| SpectraBase Compound ID | 7n7g3tkcElY |
|---|---|
| InChI | InChI=1S/C93H152O17P2/c1-5-9-13-17-21-25-29-33-37-41-43-47-49-53-57-61-65-69-73-77-90(95)103-83-88(109-92(97)79-75-71-67-63-59-55-51-45-39-35-31-27-23-19-15-11-7-3)85-107-111(99,100)105-81-87(94)82-106-112(101,102)108-86-89(110-93(98)80-76-72-68-64-60-56-52-46-40-36-32-28-24-20-16-12-8-4)84-104-91(96)78-74-70-66-62-58-54-50-48-44-42-38-34-30-26-22-18-14-10-6-2/h9,11-13,15-16,21-28,33-40,43-44,47-48,52,56,64,68,87-89,94H,5-8,10,14,17-20,29-32,41-42,45-46,49-51,53-55,57-63,65-67,69-86H2,1-4H3,(H,99,100)(H,101,102)/b13-9-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,47-43-,48-44-,56-52-,68-64- |
| InChIKey | ROFKSWHPVHBBKQ-JSSUPZPYNA-N |
| Mol Weight | 1604.2 g/mol |
| Molecular Formula | C93H152O17P2 |
| Exact Mass | 1603.050477 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1mwy5qO26la |
|---|---|
| Name | CL 20:3_22:4_20:5_22:3 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1603.050477413 u |
| Formula | C93H152O17P2 |
| InChI | InChI=1S/C93H152O17P2/c1-5-9-13-17-21-25-29-33-37-41-43-47-49-53-57-61-65-69-73-77-90(95)103-83-88(109-92(97)79-75-71-67-63-59-55-51-45-39-35-31-27-23-19-15-11-7-3)85-107-111(99,100)105-81-87(94)82-106-112(101,102)108-86-89(110-93(98)80-76-72-68-64-60-56-52-46-40-36-32-28-24-20-16-12-8-4)84-104-91(96)78-74-70-66-62-58-54-50-48-44-42-38-34-30-26-22-18-14-10-6-2/h9,11-13,15-16,21-28,33-40,43-44,47-48,52,56,64,68,87-89,94H,5-8,10,14,17-20,29-32,41-42,45-46,49-51,53-55,57-63,65-67,69-86H2,1-4H3,(H,99,100)(H,101,102)/b13-9-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,47-43-,48-44-,56-52-,68-64- |
| InChIKey | ROFKSWHPVHBBKQ-JSSUPZPYNA-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)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\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 |