| SpectraBase Spectrum ID |
4eSZwpolvdy |
| Name |
CL 14:0_14:0_16:0_20:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Cardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1346.925276898 u |
| Formula |
C73H136O17P2 |
| InChI |
InChI=1S/C73H136O17P2/c1-5-9-13-17-21-25-29-31-32-33-34-36-39-42-46-50-54-58-71(76)84-64-69(90-73(78)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2)66-88-92(81,82)86-62-67(74)61-85-91(79,80)87-65-68(89-72(77)59-55-51-47-43-38-28-24-20-16-12-8-4)63-83-70(75)57-53-49-45-41-37-27-23-19-15-11-7-3/h9,13,21,25,31-32,67-69,74H,5-8,10-12,14-20,22-24,26-30,33-66H2,1-4H3,(H,79,80)(H,81,82)/b13-9-,25-21-,32-31- |
| InChIKey |
MKACHYNAIRALIL-RDRQYNSXNA-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)OC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
