| SpectraBase Compound ID | 8xGUTBL8h6r |
|---|---|
| InChI | InChI=1S/C53H92O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-52(57)63-43-49(54)45-65-69(59,60)67-47-51(56)48-68-70(61,62)66-46-50(55)44-64-53(58)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,9,11,13,15,17,19,21,23,25,27,29,31,49-51,54-56H,3-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-48H2,1-2H3,(H,59,60)(H,61,62)/b7-5+,11-9+,15-13-,19-17+,23-21+,27-25+,31-29+ |
| InChIKey | MMSBBFNRNAJKCV-MHMWINTANA-N |
| Mol Weight | 1031.3 g/mol |
| Molecular Formula | C53H92O15P2 |
| Exact Mass | 1030.591146 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | xZS8hHdjTm |
|---|---|
| Name | DLCL 22:0_22:7 |
| Classification | Glycerophospholipids [GP] |
| Comments | Dilysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1030.591146243 u |
| Formula | C53H92O15P2 |
| InChI | InChI=1S/C53H92O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-52(57)63-43-49(54)45-65-69(59,60)67-47-51(56)48-68-70(61,62)66-46-50(55)44-64-53(58)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,9,11,13,15,17,19,21,23,25,27,29,31,49-51,54-56H,3-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-48H2,1-2H3,(H,59,60)(H,61,62)/b7-5+,11-9+,15-13-,19-17+,23-21+,27-25+,31-29+ |
| InChIKey | MMSBBFNRNAJKCV-MHMWINTANA-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 | CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)CCCCC\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 |