| SpectraBase Spectrum ID |
3BhFxdj1BLU |
| Name |
MLCL 14:1_14:1_16:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Lysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1052.633011056 u |
| Formula |
C53H98O16P2 |
| InChI |
InChI=1S/C53H98O16P2/c1-4-7-10-13-16-19-22-23-26-28-30-33-36-39-51(56)63-42-48(54)43-65-70(59,60)66-44-49(55)45-67-71(61,62)68-47-50(69-53(58)41-38-35-32-29-25-21-18-15-12-9-6-3)46-64-52(57)40-37-34-31-27-24-20-17-14-11-8-5-2/h14-15,17-19,22,48-50,54-55H,4-13,16,20-21,23-47H2,1-3H3,(H,59,60)(H,61,62)/b17-14-,18-15-,22-19- |
| InChIKey |
MYKHVDJOXPOOSR-SASKFMPENA-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 |
CCCCCC\C=C/CCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
