| SpectraBase Spectrum ID |
K6pL4IapB6I |
| Name |
DLCL 22:7_22:7 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Dilysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1016.481595793 u |
| Formula |
C53H78O15P2 |
| InChI |
InChI=1S/C53H78O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-52(57)63-43-49(54)45-65-69(59,60)67-47-51(56)48-68-70(61,62)66-46-50(55)44-64-53(58)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-32,49-51,54-56H,3-4,33-48H2,1-2H3,(H,59,60)(H,61,62)/b7-5+,8-6+,11-9+,12-10+,15-13-,16-14-,19-17+,20-18+,23-21+,24-22+,27-25+,28-26+,31-29+,32-30+ |
| InChIKey |
YPLWGALVLCZQOR-OACDYTLENA-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/C=C/C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
