| SpectraBase Compound ID | EpMlBqRaRxF |
|---|---|
| InChI | InChI=1S/C61H119NO8/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-59(64)70-57(55-68-58(63)51-49-47-13-11-9-7-2)56-69-61(60(65)66)67-54-53-62(3,4)5/h57,61H,6-56H2,1-5H3 |
| InChIKey | VHGRQTGOEPRPKN-UHFFFAOYNA-N |
| Mol Weight | 994.6 g/mol |
| Molecular Formula | C61H119NO8 |
| Exact Mass | 993.89357 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CrejCLTMzNU |
|---|---|
| Name | DGCC 9:0_42:0 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 993.893569788 u |
| Formula | C61H119NO8 |
| InChI | InChI=1S/C61H119NO8/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-59(64)70-57(55-68-58(63)51-49-47-13-11-9-7-2)56-69-61(60(65)66)67-54-53-62(3,4)5/h57,61H,6-56H2,1-5H3 |
| InChIKey | VHGRQTGOEPRPKN-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(OCC[N+](C)(C)C)C([O-])=O)COC(=O)CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |