| SpectraBase Compound ID | EawUA9lehiV |
|---|---|
| InChI | InChI=1S/C77H126O17P2/c1-5-9-13-17-21-25-29-32-34-35-37-39-43-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-40-36-33-30-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-41-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-42-38-31-27-23-19-15-11-7-3/h9-10,13-15,19-22,24-27,31-34,36-37,39,44,46,48,50,71-73,78H,5-8,11-12,16-18,23,28-30,35,38,40-43,45,47,49,51-70H2,1-4H3,(H,83,84)(H,85,86)/b13-9-,14-10-,19-15-,24-20-,25-21-,26-22-,31-27-,34-32-,36-33-,39-37-,48-44-,50-46- |
| InChIKey | CXMRUYPBCNUXNA-NFJBSSFZNA-N |
| Mol Weight | 1385.8 g/mol |
| Molecular Formula | C77H126O17P2 |
| Exact Mass | 1384.847027 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JPsRyiIFmG7 |
|---|---|
| Name | CL 30:3_38:9 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1384.847026576 u |
| Formula | C77H126O17P2 |
| InChI | InChI=1S/C77H126O17P2/c1-5-9-13-17-21-25-29-32-34-35-37-39-43-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-40-36-33-30-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-41-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-42-38-31-27-23-19-15-11-7-3/h9-10,13-15,19-22,24-27,31-34,36-37,39,44,46,48,50,71-73,78H,5-8,11-12,16-18,23,28-30,35,38,40-43,45,47,49,51-70H2,1-4H3,(H,83,84)(H,85,86)/b13-9-,14-10-,19-15-,24-20-,25-21-,26-22-,31-27-,34-32-,36-33-,39-37-,48-44-,50-46- |
| InChIKey | CXMRUYPBCNUXNA-NFJBSSFZNA-N |
| Ion Polarity | P |
| 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+NH4]+ |
| SMILES | CCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\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 |