| SpectraBase Compound ID | Bid8zlrBF7v |
|---|---|
| InChI | InChI=1S/C70H107NO8/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-68(73)79-66(65-78-70(69(74)75)76-63-62-71(3,4)5)64-77-67(72)60-58-56-54-52-50-48-46-44-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25-26,28-29,31-32,34-35,37-38,40-41,43,45-46,48-49,51,66,70H,6-7,12-13,18-19,24,27,30,33,36,39,42,44,47,50,52-65H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,45-43-,48-46-,51-49- |
| InChIKey | BWANOCWAIIBICU-AOKDLOJWNA-N |
| Mol Weight | 1090.6 g/mol |
| Molecular Formula | C70H107NO8 |
| Exact Mass | 1089.799669 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DmnPqEnmXeZ |
|---|---|
| Name | DGCC 20:4_40:11 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1089.799669401 u |
| Formula | C70H107NO8 |
| InChI | InChI=1S/C70H107NO8/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-68(73)79-66(65-78-70(69(74)75)76-63-62-71(3,4)5)64-77-67(72)60-58-56-54-52-50-48-46-44-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25-26,28-29,31-32,34-35,37-38,40-41,43,45-46,48-49,51,66,70H,6-7,12-13,18-19,24,27,30,33,36,39,42,44,47,50,52-65H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,45-43-,48-46-,51-49- |
| InChIKey | BWANOCWAIIBICU-AOKDLOJWNA-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/CCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCC\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/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |