| SpectraBase Compound ID | 5BElWvBGkDh |
|---|---|
| InChI | InChI=1S/C85H140O17P2/c1-5-9-13-17-21-25-29-33-37-38-39-40-44-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-43-36-32-28-24-20-16-12-8-4)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-35-31-27-23-19-15-11-7-3)75-95-82(87)69-65-61-57-53-49-45-41-34-30-26-22-18-14-10-6-2/h9,12-13,16,21,24-25,28,33-37,39-43,46,50,52,56,58,62,64,68,79-81,86H,5-8,10-11,14-15,17-20,22-23,26-27,29-32,38,44-45,47-49,51,53-55,57,59-61,63,65-67,69-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,16-12-,25-21-,28-24-,37-33-,40-39-,41-34-,42-35-,43-36-,50-46-,56-52-,62-58-,68-64- |
| InChIKey | XFDPRZUDHNKVBZ-KHJGRHOHNA-N |
| Mol Weight | 1496.0 g/mol |
| Molecular Formula | C85H140O17P2 |
| Exact Mass | 1494.956577 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 | CtmJ8yJQK13 |
|---|---|
| Name | CL 18:1_18:1_18:5_22:6 |
| 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/c1-5-9-13-17-21-25-29-33-37-38-39-40-44-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-43-36-32-28-24-20-16-12-8-4)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-35-31-27-23-19-15-11-7-3)75-95-82(87)69-65-61-57-53-49-45-41-34-30-26-22-18-14-10-6-2/h9,12-13,16,21,24-25,28,33-37,39-43,46,50,52,56,58,62,64,68,79-81,86H,5-8,10-11,14-15,17-20,22-23,26-27,29-32,38,44-45,47-49,51,53-55,57,59-61,63,65-67,69-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,16-12-,25-21-,28-24-,37-33-,40-39-,41-34-,42-35-,43-36-,50-46-,56-52-,62-58-,68-64- |
| InChIKey | XFDPRZUDHNKVBZ-KHJGRHOHNA-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)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)CCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |