| SpectraBase Compound ID | 1DeJqtBnweH |
|---|---|
| InChI | InChI=1S/C73H118O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-71(76)83-62-68(74)63-85-90(79,80)86-64-69(75)65-87-91(81,82)88-67-70(89-73(78)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)66-84-72(77)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-34,36-37,40,43,49,52,68-70,74-75H,4-6,13-15,22-24,31-32,35,38-39,41-42,44-48,50-51,53-67H2,1-3H3,(H,79,80)(H,81,82)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,37-34-,43-40-,52-49- |
| InChIKey | RWWAEIBCNNWNBW-JNXUNDQGNA-N |
| Mol Weight | 1313.7 g/mol |
| Molecular Formula | C73H118O16P2 |
| Exact Mass | 1312.789512 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7apYUVRRu0K |
|---|---|
| Name | MLCL 20:5_22:4_22:4 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1312.789511700 u |
| Formula | C73H118O16P2 |
| InChI | InChI=1S/C73H118O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-71(76)83-62-68(74)63-85-90(79,80)86-64-69(75)65-87-91(81,82)88-67-70(89-73(78)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)66-84-72(77)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-34,36-37,40,43,49,52,68-70,74-75H,4-6,13-15,22-24,31-32,35,38-39,41-42,44-48,50-51,53-67H2,1-3H3,(H,79,80)(H,81,82)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,37-34-,43-40-,52-49- |
| InChIKey | RWWAEIBCNNWNBW-JNXUNDQGNA-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/CCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\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 |