| SpectraBase Compound ID | Ib3FMXUxs1A |
|---|---|
| InChI | InChI=1S/C89H144O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-40-41-42-44-46-47-49-52-54-57-60-63-66-69-72-75-87(92)99-78-84(90)79-101-106(95,96)102-80-85(91)81-103-107(97,98)104-83-86(105-89(94)77-74-71-68-65-62-59-56-51-30-27-24-21-18-15-12-9-6-3)82-100-88(93)76-73-70-67-64-61-58-55-53-50-48-45-43-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-36,39-40,42-45,56,59,65,68,84-86,90-91H,4-6,13-15,22-24,31-32,37-38,41,46-55,57-58,60-64,66-67,69-83H2,1-3H3,(H,95,96)(H,97,98)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,40-39-,44-42-,45-43-,59-56-,68-65- |
| InChIKey | FHAQJVBPWHARPU-CWWMKUPUNA-N |
| Mol Weight | 1532.1 g/mol |
| Molecular Formula | C89H144O16P2 |
| Exact Mass | 1530.992963 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4Nt42dtanUe |
|---|---|
| Name | MLCL 20:5_28:5_32:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1530.992962537 u |
| Formula | C89H144O16P2 |
| InChI | InChI=1S/C89H144O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-40-41-42-44-46-47-49-52-54-57-60-63-66-69-72-75-87(92)99-78-84(90)79-101-106(95,96)102-80-85(91)81-103-107(97,98)104-83-86(105-89(94)77-74-71-68-65-62-59-56-51-30-27-24-21-18-15-12-9-6-3)82-100-88(93)76-73-70-67-64-61-58-55-53-50-48-45-43-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-36,39-40,42-45,56,59,65,68,84-86,90-91H,4-6,13-15,22-24,31-32,37-38,41,46-55,57-58,60-64,66-67,69-83H2,1-3H3,(H,95,96)(H,97,98)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,40-39-,44-42-,45-43-,59-56-,68-65- |
| InChIKey | FHAQJVBPWHARPU-CWWMKUPUNA-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/C\C=C/C\C=C/CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\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 |