| SpectraBase Compound ID | Xdb12Kirnn |
|---|---|
| InChI | InChI=1S/C85H132O17P2/c1-5-9-13-17-21-25-29-33-36-38-39-41-43-47-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-44-40-37-34-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-45-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-46-42-35-31-27-23-19-15-11-7-3/h9-11,13-16,20-23,25-28,32-37,39,41-42,44,47-50,53,56,58,60,62,79-81,86H,5-8,12,17-19,24,29-31,38,40,43,45-46,51-52,54-55,57,59,61,63-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,14-10-,15-11-,20-16-,25-21-,26-22-,27-23-,32-28-,36-33-,37-34-,41-39-,42-35-,48-44-,50-47-,53-49-,60-56-,62-58- |
| InChIKey | CVJQLNFMXPPWPB-WNXHGFNQNA-N |
| Mol Weight | 1487.9 g/mol |
| Molecular Formula | C85H132O17P2 |
| Exact Mass | 1486.893977 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FzqFmx0ub1A |
|---|---|
| Name | CL 16:2_18:4_20:5_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1486.893976769 u |
| Formula | C85H132O17P2 |
| InChI | InChI=1S/C85H132O17P2/c1-5-9-13-17-21-25-29-33-36-38-39-41-43-47-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-44-40-37-34-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-45-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-46-42-35-31-27-23-19-15-11-7-3/h9-11,13-16,20-23,25-28,32-37,39,41-42,44,47-50,53,56,58,60,62,79-81,86H,5-8,12,17-19,24,29-31,38,40,43,45-46,51-52,54-55,57,59,61,63-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,14-10-,15-11-,20-16-,25-21-,26-22-,27-23-,32-28-,36-33-,37-34-,41-39-,42-35-,48-44-,50-47-,53-49-,60-56-,62-58- |
| InChIKey | CVJQLNFMXPPWPB-WNXHGFNQNA-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 | CCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCC\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)CCC\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 |