| SpectraBase Compound ID | 3EhTcsAlGuj |
|---|---|
| InChI | InChI=1S/C69H112O16P2/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-37-40-43-46-49-52-55-67(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)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)62-80-68(73)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,31,33-35,38,44,47,64-66,70-71H,4-6,13-15,22-24,30,32,36-37,39-43,45-46,48-63H2,1-3H3,(H,75,76)(H,77,78)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,38-35-,47-44- |
| InChIKey | HGAKKNKNUJRYQB-SWJBTLINNA-N |
| Mol Weight | 1259.6 g/mol |
| Molecular Formula | C69H112O16P2 |
| Exact Mass | 1258.742562 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 73M54YDQooc |
|---|---|
| Name | MLCL 18:3_20:5_22:4 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1258.742561506 u |
| Formula | C69H112O16P2 |
| InChI | InChI=1S/C69H112O16P2/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-37-40-43-46-49-52-55-67(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)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)62-80-68(73)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,31,33-35,38,44,47,64-66,70-71H,4-6,13-15,22-24,30,32,36-37,39-43,45-46,48-63H2,1-3H3,(H,75,76)(H,77,78)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,38-35-,47-44- |
| InChIKey | HGAKKNKNUJRYQB-SWJBTLINNA-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)OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)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 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |