| SpectraBase Compound ID | BE7NWd8jP57 |
|---|---|
| InChI | InChI=1S/C76H113NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-74(79)85-72(71-84-76(75(80)81)82-69-68-77(3,4)5)70-83-73(78)66-64-62-60-58-56-54-52-50-48-46-44-42-40-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-34,36-37,39-41,44-47,50-53,56-59,72,76H,6-7,12-13,18-19,24-25,30-31,35,38,42-43,48-49,54-55,60-71H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,37-36-,40-33-,41-39-,46-44-,47-45-,52-50-,53-51-,58-56-,59-57- |
| InChIKey | KKUIFFUAPCSFSE-JGYCOWJFNA-N |
| Mol Weight | 1168.7 g/mol |
| Molecular Formula | C76H113NO8 |
| Exact Mass | 1167.84662 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KgnR8rLDGAh |
|---|---|
| Name | DGCC 30:8_36:10 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1167.846619595 u |
| Formula | C76H113NO8 |
| InChI | InChI=1S/C76H113NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-74(79)85-72(71-84-76(75(80)81)82-69-68-77(3,4)5)70-83-73(78)66-64-62-60-58-56-54-52-50-48-46-44-42-40-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-34,36-37,39-41,44-47,50-53,56-59,72,76H,6-7,12-13,18-19,24-25,30-31,35,38,42-43,48-49,54-55,60-71H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,37-36-,40-33-,41-39-,46-44-,47-45-,52-50-,53-51-,58-56-,59-57- |
| InChIKey | KKUIFFUAPCSFSE-JGYCOWJFNA-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+H]+ |
| SMILES | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\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 |