| SpectraBase Compound ID | Eyr9niVtULR |
|---|---|
| InChI | InChI=1S/C97H162O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-47-49-51-53-55-57-60-62-65-68-71-74-77-80-83-95(100)107-86-92(98)87-109-114(103,104)110-88-93(99)89-111-115(105,106)112-91-94(113-97(102)85-82-79-76-73-70-67-64-59-30-27-24-21-18-15-12-9-6-3)90-108-96(101)84-81-78-75-72-69-66-63-61-58-56-54-52-50-48-46-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-36,39-42,64,67,73,76,92-94,98-99H,4-6,13-15,22-24,31-32,37-38,43-63,65-66,68-72,74-75,77-91H2,1-3H3,(H,103,104)(H,105,106)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,41-39-,42-40-,67-64-,76-73- |
| InChIKey | ROAIWGBCYXYDJU-OALSVJFGNA-N |
| Mol Weight | 1646.3 g/mol |
| Molecular Formula | C97H162O16P2 |
| Exact Mass | 1645.133813 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2KX4OHlA9CN |
|---|---|
| Name | MLCL 20:5_34:5_34:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1645.133813116 u |
| Formula | C97H162O16P2 |
| InChI | InChI=1S/C97H162O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-47-49-51-53-55-57-60-62-65-68-71-74-77-80-83-95(100)107-86-92(98)87-109-114(103,104)110-88-93(99)89-111-115(105,106)112-91-94(113-97(102)85-82-79-76-73-70-67-64-59-30-27-24-21-18-15-12-9-6-3)90-108-96(101)84-81-78-75-72-69-66-63-61-58-56-54-52-50-48-46-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-36,39-42,64,67,73,76,92-94,98-99H,4-6,13-15,22-24,31-32,37-38,43-63,65-66,68-72,74-75,77-91H2,1-3H3,(H,103,104)(H,105,106)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,41-39-,42-40-,67-64-,76-73- |
| InChIKey | ROAIWGBCYXYDJU-OALSVJFGNA-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)CCCCCCCCCCCCCCCCC\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 |