| SpectraBase Spectrum ID |
1foTo0qOIOk |
| Name |
CL 20:3_20:3_20:3_22:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Cardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1579.050477413 u |
| Formula |
C91H152O17P2 |
| InChI |
InChI=1S/C91H152O17P2/c1-5-9-13-17-21-25-29-33-37-41-42-46-48-52-56-60-64-68-72-76-89(94)102-82-87(108-91(96)78-74-70-66-62-58-54-50-45-40-36-32-28-24-20-16-12-8-4)84-106-110(99,100)104-80-85(92)79-103-109(97,98)105-83-86(107-90(95)77-73-69-65-61-57-53-49-44-39-35-31-27-23-19-15-11-7-3)81-101-88(93)75-71-67-63-59-55-51-47-43-38-34-30-26-22-18-14-10-6-2/h9-16,21-28,33-40,42,46,85-87,92H,5-8,17-20,29-32,41,43-45,47-84H2,1-4H3,(H,97,98)(H,99,100)/b13-9-,14-10-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,46-42- |
| InChIKey |
WPVXPNKBSUNZRO-IKGXJCFNNA-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 |
CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\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 |
