| SpectraBase Spectrum ID |
7Fe5atnR1WW |
| Name |
DGCC 16:4_28:7 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
873.611868629 u |
| Formula |
C54H83NO8 |
| InChI |
InChI=1S/C54H83NO8/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-52(57)63-50(49-62-54(53(58)59)60-47-46-55(3,4)5)48-61-51(56)44-42-40-38-36-34-32-19-17-15-13-11-9-7-2/h8-11,14-17,20-21,23-24,26-27,29-30,32-35,38,40,50,54H,6-7,12-13,18-19,22,25,28,31,36-37,39,41-49H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,21-20-,24-23-,27-26-,30-29-,34-32-,35-33-,40-38- |
| InChIKey |
LUOHZUBGHRHYQT-OJXZNIQINA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCC\C=C/C\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 |
