| SpectraBase Spectrum ID |
8G1cUI7PeiA |
| Name |
DGCC 40:1_36:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1338.237871205 u |
| Formula |
C86H163NO8 |
| InChI |
InChI=1S/C86H163NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-41-42-43-45-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-83(88)93-80-82(81-94-86(85(90)91)92-79-78-87(3,4)5)95-84(89)77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,24-27,82,86H,6-18,20,22-23,28-81H2,1-5H3/b21-19-,26-24-,27-25- |
| InChIKey |
HTUHACWVWSGPQW-DPGWMRFNNA-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/CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
