| SpectraBase Compound ID | LlRwdXxstpn |
|---|---|
| InChI | InChI=1S/C103H170O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-46-48-50-52-54-56-58-60-63-65-68-71-74-77-80-83-86-89-101(106)113-92-98(104)93-115-120(109,110)116-94-99(105)95-117-121(111,112)118-97-100(119-103(108)91-88-85-82-79-76-73-70-67-62-33-30-27-24-21-18-15-12-9-6-3)96-114-102(107)90-87-84-81-78-75-72-69-66-64-61-59-57-55-53-51-49-47-45-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-43,46,48,62,67,73,76,82,85,98-100,104-105H,4-6,13-15,22-24,31-33,38-39,44-45,47,49-61,63-66,68-72,74-75,77-81,83-84,86-97H2,1-3H3,(H,109,110)(H,111,112)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,37-35-,42-40-,43-41-,48-46-,67-62-,76-73-,85-82- |
| InChIKey | WZFRWCWUTFQVMG-IFUBVWCUNA-N |
| Mol Weight | 1726.4 g/mol |
| Molecular Formula | C103H170O16P2 |
| Exact Mass | 1725.196413 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KeCNpUY2yL |
|---|---|
| Name | MLCL 22:6_36:5_36:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1725.196413374 u |
| Formula | C103H170O16P2 |
| InChI | InChI=1S/C103H170O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-46-48-50-52-54-56-58-60-63-65-68-71-74-77-80-83-86-89-101(106)113-92-98(104)93-115-120(109,110)116-94-99(105)95-117-121(111,112)118-97-100(119-103(108)91-88-85-82-79-76-73-70-67-62-33-30-27-24-21-18-15-12-9-6-3)96-114-102(107)90-87-84-81-78-75-72-69-66-64-61-59-57-55-53-51-49-47-45-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-43,46,48,62,67,73,76,82,85,98-100,104-105H,4-6,13-15,22-24,31-33,38-39,44-45,47,49-61,63-66,68-72,74-75,77-81,83-84,86-97H2,1-3H3,(H,109,110)(H,111,112)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,37-35-,42-40-,43-41-,48-46-,67-62-,76-73-,85-82- |
| InChIKey | WZFRWCWUTFQVMG-IFUBVWCUNA-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/CCCCCCCCCCCCCCCCCCCC(=O)OCC(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)OC(=O)CC\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 |