| SpectraBase Spectrum ID |
3intmaAWsuP |
| Name |
DLCL 18:4_18:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Dilysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
916.450295664 u |
| Formula |
C45H74O15P2 |
| InChI |
InChI=1S/C45H74O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)55-35-41(46)37-57-61(51,52)59-39-43(48)40-60-62(53,54)58-38-42(47)36-56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-20,41-43,46-48H,3-4,21-40H2,1-2H3,(H,51,52)(H,53,54)/b7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17-,20-18- |
| InChIKey |
PBPIMUFYPMDNCC-YNKYXNIINA-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/CCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)CCCCCCC\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 |
