| SpectraBase Compound ID | 4If1WjW0bRN |
|---|---|
| InChI | InChI=1S/C73H122O17P2/c1-5-9-13-17-21-25-29-32-33-36-39-42-46-50-54-58-71(76)84-63-68(89-72(77)59-55-51-47-43-37-28-24-20-16-12-8-4)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-35-31-27-23-19-15-11-7-3)64-83-70(75)57-53-49-45-41-38-34-30-26-22-18-14-10-6-2/h9,13-15,18-21,24-27,30-33,39,42,50,54,67-69,74H,5-8,10-12,16-17,22-23,28-29,34-38,40-41,43-49,51-53,55-66H2,1-4H3,(H,79,80)(H,81,82)/b13-9-,18-14-,19-15-,24-20-,25-21-,30-26-,31-27-,33-32-,42-39-,54-50- |
| InChIKey | CGCRKCMVLQOVLU-XPOHTIEANA-N |
| Mol Weight | 1333.7 g/mol |
| Molecular Formula | C73H122O17P2 |
| Exact Mass | 1332.815726 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5zVVX21WH32 |
|---|---|
| Name | CL 14:1_18:5_16:2_16:2 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1332.815726447 u |
| Formula | C73H122O17P2 |
| InChI | InChI=1S/C73H122O17P2/c1-5-9-13-17-21-25-29-32-33-36-39-42-46-50-54-58-71(76)84-63-68(89-72(77)59-55-51-47-43-37-28-24-20-16-12-8-4)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-35-31-27-23-19-15-11-7-3)64-83-70(75)57-53-49-45-41-38-34-30-26-22-18-14-10-6-2/h9,13-15,18-21,24-27,30-33,39,42,50,54,67-69,74H,5-8,10-12,16-17,22-23,28-29,34-38,40-41,43-49,51-53,55-66H2,1-4H3,(H,79,80)(H,81,82)/b13-9-,18-14-,19-15-,24-20-,25-21-,30-26-,31-27-,33-32-,42-39-,54-50- |
| InChIKey | CGCRKCMVLQOVLU-XPOHTIEANA-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 | CCCC\C=C/CCCCCCCC(=O)OC(COC(=O)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(COC(=O)CCCCCCC\C=C/C\C=C/CCC)OC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |