| SpectraBase Spectrum ID |
KT5qDALPzmq |
| Name |
DGCC 21:2_28:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
957.799669401 u |
| Formula |
C59H107NO8 |
| InChI |
InChI=1S/C59H107NO8/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-57(62)68-55(54-67-59(58(63)64)65-52-51-60(3,4)5)53-66-56(61)49-47-45-43-41-39-37-35-33-25-23-21-19-17-15-13-11-9-7-2/h17-20,23-26,55,59H,6-16,21-22,27-54H2,1-5H3/b19-17-,20-18-,25-23-,26-24- |
| InChIKey |
ZOWDTXLVWCYFHV-XHFJISOBNA-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/CCCCCCCCCCCCCCCC(=O)OC(COC(OCC[N+](C)(C)C)C([O-])=O)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
