| SpectraBase Spectrum ID |
1grEcM3PR5t |
| Name |
CL 14:1_16:0_18:3_18:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Cardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1362.862676641 u |
| Formula |
C75H128O17P2 |
| InChI |
InChI=1S/C75H128O17P2/c1-5-9-13-17-21-25-29-32-34-37-41-44-48-52-56-60-73(78)86-66-71(92-75(80)62-58-54-50-46-42-38-35-33-30-26-22-18-14-10-6-2)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-39-28-24-20-16-12-8-4)65-85-72(77)59-55-51-47-43-40-36-31-27-23-19-15-11-7-3/h9-10,13-14,20-22,24-26,32-35,41,44,52,56,69-71,76H,5-8,11-12,15-19,23,27-31,36-40,42-43,45-51,53-55,57-68H2,1-4H3,(H,81,82)(H,83,84)/b13-9-,14-10-,24-20-,25-21-,26-22-,34-32-,35-33-,44-41-,56-52- |
| InChIKey |
IRWLEYFXOLLUSQ-VOOGGEEBNA-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 |
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
