| SpectraBase Spectrum ID |
FNe00qhB2pA |
| Name |
DGCC 16:4_30:8 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
899.627518693 u |
| Formula |
C56H85NO8 |
| InChI |
InChI=1S/C56H85NO8/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-54(59)65-52(51-64-56(55(60)61)62-49-48-57(3,4)5)50-63-53(58)46-44-42-40-38-36-34-19-17-15-13-11-9-7-2/h8-11,14-17,20-21,23-24,26-27,29-30,32-34,36-37,39-40,42,52,56H,6-7,12-13,18-19,22,25,28,31,35,38,41,43-51H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,21-20-,24-23-,27-26-,30-29-,33-32-,36-34-,39-37-,42-40- |
| InChIKey |
CXNQXRAWESFBLC-KJYBZYOFNA-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)CCCC\C=C/C\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 |
