| SpectraBase Spectrum ID |
75Lq8vtJCl0 |
| Name |
MLCL 18:3_18:3_22:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Lysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1234.742561506 u |
| Formula |
C67H112O16P2 |
| InChI |
InChI=1S/C67H112O16P2/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-38-41-44-47-50-53-65(70)77-56-62(68)57-79-84(73,74)80-58-63(69)59-81-85(75,76)82-61-64(83-67(72)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)60-78-66(71)54-51-48-45-42-39-35-32-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30-33,62-64,68-69H,4-6,13-15,22-24,29,34-61H2,1-3H3,(H,73,74)(H,75,76)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27- |
| InChIKey |
VDVSYVHBJYRTDI-RKZADARFNA-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)CCCCCCCC\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 |
