| SpectraBase Spectrum ID |
GZhsf2DiWPV |
| Name |
MLCL 20:4_20:4_20:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Lysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1256.726911442 u |
| Formula |
C69H110O16P2 |
| InChI |
InChI=1S/C69H110O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-67(72)79-58-64(70)59-81-86(75,76)82-60-65(71)61-83-87(77,78)84-63-66(85-69(74)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-80-68(73)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,43,46,64-66,70-71H,4-6,13-15,22-24,31-33,40-42,44-45,47-63H2,1-3H3,(H,75,76)(H,77,78)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43- |
| InChIKey |
PYHWKYVUFHJXDD-CWBUQHRONA-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/C\C=C/CCCCCCC(=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)CCCCCC\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 |
