| SpectraBase Compound ID | GFtsB710fC9 |
|---|---|
| InChI | InChI=1S/C87H138O17P2/c1-5-9-13-17-21-25-29-33-37-40-44-47-51-55-59-63-67-71-84(89)97-77-82(103-86(91)73-69-65-61-57-53-49-43-36-32-28-24-20-16-12-8-4)79-101-105(93,94)99-75-81(88)76-100-106(95,96)102-80-83(104-87(92)74-70-66-62-58-54-50-46-42-39-35-31-27-23-19-15-11-7-3)78-98-85(90)72-68-64-60-56-52-48-45-41-38-34-30-26-22-18-14-10-6-2/h9-16,21-28,33-39,43-48,50,55,59,81-83,88H,5-8,17-20,29-32,40-42,49,51-54,56-58,60-80H2,1-4H3,(H,93,94)(H,95,96)/b13-9-,14-10-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,43-36-,47-44-,48-45-,50-46-,59-55- |
| InChIKey | BDGYGYBHVMZRQV-HOUFGNOLNA-N |
| Mol Weight | 1518.0 g/mol |
| Molecular Formula | C87H138O17P2 |
| Exact Mass | 1516.940927 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BA9ckVkttt8 |
|---|---|
| Name | CL 18:3_20:5_20:4_20:4 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1516.940926963 u |
| Formula | C87H138O17P2 |
| InChI | InChI=1S/C87H138O17P2/c1-5-9-13-17-21-25-29-33-37-40-44-47-51-55-59-63-67-71-84(89)97-77-82(103-86(91)73-69-65-61-57-53-49-43-36-32-28-24-20-16-12-8-4)79-101-105(93,94)99-75-81(88)76-100-106(95,96)102-80-83(104-87(92)74-70-66-62-58-54-50-46-42-39-35-31-27-23-19-15-11-7-3)78-98-85(90)72-68-64-60-56-52-48-45-41-38-34-30-26-22-18-14-10-6-2/h9-16,21-28,33-39,43-48,50,55,59,81-83,88H,5-8,17-20,29-32,40-42,49,51-54,56-58,60-80H2,1-4H3,(H,93,94)(H,95,96)/b13-9-,14-10-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,43-36-,47-44-,48-45-,50-46-,59-55- |
| InChIKey | BDGYGYBHVMZRQV-HOUFGNOLNA-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 | CC\C=C/C\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)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\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 |