| SpectraBase Spectrum ID |
7kaJh0PesSe |
| Name |
DLCL 22:0_22:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Dilysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1036.638096437 u |
| Formula |
C53H98O15P2 |
| InChI |
InChI=1S/C53H98O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-52(57)63-43-49(54)45-65-69(59,60)67-47-51(56)48-68-70(61,62)66-46-50(55)44-64-53(58)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,49-51,54-56H,3-10,12,14-16,18,20-22,24,26-28,30,32-48H2,1-2H3,(H,59,60)(H,61,62)/b13-11-,19-17-,25-23-,31-29- |
| InChIKey |
AZLGLDDTBXDHEQ-GLCRACHLNA-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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
