| SpectraBase Compound ID | 9GsGNMzLDyY |
|---|---|
| InChI | InChI=1S/C105H172O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-46-48-49-51-53-54-56-58-60-62-65-67-70-73-76-79-82-85-88-91-103(108)115-94-100(106)95-117-122(111,112)118-96-101(107)97-119-123(113,114)120-99-102(121-105(110)93-90-87-84-81-78-75-72-69-64-33-30-27-24-21-18-15-12-9-6-3)98-116-104(109)92-89-86-83-80-77-74-71-68-66-63-61-59-57-55-52-50-47-45-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-43,46-48,50,64,69,75,78,84,87,100-102,106-107H,4-6,13-15,22-24,31-33,38-39,44-45,49,51-63,65-68,70-74,76-77,79-83,85-86,88-99H2,1-3H3,(H,111,112)(H,113,114)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,37-35-,42-40-,43-41-,48-46-,50-47-,69-64-,78-75-,87-84- |
| InChIKey | LBYWYFTZWQDLGS-WLMMBMAPNA-N |
| Mol Weight | 1752.5 g/mol |
| Molecular Formula | C105H172O16P2 |
| Exact Mass | 1751.212063 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | I7KqoyE0SzA |
|---|---|
| Name | MLCL 22:6_36:6_38:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1751.212063438 u |
| Formula | C105H172O16P2 |
| InChI | InChI=1S/C105H172O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-46-48-49-51-53-54-56-58-60-62-65-67-70-73-76-79-82-85-88-91-103(108)115-94-100(106)95-117-122(111,112)118-96-101(107)97-119-123(113,114)120-99-102(121-105(110)93-90-87-84-81-78-75-72-69-64-33-30-27-24-21-18-15-12-9-6-3)98-116-104(109)92-89-86-83-80-77-74-71-68-66-63-61-59-57-55-52-50-47-45-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-43,46-48,50,64,69,75,78,84,87,100-102,106-107H,4-6,13-15,22-24,31-33,38-39,44-45,49,51-63,65-68,70-74,76-77,79-83,85-86,88-99H2,1-3H3,(H,111,112)(H,113,114)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,37-35-,42-40-,43-41-,48-46-,50-47-,69-64-,78-75-,87-84- |
| InChIKey | LBYWYFTZWQDLGS-WLMMBMAPNA-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/C\C=C/CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC\C=C/C\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 |