| SpectraBase Spectrum ID |
LD1ghEYJNBt |
| Name |
DLCL 20:5_20:6 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Dilysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
966.465945728 u |
| Formula |
C49H76O15P2 |
| InChI |
InChI=1S/C49H76O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(53)59-39-45(50)41-61-65(55,56)63-43-47(52)44-64-66(57,58)62-42-46(51)40-60-49(54)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-9,11-15,17-21,23-27,30,32,45-47,50-52H,3-4,10,16,22,28-29,31,33-44H2,1-2H3,(H,55,56)(H,57,58)/b7-5-,8-6-,11-9+,14-12-,15-13+,19-17-,20-18-,23-21+,26-24-,27-25+,32-30- |
| InChIKey |
FBTJYRZVGUXMEV-VNLSOULBNA-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/C\C=C/C\C=C/CCCC(=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=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
