| SpectraBase Compound ID | 3thPwrgsKpI |
|---|---|
| InChI | InChI=1S/C101H166O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-46-47-49-51-52-54-56-58-61-63-66-69-72-75-78-81-84-87-99(104)111-90-96(102)91-113-118(107,108)114-92-97(103)93-115-119(109,110)116-95-98(117-101(106)89-86-83-80-77-74-71-68-65-60-33-30-27-24-21-18-15-12-9-6-3)94-112-100(105)88-85-82-79-76-73-70-67-64-62-59-57-55-53-50-48-45-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-43,48,50,60,65,71,74,80,83,96-98,102-103H,4-6,13-15,22-24,31-33,38-39,44-47,49,51-59,61-64,66-70,72-73,75-79,81-82,84-95H2,1-3H3,(H,107,108)(H,109,110)/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-,50-48-,65-60-,74-71-,83-80- |
| InChIKey | COKCSPDKAVTXLS-VFLJCPRHNA-N |
| Mol Weight | 1698.4 g/mol |
| Molecular Formula | C101H166O16P2 |
| Exact Mass | 1697.165113 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BRDp07VFToV |
|---|---|
| Name | MLCL 22:6_34:6_36:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1697.165113245 u |
| Formula | C101H166O16P2 |
| InChI | InChI=1S/C101H166O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-46-47-49-51-52-54-56-58-61-63-66-69-72-75-78-81-84-87-99(104)111-90-96(102)91-113-118(107,108)114-92-97(103)93-115-119(109,110)116-95-98(117-101(106)89-86-83-80-77-74-71-68-65-60-33-30-27-24-21-18-15-12-9-6-3)94-112-100(105)88-85-82-79-76-73-70-67-64-62-59-57-55-53-50-48-45-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-43,48,50,60,65,71,74,80,83,96-98,102-103H,4-6,13-15,22-24,31-33,38-39,44-47,49,51-59,61-64,66-70,72-73,75-79,81-82,84-95H2,1-3H3,(H,107,108)(H,109,110)/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-,50-48-,65-60-,74-71-,83-80- |
| InChIKey | COKCSPDKAVTXLS-VFLJCPRHNA-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/CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCC\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 |