| SpectraBase Spectrum ID |
1kKfJ1B8FYX |
| Name |
DLCL 18:5_22:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Dilysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
968.481595793 u |
| Formula |
C49H78O15P2 |
| InChI |
InChI=1S/C49H78O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-49(54)60-40-46(51)42-62-66(57,58)64-44-47(52)43-63-65(55,56)61-41-45(50)39-59-48(53)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,10-14,16-19,21-23,25-28,45-47,50-52H,3-4,9,15,20,24,29-44H2,1-2H3,(H,55,56)(H,57,58)/b7-5-,8-6+,12-10+,13-11-,16-14-,19-17-,22-21-,23-18-,27-25+,28-26- |
| InChIKey |
AXXMWCLUNOBHOR-FUYZXWDDNA-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/CCCCCC(=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\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
