| SpectraBase Compound ID | Ld751yYtItt |
|---|---|
| InChI | InChI=1S/C91H146O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-42-45-47-50-53-56-59-62-65-68-71-74-77-89(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)79-76-73-70-67-64-61-58-55-52-49-44-39-36-33-30-27-24-21-18-15-12-9-6-3)84-102-90(95)78-75-72-69-66-63-60-57-54-51-48-46-43-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,42-43,45-46,49-54,86-88,92-93H,4-6,13-15,22-24,31-33,40-41,44,47-48,55-85H2,1-3H3,(H,97,98)(H,99,100)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,45-42-,46-43-,52-49-,53-50-,54-51- |
| InChIKey | LTFIRPNTDBFWEJ-JVPRTBPPNA-N |
| Mol Weight | 1558.1 g/mol |
| Molecular Formula | C91H146O16P2 |
| Exact Mass | 1557.008613 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 877swTbm7rT |
|---|---|
| Name | MLCL 26:5_28:6_28:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1557.008612601 u |
| Formula | C91H146O16P2 |
| InChI | InChI=1S/C91H146O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-42-45-47-50-53-56-59-62-65-68-71-74-77-89(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)79-76-73-70-67-64-61-58-55-52-49-44-39-36-33-30-27-24-21-18-15-12-9-6-3)84-102-90(95)78-75-72-69-66-63-60-57-54-51-48-46-43-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,42-43,45-46,49-54,86-88,92-93H,4-6,13-15,22-24,31-33,40-41,44,47-48,55-85H2,1-3H3,(H,97,98)(H,99,100)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,45-42-,46-43-,52-49-,53-50-,54-51- |
| InChIKey | LTFIRPNTDBFWEJ-JVPRTBPPNA-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/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)CCCCCCCC\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 |