| SpectraBase Compound ID | FcPLXUqAzRN |
|---|---|
| InChI | InChI=1S/C91H138O17P2/c1-5-9-13-17-21-25-29-33-37-40-42-45-48-51-55-59-63-67-71-75-88(93)101-81-86(107-90(95)77-73-69-65-61-57-53-47-36-32-28-24-20-16-12-8-4)83-105-109(97,98)103-79-85(92)80-104-110(99,100)106-84-87(108-91(96)78-74-70-66-62-58-54-50-44-39-35-31-27-23-19-15-11-7-3)82-102-89(94)76-72-68-64-60-56-52-49-46-43-41-38-34-30-26-22-18-14-10-6-2/h9-16,21-28,33-39,42-43,45-47,51-52,55-57,61,63-64,67-69,73,85-87,92H,5-8,17-20,29-32,40-41,44,48-50,53-54,58-60,62,65-66,70-72,74-84H2,1-4H3,(H,97,98)(H,99,100)/b13-9-,14-10-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,45-42-,46-43-,47-36-,55-51-,56-52-,61-57-,67-63-,68-64-,73-69- |
| InChIKey | QHDHVSPUGYYSIX-AEEYRWNMNA-N |
| Mol Weight | 1566.0 g/mol |
| Molecular Formula | C91H138O17P2 |
| Exact Mass | 1564.940927 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Er6hxgvMDSU |
|---|---|
| Name | CL 40:11_42:9 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1564.940926963 u |
| Formula | C91H138O17P2 |
| InChI | InChI=1S/C91H138O17P2/c1-5-9-13-17-21-25-29-33-37-40-42-45-48-51-55-59-63-67-71-75-88(93)101-81-86(107-90(95)77-73-69-65-61-57-53-47-36-32-28-24-20-16-12-8-4)83-105-109(97,98)103-79-85(92)80-104-110(99,100)106-84-87(108-91(96)78-74-70-66-62-58-54-50-44-39-35-31-27-23-19-15-11-7-3)82-102-89(94)76-72-68-64-60-56-52-49-46-43-41-38-34-30-26-22-18-14-10-6-2/h9-16,21-28,33-39,42-43,45-47,51-52,55-57,61,63-64,67-69,73,85-87,92H,5-8,17-20,29-32,40-41,44,48-50,53-54,58-60,62,65-66,70-72,74-84H2,1-4H3,(H,97,98)(H,99,100)/b13-9-,14-10-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,45-42-,46-43-,47-36-,55-51-,56-52-,61-57-,67-63-,68-64-,73-69- |
| InChIKey | QHDHVSPUGYYSIX-AEEYRWNMNA-N |
| Ion Polarity | P |
| 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+NH4]+ |
| SMILES | CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OC(COC(=O)CC\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(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)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 |