| SpectraBase Compound ID | 3mXKQZ9caMB |
|---|---|
| InChI | InChI=1S/C81H136O17P2/c1-5-9-13-17-21-25-29-33-35-36-37-38-40-43-46-50-54-58-62-66-79(84)92-72-77(98-81(86)68-64-60-56-52-48-44-39-34-30-26-22-18-14-10-6-2)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-47-42-32-28-24-20-16-12-8-4)71-91-78(83)65-61-57-53-49-45-41-31-27-23-19-15-11-7-3/h9-10,13-14,21-22,25-28,31-35,37-39,43,46,54,58,75-77,82H,5-8,11-12,15-20,23-24,29-30,36,40-42,44-45,47-53,55-57,59-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,14-10-,25-21-,26-22-,31-27-,32-28-,35-33-,38-37-,39-34-,46-43-,58-54- |
| InChIKey | HPXJIYVKIMOUMG-GBIJEIEINA-N |
| Mol Weight | 1443.9 g/mol |
| Molecular Formula | C81H136O17P2 |
| Exact Mass | 1442.925277 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GTZSQcCNTzy |
|---|---|
| Name | CL 16:1_16:1_18:3_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1442.925276898 u |
| Formula | C81H136O17P2 |
| InChI | InChI=1S/C81H136O17P2/c1-5-9-13-17-21-25-29-33-35-36-37-38-40-43-46-50-54-58-62-66-79(84)92-72-77(98-81(86)68-64-60-56-52-48-44-39-34-30-26-22-18-14-10-6-2)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-47-42-32-28-24-20-16-12-8-4)71-91-78(83)65-61-57-53-49-45-41-31-27-23-19-15-11-7-3/h9-10,13-14,21-22,25-28,31-35,37-39,43,46,54,58,75-77,82H,5-8,11-12,15-20,23-24,29-30,36,40-42,44-45,47-53,55-57,59-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,14-10-,25-21-,26-22-,31-27-,32-28-,35-33-,38-37-,39-34-,46-43-,58-54- |
| InChIKey | HPXJIYVKIMOUMG-GBIJEIEINA-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 | CCCCCC\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)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |