| SpectraBase Spectrum ID |
GSFDwNudAAE |
| Name |
MLCL 18:3_28:6_28:6 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Lysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1448.914712215 u |
| Formula |
C83H134O16P2 |
| InChI |
InChI=1S/C83H134O16P2/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-46-49-51-54-57-60-63-66-69-81(86)93-72-78(84)73-95-100(89,90)96-74-79(85)75-97-101(91,92)98-77-80(99-83(88)71-68-65-62-59-56-53-48-27-24-21-18-15-12-9-6-3)76-94-82(87)70-67-64-61-58-55-52-50-47-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-35,38-41,44-48,78-80,84-85H,4-6,13-15,22-24,30-31,36-37,42-43,49-77H2,1-3H3,(H,89,90)(H,91,92)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,40-38-,41-39-,46-44-,47-45-,48-27- |
| InChIKey |
JYASNDHZKCKVKA-UZZOLNCFNA-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 |
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
