SpectraBase Spectrum ID |
GPR7csB2clc |
Name |
CL 16:0_18:0_16:0_20:5 |
Classification |
Glycerophospholipids [GP] |
Comments |
Cardiolipin |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
1426.987877156 u |
Formula |
C79H144O17P2 |
InChI |
InChI=1S/C79H144O17P2/c1-5-9-13-17-21-25-29-33-35-36-38-42-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-40-32-28-24-20-16-12-8-4)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-45-39-31-27-23-19-15-11-7-3)69-89-76(81)63-59-55-51-47-43-41-37-34-30-26-22-18-14-10-6-2/h9,13,21,25,33,35,38,42,48,52,73-75,80H,5-8,10-12,14-20,22-24,26-32,34,36-37,39-41,43-47,49-51,53-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,25-21-,35-33-,42-38-,52-48- |
InChIKey |
XVZNIUUHIVVSML-BXKOINKFNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |