| SpectraBase Compound ID | 21shVBvJWs1 |
|---|---|
| InChI | InChI=1S/C83H136O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,33-37,39-42,44,47,51,59,63,77-79,84H,5-8,12,16-20,24,28-32,38,43,45-46,48-50,52-58,60-62,64-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,37-33-,39-34-,40-35-,41-36-,44-42-,51-47-,63-59- |
| InChIKey | IDJITNPZBVLBTJ-DCKDTFBRNA-N |
| Mol Weight | 1467.9 g/mol |
| Molecular Formula | C83H136O17P2 |
| Exact Mass | 1466.925277 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | wVOT0zPdyf |
|---|---|
| Name | CL 18:1_20:4_18:3_18:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1466.925276898 u |
| Formula | C83H136O17P2 |
| InChI | InChI=1S/C83H136O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,33-37,39-42,44,47,51,59,63,77-79,84H,5-8,12,16-20,24,28-32,38,43,45-46,48-50,52-58,60-62,64-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,37-33-,39-34-,40-35-,41-36-,44-42-,51-47-,63-59- |
| InChIKey | IDJITNPZBVLBTJ-DCKDTFBRNA-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)OC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\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 |