| SpectraBase Spectrum ID |
GoK8fb1x5yx |
| Name |
MLCL 16:0_18:0_18:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Lysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1168.789511700 u |
| Formula |
C61H118O16P2 |
| InChI |
InChI=1S/C61H118O16P2/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-59(64)71-50-56(62)51-73-78(67,68)74-52-57(63)53-75-79(69,70)76-55-58(77-61(66)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)54-72-60(65)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25,27,56-58,62-63H,4-24,26,28-55H2,1-3H3,(H,67,68)(H,69,70)/b27-25- |
| InChIKey |
NWVSOVDXJYSRCE-RFBIWTDZNA-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(COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
