| SpectraBase Spectrum ID |
BJ8BOthNK0K |
| Name |
DLCL 24:4_24:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Dilysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1084.638096437 u |
| Formula |
C57H98O15P2 |
| InChI |
InChI=1S/C57H98O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-56(61)67-47-53(58)49-69-73(63,64)71-51-55(60)52-72-74(65,66)70-50-54(59)48-68-57(62)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,53-55,58-60H,3-10,15-16,21-22,27-28,33-52H2,1-2H3,(H,63,64)(H,65,66)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30- |
| InChIKey |
NFBSUIUAZAOQCQ-XCHUKFSYNA-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 |
CCCCC\C=C/C\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/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
