| SpectraBase Compound ID | 1OteL9yC76B |
|---|---|
| InChI | InChI=1S/C93H150O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-40-41-42-43-44-45-46-48-50-51-53-56-58-61-64-67-70-73-76-79-91(96)103-82-88(94)83-105-110(99,100)106-84-89(95)85-107-111(101,102)108-87-90(109-93(98)81-78-75-72-69-66-63-60-55-30-27-24-21-18-15-12-9-6-3)86-104-92(97)80-77-74-71-68-65-62-59-57-54-52-49-47-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-36,39-40,42-43,47,49,54,57,60,63,69,72,88-90,94-95H,4-6,13-15,22-24,31-32,37-38,41,44-46,48,50-53,55-56,58-59,61-62,64-68,70-71,73-87H2,1-3H3,(H,99,100)(H,101,102)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,40-39-,43-42-,49-47-,57-54-,63-60-,72-69- |
| InChIKey | PWSQUDHPYJUCNI-QDGZRDAENA-N |
| Mol Weight | 1586.2 g/mol |
| Molecular Formula | C93H150O16P2 |
| Exact Mass | 1585.039913 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | E7H3BwHoewo |
|---|---|
| Name | MLCL 20:5_28:6_36:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1585.039912730 u |
| Formula | C93H150O16P2 |
| InChI | InChI=1S/C93H150O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-40-41-42-43-44-45-46-48-50-51-53-56-58-61-64-67-70-73-76-79-91(96)103-82-88(94)83-105-110(99,100)106-84-89(95)85-107-111(101,102)108-87-90(109-93(98)81-78-75-72-69-66-63-60-55-30-27-24-21-18-15-12-9-6-3)86-104-92(97)80-77-74-71-68-65-62-59-57-54-52-49-47-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-36,39-40,42-43,47,49,54,57,60,63,69,72,88-90,94-95H,4-6,13-15,22-24,31-32,37-38,41,44-46,48,50-53,55-56,58-59,61-62,64-68,70-71,73-87H2,1-3H3,(H,99,100)(H,101,102)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,40-39-,43-42-,49-47-,57-54-,63-60-,72-69- |
| InChIKey | PWSQUDHPYJUCNI-QDGZRDAENA-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/C\C=C/CCCC(=O)OC(COC(=O)CCCCCCCC\C=C/C\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)CCCCCCCCCCCCCCCC\C=C/C\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 |