| SpectraBase Spectrum ID |
IV1FjI2mdr5 |
| Name |
DLCL 20:3_22:7 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Dilysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
996.512895921 u |
| Formula |
C51H82O15P2 |
| InChI |
InChI=1S/C51H82O15P2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-51(56)62-42-48(53)44-64-68(59,60)66-46-49(54)45-65-67(57,58)63-43-47(52)41-61-50(55)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,9,11-15,17-22,24-28,30,47-49,52-54H,3-4,6,8,10,16,23,29,31-46H2,1-2H3,(H,57,58)(H,59,60)/b7-5+,11-9+,14-12-,15-13-,19-17+,20-18-,22-21+,26-24+,27-25-,30-28+ |
| InChIKey |
BKBZNQZZBXEIIT-BEEQFVAANA-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/CCCCCCC(=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/C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
