SpectraBase Compound ID | 82DeQeVvyls |
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InChI | InChI=1S/C85H142O17P2/c1-5-9-13-17-21-25-29-32-35-37-39-41-44-46-50-53-57-61-65-69-82(87)95-75-80(101-84(89)71-67-63-59-55-49-28-24-20-16-12-8-4)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(102-85(90)72-68-64-60-56-52-48-43-34-31-27-23-19-15-11-7-3)76-96-83(88)70-66-62-58-54-51-47-45-42-40-38-36-33-30-26-22-18-14-10-6-2/h11,15,20-27,32-36,39-43,52,56,64,68,79-81,86H,5-10,12-14,16-19,28-31,37-38,44-51,53-55,57-63,65-67,69-78H2,1-4H3,(H,91,92)(H,93,94)/b15-11-,24-20-,25-21-,26-22-,27-23-,35-32-,36-33-,41-39-,42-40-,43-34-,56-52-,68-64- |
InChIKey | ULOOPNUTESXOIH-WAIXUISQNA-N |
Mol Weight | 1498.0 g/mol |
Molecular Formula | C85H142O17P2 |
Exact Mass | 1496.972227 g/mol |
SpectraBase Spectrum ID | 3nBi40iCdtq |
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Name | CL 14:1_22:3_18:5_22:3 |
Classification | Glycerophospholipids [GP] |
Comments | Cardiolipin |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 1496.972227091 u |
Formula | C85H142O17P2 |
InChI | InChI=1S/C85H142O17P2/c1-5-9-13-17-21-25-29-32-35-37-39-41-44-46-50-53-57-61-65-69-82(87)95-75-80(101-84(89)71-67-63-59-55-49-28-24-20-16-12-8-4)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(102-85(90)72-68-64-60-56-52-48-43-34-31-27-23-19-15-11-7-3)76-96-83(88)70-66-62-58-54-51-47-45-42-40-38-36-33-30-26-22-18-14-10-6-2/h11,15,20-27,32-36,39-43,52,56,64,68,79-81,86H,5-10,12-14,16-19,28-31,37-38,44-51,53-55,57-63,65-67,69-78H2,1-4H3,(H,91,92)(H,93,94)/b15-11-,24-20-,25-21-,26-22-,27-23-,35-32-,36-33-,41-39-,42-40-,43-34-,56-52-,68-64- |
InChIKey | ULOOPNUTESXOIH-WAIXUISQNA-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/C\C=C/CCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |