| SpectraBase Spectrum ID |
JVgawCBkcZU |
| Name |
MLCL 18:3_18:3_20:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Lysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1204.695611313 u |
| Formula |
C65H106O16P2 |
| InChI |
InChI=1S/C65H106O16P2/c1-4-7-10-13-16-19-22-25-28-29-32-34-36-39-42-45-48-51-63(68)75-54-60(66)55-77-82(71,72)78-56-61(67)57-79-83(73,74)80-59-62(81-65(70)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)58-76-64(69)52-49-46-43-40-37-33-30-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30-32,34,39,42,60-62,66-67H,4-6,13-15,22-24,29,33,35-38,40-41,43-59H2,1-3H3,(H,71,72)(H,73,74)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,42-39- |
| InChIKey |
CWLHQYUCRFITEE-PEBUCEGTNA-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)CCC\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 |
