| SpectraBase Compound ID | 6ig6JNjM3b6 |
|---|---|
| InChI | InChI=1S/C89H150O17P2/c1-5-9-13-17-21-25-29-33-37-39-41-43-47-49-53-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-55-51-45-35-31-27-23-19-15-11-7-3)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-46-36-32-28-24-20-16-12-8-4)80-100-87(92)74-70-66-62-58-54-50-48-44-42-40-38-34-30-26-22-18-14-10-6-2/h9,11,13,15,21-23,25-27,33-35,37-38,41-45,49,53,61,65,83-85,90H,5-8,10,12,14,16-20,24,28-32,36,39-40,46-48,50-52,54-60,62-64,66-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,15-11-,25-21-,26-22-,27-23-,37-33-,38-34-,43-41-,44-42-,45-35-,53-49-,65-61- |
| InChIKey | GRAAJJMSKMSHLX-BMZMGTGCNA-N |
| Mol Weight | 1554.1 g/mol |
| Molecular Formula | C89H150O17P2 |
| Exact Mass | 1553.034827 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3uvWVnVgnLU |
|---|---|
| Name | CL 40:3_40:9 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1553.034827349 u |
| Formula | C89H150O17P2 |
| InChI | InChI=1S/C89H150O17P2/c1-5-9-13-17-21-25-29-33-37-39-41-43-47-49-53-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-55-51-45-35-31-27-23-19-15-11-7-3)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-46-36-32-28-24-20-16-12-8-4)80-100-87(92)74-70-66-62-58-54-50-48-44-42-40-38-34-30-26-22-18-14-10-6-2/h9,11,13,15,21-23,25-27,33-35,37-38,41-45,49,53,61,65,83-85,90H,5-8,10,12,14,16-20,24,28-32,36,39-40,46-48,50-52,54-60,62-64,66-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,15-11-,25-21-,26-22-,27-23-,37-33-,38-34-,43-41-,44-42-,45-35-,53-49-,65-61- |
| InChIKey | GRAAJJMSKMSHLX-BMZMGTGCNA-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 | CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)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)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 |