| SpectraBase Compound ID | EHerTFqdapl |
|---|---|
| InChI | InChI=1S/C52H101NO8/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-50(55)61-48(47-60-52(51(56)57)58-45-44-53(3,4)5)46-59-49(54)42-40-38-36-34-32-17-15-13-11-9-7-2/h48,52H,6-47H2,1-5H3 |
| InChIKey | BSGRPKTYLMICOX-UHFFFAOYNA-N |
| Mol Weight | 868.4 g/mol |
| Molecular Formula | C52H101NO8 |
| Exact Mass | 867.752719 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LmyfZpjTtha |
|---|---|
| Name | DGCC 14:0_28:0 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 867.752719208 u |
| Formula | C52H101NO8 |
| InChI | InChI=1S/C52H101NO8/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-50(55)61-48(47-60-52(51(56)57)58-45-44-53(3,4)5)46-59-49(54)42-40-38-36-34-32-17-15-13-11-9-7-2/h48,52H,6-47H2,1-5H3 |
| InChIKey | BSGRPKTYLMICOX-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(OCC[N+](C)(C)C)C([O-])=O)COC(=O)CCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |