| SpectraBase Spectrum ID |
6ZcxOXwGBtM |
| Name |
CL 32:0_38:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Cardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1431.019177285 u |
| Formula |
C79H148O17P2 |
| InChI |
InChI=1S/C79H148O17P2/c1-5-9-13-17-21-25-29-32-34-35-36-37-39-42-45-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-40-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-43-28-24-20-16-12-8-4)69-89-76(81)63-59-55-51-47-44-41-38-33-30-26-22-18-14-10-6-2/h21,25,32,34,36-37,73-75,80H,5-20,22-24,26-31,33,35,38-72H2,1-4H3,(H,85,86)(H,87,88)/b25-21-,34-32-,37-36- |
| InChIKey |
SOJVJXRJDLLJFP-CWFDLEGWNA-N |
| Ion Polarity |
P |
| 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+NH4]+ |
| SMILES |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
