| SpectraBase Compound ID | AJUAoJefDBf |
|---|---|
| InChI | InChI=1S/C89H142O17P2/c1-5-9-13-17-21-25-29-33-37-40-41-44-47-50-54-58-62-66-70-74-87(92)100-79-84(105-88(93)75-71-67-63-59-55-51-45-36-32-28-24-20-16-12-8-4)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-48-43-39-35-31-27-23-19-15-11-7-3)80-99-86(91)73-69-65-61-57-53-49-46-42-38-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,33-35,37-39,41,44,46,48-50,52,54,57,60-62,64,66,83-85,90H,5-8,12,16-20,24,28-32,36,40,42-43,45,47,51,53,55-56,58-59,63,65,67-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,44-41-,49-46-,52-48-,54-50-,61-57-,64-60-,66-62- |
| InChIKey | DWBKUHDADXHCOI-FVXWKTBJNA-N |
| Mol Weight | 1546.0 g/mol |
| Molecular Formula | C89H142O17P2 |
| Exact Mass | 1544.972227 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DxU1ntqVrhS |
|---|---|
| Name | CL 18:0_22:6_20:5_20:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1544.972227091 u |
| Formula | C89H142O17P2 |
| InChI | InChI=1S/C89H142O17P2/c1-5-9-13-17-21-25-29-33-37-40-41-44-47-50-54-58-62-66-70-74-87(92)100-79-84(105-88(93)75-71-67-63-59-55-51-45-36-32-28-24-20-16-12-8-4)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-48-43-39-35-31-27-23-19-15-11-7-3)80-99-86(91)73-69-65-61-57-53-49-46-42-38-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,33-35,37-39,41,44,46,48-50,52,54,57,60-62,64,66,83-85,90H,5-8,12,16-20,24,28-32,36,40,42-43,45,47,51,53,55-56,58-59,63,65,67-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,44-41-,49-46-,52-48-,54-50-,61-57-,64-60-,66-62- |
| InChIKey | DWBKUHDADXHCOI-FVXWKTBJNA-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 | CCCCCCCCCCCCCCCCCC(=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)CCC\C=C/C\C=C/C\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 |