| SpectraBase Compound ID | 6BYsk2I4d7i |
|---|---|
| InChI | InChI=1S/C89H144O17P2/c1-5-9-13-17-21-25-29-33-37-39-41-43-47-50-54-58-62-66-70-74-87(92)100-80-85(106-89(94)76-72-68-64-60-56-52-48-44-42-40-38-34-30-26-22-18-14-10-6-2)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(105-88(93)75-71-67-63-59-55-51-46-36-32-28-24-20-16-12-8-4)79-99-86(91)73-69-65-61-57-53-49-45-35-31-27-23-19-15-11-7-3/h9,11-13,15-16,21-28,33-38,41-46,53,57,65,69,83-85,90H,5-8,10,14,17-20,29-32,39-40,47-52,54-56,58-64,66-68,70-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,43-41-,44-42-,45-35-,46-36-,57-53-,69-65- |
| InChIKey | XXEGHZPMIRVRPP-IDEYHKSFNA-N |
| Mol Weight | 1548.1 g/mol |
| Molecular Formula | C89H144O17P2 |
| Exact Mass | 1546.987877 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2XhxyWpXHN9 |
|---|---|
| Name | CL 36:8_44:7 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1546.987877156 u |
| Formula | C89H144O17P2 |
| InChI | InChI=1S/C89H144O17P2/c1-5-9-13-17-21-25-29-33-37-39-41-43-47-50-54-58-62-66-70-74-87(92)100-80-85(106-89(94)76-72-68-64-60-56-52-48-44-42-40-38-34-30-26-22-18-14-10-6-2)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(105-88(93)75-71-67-63-59-55-51-46-36-32-28-24-20-16-12-8-4)79-99-86(91)73-69-65-61-57-53-49-45-35-31-27-23-19-15-11-7-3/h9,11-13,15-16,21-28,33-38,41-46,53,57,65,69,83-85,90H,5-8,10,14,17-20,29-32,39-40,47-52,54-56,58-64,66-68,70-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,43-41-,44-42-,45-35-,46-36-,57-53-,69-65- |
| InChIKey | XXEGHZPMIRVRPP-IDEYHKSFNA-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 | CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\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 |