| SpectraBase Spectrum ID |
AEGXdm2oySn |
| Name |
CL 18:2_22:3_18:3_20:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Cardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1527.019177285 u |
| Formula |
C87H148O17P2 |
| InChI |
InChI=1S/C87H148O17P2/c1-5-9-13-17-21-25-29-33-37-39-40-42-46-48-52-56-60-64-68-72-85(90)98-78-83(104-87(92)74-70-66-62-58-54-50-44-36-32-28-24-20-16-12-8-4)80-102-106(95,96)100-76-81(88)75-99-105(93,94)101-79-82(103-86(91)73-69-65-61-57-53-49-43-35-31-27-23-19-15-11-7-3)77-97-84(89)71-67-63-59-55-51-47-45-41-38-34-30-26-22-18-14-10-6-2/h10-11,14-15,21-28,33-38,40,42-44,81-83,88H,5-9,12-13,16-20,29-32,39,41,45-80H2,1-4H3,(H,93,94)(H,95,96)/b14-10-,15-11-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,42-40-,43-35-,44-36- |
| InChIKey |
ZJKCWGGNDFCWOZ-XKNMNCRPNA-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/CCCCCCCC(=O)OC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\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 |
