| SpectraBase Compound ID | 3ssUKIyoAS |
|---|---|
| InChI | InChI=1S/C91H144O17P2/c1-5-9-13-17-21-25-29-33-37-40-42-45-49-52-56-60-64-68-72-76-89(94)102-82-87(108-91(96)78-74-70-66-62-58-54-50-46-43-41-38-34-30-26-22-18-14-10-6-2)84-106-110(99,100)104-80-85(92)79-103-109(97,98)105-83-86(107-90(95)77-73-69-65-61-57-53-47-36-32-28-24-20-16-12-8-4)81-101-88(93)75-71-67-63-59-55-51-48-44-39-35-31-27-23-19-15-11-7-3/h9-11,13-15,21-28,33-39,42-43,45-48,51-52,56,59,63-64,68,85-87,92H,5-8,12,16-20,29-32,40-41,44,49-50,53-55,57-58,60-62,65-67,69-84H2,1-4H3,(H,97,98)(H,99,100)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,45-42-,46-43-,47-36-,51-48-,56-52-,63-59-,68-64- |
| InChIKey | NJDSUZXDQPDFNU-ZCXKKHCENA-N |
| Mol Weight | 1572.1 g/mol |
| Molecular Formula | C91H144O17P2 |
| Exact Mass | 1570.987877 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LQzuSd3h8N8 |
|---|---|
| Name | CL 18:2_20:5_22:4_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1570.987877156 u |
| Formula | C91H144O17P2 |
| InChI | InChI=1S/C91H144O17P2/c1-5-9-13-17-21-25-29-33-37-40-42-45-49-52-56-60-64-68-72-76-89(94)102-82-87(108-91(96)78-74-70-66-62-58-54-50-46-43-41-38-34-30-26-22-18-14-10-6-2)84-106-110(99,100)104-80-85(92)79-103-109(97,98)105-83-86(107-90(95)77-73-69-65-61-57-53-47-36-32-28-24-20-16-12-8-4)81-101-88(93)75-71-67-63-59-55-51-48-44-39-35-31-27-23-19-15-11-7-3/h9-11,13-15,21-28,33-39,42-43,45-48,51-52,56,59,63-64,68,85-87,92H,5-8,12,16-20,29-32,40-41,44,49-50,53-55,57-58,60-62,65-67,69-84H2,1-4H3,(H,97,98)(H,99,100)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,45-42-,46-43-,47-36-,51-48-,56-52-,63-59-,68-64- |
| InChIKey | NJDSUZXDQPDFNU-ZCXKKHCENA-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 | CCCCC\C=C/C\C=C/CCCCCCCC(=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(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\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 |