| SpectraBase Compound ID | 8rXz9QK1hn1 |
|---|---|
| InChI | InChI=1S/C89H146O17P2/c1-5-9-13-17-21-25-29-33-37-40-41-44-47-50-54-58-62-66-70-74-87(92)100-80-85(106-89(94)76-72-68-64-60-56-52-48-43-39-35-31-27-23-19-15-11-7-3)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(105-88(93)75-71-67-63-59-55-51-45-36-32-28-24-20-16-12-8-4)79-99-86(91)73-69-65-61-57-53-49-46-42-38-34-30-26-22-18-14-10-6-2/h10-12,14-16,21-28,33-39,41,44-45,48,52,60,64,83-85,90H,5-9,13,17-20,29-32,40,42-43,46-47,49-51,53-59,61-63,65-82H2,1-4H3,(H,95,96)(H,97,98)/b14-10-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,44-41-,45-36-,52-48-,64-60- |
| InChIKey | WPCFMYKFPOCRCW-XMPVKKBQNA-N |
| Mol Weight | 1550.1 g/mol |
| Molecular Formula | C89H146O17P2 |
| Exact Mass | 1549.003527 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8IUz5WnhZeI |
|---|---|
| Name | CL 18:3_20:3_20:5_22:3 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1549.003527220 u |
| Formula | C89H146O17P2 |
| InChI | InChI=1S/C89H146O17P2/c1-5-9-13-17-21-25-29-33-37-40-41-44-47-50-54-58-62-66-70-74-87(92)100-80-85(106-89(94)76-72-68-64-60-56-52-48-43-39-35-31-27-23-19-15-11-7-3)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(105-88(93)75-71-67-63-59-55-51-45-36-32-28-24-20-16-12-8-4)79-99-86(91)73-69-65-61-57-53-49-46-42-38-34-30-26-22-18-14-10-6-2/h10-12,14-16,21-28,33-39,41,44-45,48,52,60,64,83-85,90H,5-9,13,17-20,29-32,40,42-43,46-47,49-51,53-59,61-63,65-82H2,1-4H3,(H,95,96)(H,97,98)/b14-10-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,44-41-,45-36-,52-48-,64-60- |
| InChIKey | WPCFMYKFPOCRCW-XMPVKKBQNA-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)CCCCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\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 |