| SpectraBase Compound ID | BLs8PfG20fE |
|---|---|
| InChI | InChI=1S/C87H146O17P2/c1-5-9-13-17-21-25-29-33-36-38-40-42-45-49-52-56-60-64-68-72-85(90)98-78-83(104-87(92)74-70-66-62-58-54-50-46-43-41-39-37-34-30-26-22-18-14-10-6-2)80-102-106(95,96)100-76-81(88)75-99-105(93,94)101-79-82(103-86(91)73-69-65-61-57-53-47-32-28-24-20-16-12-8-4)77-97-84(89)71-67-63-59-55-51-48-44-35-31-27-23-19-15-11-7-3/h9,11,13,15,21-23,25-27,33-37,40-44,51,55,63,67,81-83,88H,5-8,10,12,14,16-20,24,28-32,38-39,45-50,52-54,56-62,64-66,68-80H2,1-4H3,(H,93,94)(H,95,96)/b13-9-,15-11-,25-21-,26-22-,27-23-,36-33-,37-34-,42-40-,43-41-,44-35-,55-51-,67-63- |
| InChIKey | LPCJTRFFTWHFRZ-VPUHTFIVNA-N |
| Mol Weight | 1526.1 g/mol |
| Molecular Formula | C87H146O17P2 |
| Exact Mass | 1525.003527 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KW5XsM9dexC |
|---|---|
| Name | CL 16:0_18:5_22:3_22:4 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1525.003527220 u |
| Formula | C87H146O17P2 |
| InChI | InChI=1S/C87H146O17P2/c1-5-9-13-17-21-25-29-33-36-38-40-42-45-49-52-56-60-64-68-72-85(90)98-78-83(104-87(92)74-70-66-62-58-54-50-46-43-41-39-37-34-30-26-22-18-14-10-6-2)80-102-106(95,96)100-76-81(88)75-99-105(93,94)101-79-82(103-86(91)73-69-65-61-57-53-47-32-28-24-20-16-12-8-4)77-97-84(89)71-67-63-59-55-51-48-44-35-31-27-23-19-15-11-7-3/h9,11,13,15,21-23,25-27,33-37,40-44,51,55,63,67,81-83,88H,5-8,10,12,14,16-20,24,28-32,38-39,45-50,52-54,56-62,64-66,68-80H2,1-4H3,(H,93,94)(H,95,96)/b13-9-,15-11-,25-21-,26-22-,27-23-,36-33-,37-34-,42-40-,43-41-,44-35-,55-51-,67-63- |
| InChIKey | LPCJTRFFTWHFRZ-VPUHTFIVNA-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 | CCCCCCCCCCCCCCCC(=O)OC(COC(=O)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(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |