| SpectraBase Spectrum ID |
qoLnEDaNWH |
| Name |
MLCL 14:0_18:0_18:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Lysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1142.773861635 u |
| Formula |
C59H116O16P2 |
| InChI |
InChI=1S/C59H116O16P2/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-57(62)69-48-54(60)49-71-76(65,66)72-50-55(61)51-73-77(67,68)74-53-56(75-59(64)47-44-41-38-35-30-21-18-15-12-9-6-3)52-70-58(63)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h54-56,60-61H,4-53H2,1-3H3,(H,65,66)(H,67,68) |
| InChIKey |
HFAJOQLZBFSRNU-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 |
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
