| SpectraBase Spectrum ID |
1yYM0Cod66b |
| Name |
MLCL 18:3_18:3_26:6 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Lysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1286.773861635 u |
| Formula |
C71H116O16P2 |
| InChI |
InChI=1S/C71H116O16P2/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-38-40-42-45-48-51-54-57-69(74)81-60-66(72)61-83-88(77,78)84-62-67(73)63-85-89(79,80)86-65-68(87-71(76)59-56-53-50-47-44-41-37-27-24-21-18-15-12-9-6-3)64-82-70(75)58-55-52-49-46-43-39-36-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30-31,33-34,36-38,40,66-68,72-73H,4-6,13-15,22-24,29,32,35,39,41-65H2,1-3H3,(H,77,78)(H,79,80)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,34-33-,36-26-,37-27-,40-38- |
| InChIKey |
XYHMTQDCFNAVIB-MUNUWMTRNA-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)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\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 |
