| SpectraBase Compound ID | BltnaTABxSi |
|---|---|
| InChI | InChI=1S/C91H148O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-39-40-41-42-43-44-45-47-49-51-53-56-59-62-65-68-71-74-77-89(94)101-80-86(92)81-103-108(97,98)104-82-87(93)83-105-109(99,100)106-85-88(107-91(96)79-76-73-70-67-64-61-58-55-50-33-30-27-24-21-18-15-12-9-6-3)84-102-90(95)78-75-72-69-66-63-60-57-54-52-48-46-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,39-40,48,50,52,55,61,64,70,73,86-88,92-93H,4-6,13-15,22-24,31-33,38,41-47,49,51,53-54,56-60,62-63,65-69,71-72,74-85H2,1-3H3,(H,97,98)(H,99,100)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,37-35-,40-39-,52-48-,55-50-,64-61-,73-70- |
| InChIKey | YVPJZICKXMERNW-QVAIICFUNA-N |
| Mol Weight | 1560.1 g/mol |
| Molecular Formula | C91H148O16P2 |
| Exact Mass | 1559.024263 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1a19ndfbzez |
|---|---|
| Name | MLCL 22:6_26:5_34:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1559.024262666 u |
| Formula | C91H148O16P2 |
| InChI | InChI=1S/C91H148O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-39-40-41-42-43-44-45-47-49-51-53-56-59-62-65-68-71-74-77-89(94)101-80-86(92)81-103-108(97,98)104-82-87(93)83-105-109(99,100)106-85-88(107-91(96)79-76-73-70-67-64-61-58-55-50-33-30-27-24-21-18-15-12-9-6-3)84-102-90(95)78-75-72-69-66-63-60-57-54-52-48-46-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,39-40,48,50,52,55,61,64,70,73,86-88,92-93H,4-6,13-15,22-24,31-33,38,41-47,49,51,53-54,56-60,62-63,65-69,71-72,74-85H2,1-3H3,(H,97,98)(H,99,100)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,37-35-,40-39-,52-48-,55-50-,64-61-,73-70- |
| InChIKey | YVPJZICKXMERNW-QVAIICFUNA-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/CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\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 |