| SpectraBase Spectrum ID |
2L2lieI9j0g |
| Name |
MLCL 14:0_14:0_18:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Lysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1084.695611313 u |
| Formula |
C55H106O16P2 |
| InChI |
InChI=1S/C55H106O16P2/c1-4-7-10-13-16-19-22-23-24-25-28-30-32-35-38-41-53(58)65-44-50(56)45-67-72(61,62)68-46-51(57)47-69-73(63,64)70-49-52(71-55(60)43-40-37-34-31-27-21-18-15-12-9-6-3)48-66-54(59)42-39-36-33-29-26-20-17-14-11-8-5-2/h23-24,50-52,56-57H,4-22,25-49H2,1-3H3,(H,61,62)(H,63,64)/b24-23- |
| InChIKey |
GQTZIERKMMZVQN-VHXPQNKSNA-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 |
CCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
