| SpectraBase Compound ID | JANVYsmW5WE |
|---|---|
| InChI | InChI=1S/C85H140O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-45-49-53-57-61-65-69-82(87)95-75-80(101-84(89)71-67-63-59-55-51-47-41-35-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(102-85(90)72-68-64-60-56-52-48-42-36-32-28-24-20-16-12-8-4)76-96-83(88)70-66-62-58-54-50-46-44-40-38-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,33-38,41-42,44,46,51,54-55,58,79-81,86H,5-8,12,16-20,24,28-32,39-40,43,45,47-50,52-53,56-57,59-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,37-33-,38-34-,41-35-,42-36-,46-44-,55-51-,58-54- |
| InChIKey | GAPCRSLORDUALS-BAJVCFBVNA-N |
| Mol Weight | 1496.0 g/mol |
| Molecular Formula | C85H140O17P2 |
| Exact Mass | 1494.956577 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4m5exYLh1Wk |
|---|---|
| Name | CL 18:1_20:5_18:4_20:3 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1494.956577027 u |
| Formula | C85H140O17P2 |
| InChI | InChI=1S/C85H140O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-45-49-53-57-61-65-69-82(87)95-75-80(101-84(89)71-67-63-59-55-51-47-41-35-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(102-85(90)72-68-64-60-56-52-48-42-36-32-28-24-20-16-12-8-4)76-96-83(88)70-66-62-58-54-50-46-44-40-38-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,33-38,41-42,44,46,51,54-55,58,79-81,86H,5-8,12,16-20,24,28-32,39-40,43,45,47-50,52-53,56-57,59-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,37-33-,38-34-,41-35-,42-36-,46-44-,55-51-,58-54- |
| InChIKey | GAPCRSLORDUALS-BAJVCFBVNA-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)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)CCCCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\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 |