| SpectraBase Spectrum ID |
EjpIQJ3cw1d |
| Name |
CL 14:0_18:3_14:0_18:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Cardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1336.847026576 u |
| Formula |
C73H126O17P2 |
| InChI |
InChI=1S/C73H126O17P2/c1-5-9-13-17-21-25-29-31-33-35-39-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-37-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-38-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-40-36-34-32-30-26-22-18-14-10-6-2/h9-10,13-14,21-22,25-26,31-34,39,41,49,53,67-69,74H,5-8,11-12,15-20,23-24,27-30,35-38,40,42-48,50-52,54-66H2,1-4H3,(H,79,80)(H,81,82)/b13-9-,14-10-,25-21-,26-22-,33-31-,34-32-,41-39-,53-49- |
| InChIKey |
NLSLPLVMXJECQG-RMNDSOLGNA-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 |
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)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)CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
