| SpectraBase Compound ID | BgN4XnzcQwh |
|---|---|
| InChI | InChI=1S/C70H105NO8/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-68(73)79-66(65-78-70(69(74)75)76-63-62-71(3,4)5)64-77-67(72)60-58-56-54-52-50-48-46-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-25,27-28,30-31,33-34,36-37,39-40,42-43,45-47,50-53,66,70H,6-7,12-13,18-19,23,26,29,32,35,38,41,44,48-49,54-65H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-42-,46-21-,47-45-,52-50-,53-51- |
| InChIKey | YMZFPJAGPAMXRK-PQMYBUKHNA-N |
| Mol Weight | 1088.6 g/mol |
| Molecular Formula | C70H105NO8 |
| Exact Mass | 1087.784019 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BlXWen3Ve8p |
|---|---|
| Name | DGCC 18:4_42:12 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1087.784019337 u |
| Formula | C70H105NO8 |
| InChI | InChI=1S/C70H105NO8/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-68(73)79-66(65-78-70(69(74)75)76-63-62-71(3,4)5)64-77-67(72)60-58-56-54-52-50-48-46-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-25,27-28,30-31,33-34,36-37,39-40,42-43,45-47,50-53,66,70H,6-7,12-13,18-19,23,26,29,32,35,38,41,44,48-49,54-65H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-42-,46-21-,47-45-,52-50-,53-51- |
| InChIKey | YMZFPJAGPAMXRK-PQMYBUKHNA-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/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/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |