| SpectraBase Compound ID | 1O57Tk4NDuB |
|---|---|
| InChI | InChI=1S/C73H120O17P2/c1-5-9-13-17-21-25-29-31-33-35-39-42-46-50-54-58-71(76)84-64-69(90-73(78)60-56-52-48-44-40-36-34-32-30-26-22-18-14-10-6-2)66-88-92(81,82)86-62-67(74)61-85-91(79,80)87-65-68(89-72(77)59-55-51-47-43-38-28-24-20-16-12-8-4)63-83-70(75)57-53-49-45-41-37-27-23-19-15-11-7-3/h9-10,13-14,19,21-23,25-26,31-34,39-40,42,44,50,52,54,56,67-69,74H,5-8,11-12,15-18,20,24,27-30,35-38,41,43,45-49,51,53,55,57-66H2,1-4H3,(H,79,80)(H,81,82)/b13-9-,14-10-,23-19-,25-21-,26-22-,33-31-,34-32-,42-39-,44-40-,54-50-,56-52- |
| InChIKey | HNYOJFMZVGRBMP-ZSLMYEKKNA-N |
| Mol Weight | 1331.7 g/mol |
| Molecular Formula | C73H120O17P2 |
| Exact Mass | 1330.800076 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9oXwY4nn1M9 |
|---|---|
| Name | CL 14:0_14:1_18:5_18:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1330.800076383 u |
| Formula | C73H120O17P2 |
| InChI | InChI=1S/C73H120O17P2/c1-5-9-13-17-21-25-29-31-33-35-39-42-46-50-54-58-71(76)84-64-69(90-73(78)60-56-52-48-44-40-36-34-32-30-26-22-18-14-10-6-2)66-88-92(81,82)86-62-67(74)61-85-91(79,80)87-65-68(89-72(77)59-55-51-47-43-38-28-24-20-16-12-8-4)63-83-70(75)57-53-49-45-41-37-27-23-19-15-11-7-3/h9-10,13-14,19,21-23,25-26,31-34,39-40,42,44,50,52,54,56,67-69,74H,5-8,11-12,15-18,20,24,27-30,35-38,41,43,45-49,51,53,55,57-66H2,1-4H3,(H,79,80)(H,81,82)/b13-9-,14-10-,23-19-,25-21-,26-22-,33-31-,34-32-,42-39-,44-40-,54-50-,56-52- |
| InChIKey | HNYOJFMZVGRBMP-ZSLMYEKKNA-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 | CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)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 |