| SpectraBase Compound ID | GrByrwu3Na4 |
|---|---|
| InChI | InChI=1S/C91H144O17P2/c1-5-9-13-17-21-25-29-33-37-40-42-45-48-51-55-59-63-67-71-75-88(93)101-81-86(107-90(95)77-73-69-65-61-57-53-47-36-32-28-24-20-16-12-8-4)83-105-109(97,98)103-79-85(92)80-104-110(99,100)106-84-87(108-91(96)78-74-70-66-62-58-54-50-44-39-35-31-27-23-19-15-11-7-3)82-102-89(94)76-72-68-64-60-56-52-49-46-43-41-38-34-30-26-22-18-14-10-6-2/h9,11-13,15-16,21-28,33-39,42-43,45-47,51,55,57,61,63,67,69,73,85-87,92H,5-8,10,14,17-20,29-32,40-41,44,48-50,52-54,56,58-60,62,64-66,68,70-72,74-84H2,1-4H3,(H,97,98)(H,99,100)/b13-9-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,45-42-,46-43-,47-36-,55-51-,61-57-,67-63-,73-69- |
| InChIKey | SIVXHVINDGVWOB-HRINZTQENA-N |
| Mol Weight | 1572.1 g/mol |
| Molecular Formula | C91H144O17P2 |
| Exact Mass | 1570.987877 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7UuLEpL7NNS |
|---|---|
| Name | CL 18:5_22:6_20:3_22:3 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1570.987877156 u |
| Formula | C91H144O17P2 |
| InChI | InChI=1S/C91H144O17P2/c1-5-9-13-17-21-25-29-33-37-40-42-45-48-51-55-59-63-67-71-75-88(93)101-81-86(107-90(95)77-73-69-65-61-57-53-47-36-32-28-24-20-16-12-8-4)83-105-109(97,98)103-79-85(92)80-104-110(99,100)106-84-87(108-91(96)78-74-70-66-62-58-54-50-44-39-35-31-27-23-19-15-11-7-3)82-102-89(94)76-72-68-64-60-56-52-49-46-43-41-38-34-30-26-22-18-14-10-6-2/h9,11-13,15-16,21-28,33-39,42-43,45-47,51,55,57,61,63,67,69,73,85-87,92H,5-8,10,14,17-20,29-32,40-41,44,48-50,52-54,56,58-60,62,64-66,68,70-72,74-84H2,1-4H3,(H,97,98)(H,99,100)/b13-9-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,45-42-,46-43-,47-36-,55-51-,61-57-,67-63-,73-69- |
| InChIKey | SIVXHVINDGVWOB-HRINZTQENA-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 | CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OCC(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)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\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 |