| SpectraBase Compound ID | AovaLZZx6T3 |
|---|---|
| InChI | InChI=1S/C62H119NO8/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-60(65)71-58(56-69-59(64)52-50-48-46-13-11-9-7-2)57-70-62(61(66)67)68-55-54-63(3,4)5/h19-20,58,62H,6-18,21-57H2,1-5H3/b20-19- |
| InChIKey | MDRRSXCHJRTFHT-VXPUYCOJNA-N |
| Mol Weight | 1006.6 g/mol |
| Molecular Formula | C62H119NO8 |
| Exact Mass | 1005.89357 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Cozj3tjqxhb |
|---|---|
| Name | DGCC 10:0_42:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1005.893569788 u |
| Formula | C62H119NO8 |
| InChI | InChI=1S/C62H119NO8/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-60(65)71-58(56-69-59(64)52-50-48-46-13-11-9-7-2)57-70-62(61(66)67)68-55-54-63(3,4)5/h19-20,58,62H,6-18,21-57H2,1-5H3/b20-19- |
| InChIKey | MDRRSXCHJRTFHT-VXPUYCOJNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(OCC[N+](C)(C)C)C([O-])=O)COC(=O)CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |