| SpectraBase Compound ID | LMXToMBNuQA |
|---|---|
| InChI | InChI=1S/C85H134O17P2/c1-5-9-13-17-21-25-29-32-35-37-39-41-44-46-50-53-57-61-65-69-82(87)95-75-80(101-84(89)71-67-63-59-55-49-28-24-20-16-12-8-4)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(102-85(90)72-68-64-60-56-52-48-43-34-31-27-23-19-15-11-7-3)76-96-83(88)70-66-62-58-54-51-47-45-42-40-38-36-33-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,32-36,39-43,46-47,50-52,56-58,61-62,79-81,86H,5-8,12,16-20,24,28-31,37-38,44-45,48-49,53-55,59-60,63-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,35-32-,36-33-,41-39-,42-40-,43-34-,50-46-,51-47-,56-52-,61-57-,62-58- |
| InChIKey | YVTAFUVUPQYEII-VUOJGJOXNA-N |
| Mol Weight | 1489.9 g/mol |
| Molecular Formula | C85H134O17P2 |
| Exact Mass | 1488.909627 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 3n98WNEwHDm |
|---|---|
| Name | CL 14:0_22:6_18:4_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1488.909626834 u |
| Formula | C85H134O17P2 |
| InChI | InChI=1S/C85H134O17P2/c1-5-9-13-17-21-25-29-32-35-37-39-41-44-46-50-53-57-61-65-69-82(87)95-75-80(101-84(89)71-67-63-59-55-49-28-24-20-16-12-8-4)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(102-85(90)72-68-64-60-56-52-48-43-34-31-27-23-19-15-11-7-3)76-96-83(88)70-66-62-58-54-51-47-45-42-40-38-36-33-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,32-36,39-43,46-47,50-52,56-58,61-62,79-81,86H,5-8,12,16-20,24,28-31,37-38,44-45,48-49,53-55,59-60,63-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,35-32-,36-33-,41-39-,42-40-,43-34-,50-46-,51-47-,56-52-,61-57-,62-58- |
| InChIKey | YVTAFUVUPQYEII-VUOJGJOXNA-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 | CCCCCCCCCCCCCC(=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)CC\C=C/C\C=C/C\C=C/C\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 |