| SpectraBase Spectrum ID |
KYSPiR9cl83 |
| Name |
CL 16:2_18:3_16:2_20:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Cardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1416.909626834 u |
| Formula |
C79H134O17P2 |
| InChI |
InChI=1S/C79H134O17P2/c1-5-9-13-17-21-25-29-33-35-36-38-42-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-40-32-28-24-20-16-12-8-4)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-45-39-31-27-23-19-15-11-7-3)69-89-76(81)63-59-55-51-47-43-41-37-34-30-26-22-18-14-10-6-2/h9-10,13-16,19-22,25-28,31-35,37,73-75,80H,5-8,11-12,17-18,23-24,29-30,36,38-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,14-10-,19-15-,20-16-,25-21-,26-22-,31-27-,32-28-,35-33-,37-34- |
| InChIKey |
FKIPJRQYXGAMGG-FWCVKPBENA-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 |
CCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
