| SpectraBase Spectrum ID |
KhKw16ddMtA |
| Name |
DGCC 40:2_44:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1448.347421655 u |
| Formula |
C94H177NO8 |
| InChI |
InChI=1S/C94H177NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-45-46-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-92(97)103-90(89-102-94(93(98)99)100-87-86-95(3,4)5)88-101-91(96)84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,24-27,90,94H,6-17,22-23,28-89H2,1-5H3/b20-18-,21-19-,26-24-,27-25- |
| InChIKey |
KXNJDDVQNSBOEU-LKONLTQMNA-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 |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(OCC[N+](C)(C)C)C([O-])=O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
