| SpectraBase Spectrum ID |
6ZurKT5d8IQ |
| Name |
MLCL 18:2_24:4_24:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Lysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1346.867762022 u |
| Formula |
C75H128O16P2 |
| InChI |
InChI=1S/C75H128O16P2/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-41-43-46-49-52-55-58-61-73(78)85-64-70(76)65-87-92(81,82)88-66-71(77)67-89-93(83,84)90-69-72(91-75(80)63-60-57-54-51-48-45-40-27-24-21-18-15-12-9-6-3)68-86-74(79)62-59-56-53-50-47-44-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h16-21,25-29,32-35,38-42,70-72,76-77H,4-15,22-24,30-31,36-37,43-69H2,1-3H3,(H,81,82)(H,83,84)/b19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,40-27-,41-38-,42-39- |
| InChIKey |
KDUJFNVFBUGCNJ-HHXYLAEWNA-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 |
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
