| SpectraBase Spectrum ID |
3KZjlQrVeYv |
| Name |
MLCL 16:0_16:0_16:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Lysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1114.742561506 u |
| Formula |
C57H112O16P2 |
| InChI |
InChI=1S/C57H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-55(60)67-46-52(58)47-69-74(63,64)70-48-53(59)49-71-75(65,66)72-51-54(73-57(62)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-68-56(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h52-54,58-59H,4-51H2,1-3H3,(H,63,64)(H,65,66) |
| InChIKey |
VGERFNNSKBECLU-UHFFFAOYNA-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(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
