| SpectraBase Compound ID | FesmSCHSIdf |
|---|---|
| InChI | InChI=1S/C71H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-39-42-45-48-51-54-57-69(74)81-60-66(72)61-83-88(77,78)84-62-67(73)63-85-89(79,80)86-65-68(87-71(76)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)64-82-70(75)58-55-52-49-46-43-40-36-33-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32,35-36,38-42,46,49,66-68,72-73H,4-6,13-15,22-24,31,33-34,37,43-45,47-48,50-65H2,1-3H3,(H,77,78)(H,79,80)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-32-,40-36-,41-38-,42-39-,49-46- |
| InChIKey | AEIMJPNBDHUETI-NFXSRNSGNA-N |
| Mol Weight | 1283.6 g/mol |
| Molecular Formula | C71H112O16P2 |
| Exact Mass | 1282.742562 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4RRR0zSpI3s |
|---|---|
| Name | MLCL 20:4_20:5_22:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1282.742561506 u |
| Formula | C71H112O16P2 |
| InChI | InChI=1S/C71H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-39-42-45-48-51-54-57-69(74)81-60-66(72)61-83-88(77,78)84-62-67(73)63-85-89(79,80)86-65-68(87-71(76)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)64-82-70(75)58-55-52-49-46-43-40-36-33-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32,35-36,38-42,46,49,66-68,72-73H,4-6,13-15,22-24,31,33-34,37,43-45,47-48,50-65H2,1-3H3,(H,77,78)(H,79,80)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-32-,40-36-,41-38-,42-39-,49-46- |
| InChIKey | AEIMJPNBDHUETI-NFXSRNSGNA-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)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)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 |