| SpectraBase Spectrum ID |
H76L6tCSjsd |
| Name |
MLCL 18:3_22:4_28:6 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Lysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1368.852111957 u |
| Formula |
C77H126O16P2 |
| InChI |
InChI=1S/C77H126O16P2/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-39-41-43-45-48-51-54-57-60-63-75(80)87-66-72(78)67-89-94(83,84)90-68-73(79)69-91-95(85,86)92-71-74(93-77(82)65-62-59-56-53-50-47-42-27-24-21-18-15-12-9-6-3)70-88-76(81)64-61-58-55-52-49-46-44-40-38-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-33,35-36,38-42,72-74,78-79H,4-6,13-15,22-24,30-31,34,37,43-71H2,1-3H3,(H,83,84)(H,85,86)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-32-,36-35-,40-38-,41-39-,42-27- |
| InChIKey |
SYFHPRIOQTZZQU-LHDXMZFDNA-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 |
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
