,32-35,38-41,46,49,56,60,77-79,84H,5-9,11-13,15-20,23-24,27-31,36-37,42-45,47-48,50-55,57-59,61-76H2,1-4H3,(H,89,90)(H,91,92)/b14-10-,25-21-,26-22-,34-32-,35-33-,40-38-,41-39-,49-46-,60-56- |
| InChIKey | QBOSXSMWKHVLQB-AIGGIBDGNA-N |
| Ion Polarity | P |
| 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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CC\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(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |