| SpectraBase Spectrum ID |
B4LvdeJB4db |
| Name |
DGCC 43:0_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1178.018770303 u |
| Formula |
C75H135NO8 |
| InChI |
InChI=1S/C75H135NO8/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-49-51-53-55-57-59-61-63-65-72(77)82-69-71(70-83-75(74(79)80)81-68-67-76(3,4)5)84-73(78)66-64-62-60-58-56-54-52-50-47-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,47,50,54,56,60,62,71,75H,6-8,10,12-14,16,18-20,22,24-46,48-49,51-53,55,57-59,61,63-70H2,1-5H3/b11-9-,17-15-,23-21-,50-47-,56-54-,62-60- |
| InChIKey |
MZEOQMHVISHZOK-MZPCXBHUNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
