| SpectraBase Spectrum ID |
VSbyIwEnWZ |
| Name |
CL 14:0_22:6_16:0_16:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Cardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1396.940926963 u |
| Formula |
C77H138O17P2 |
| InChI |
InChI=1S/C77H138O17P2/c1-5-9-13-17-21-25-29-32-33-34-35-36-37-40-43-46-50-54-58-62-75(80)88-67-72(93-76(81)63-59-55-51-47-41-28-24-20-16-12-8-4)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(94-77(82)64-60-56-52-48-44-39-31-27-23-19-15-11-7-3)68-87-74(79)61-57-53-49-45-42-38-30-26-22-18-14-10-6-2/h9,13,21,25,32-33,35-36,40,43,50,54,71-73,78H,5-8,10-12,14-20,22-24,26-31,34,37-39,41-42,44-49,51-53,55-70H2,1-4H3,(H,83,84)(H,85,86)/b13-9-,25-21-,33-32-,36-35-,43-40-,54-50- |
| InChIKey |
LDLWXKDLHQRGBX-DNFUQEASNA-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)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
