| SpectraBase Spectrum ID |
3yyR5WrhDkU |
| Name |
CL 16:1_16:1_16:1_22:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Cardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1420.940926963 u |
| Formula |
C79H138O17P2 |
| InChI |
InChI=1S/C79H138O17P2/c1-5-9-13-17-21-25-29-33-34-35-36-37-38-42-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-41-32-28-24-20-16-12-8-4)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-45-40-31-27-23-19-15-11-7-3)69-89-76(81)63-59-55-51-47-43-39-30-26-22-18-14-10-6-2/h9,13,21,25-28,30-34,36-37,42,44,73-75,80H,5-8,10-12,14-20,22-24,29,35,38-41,43,45-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,25-21-,30-26-,31-27-,32-28-,34-33-,37-36-,44-42- |
| InChIKey |
YUSOKHRSEHADNR-RALHTBDXNA-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)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
