| SpectraBase Spectrum ID |
ITcnsmtW8Hu |
| Name |
DGCC 8:0_28:7 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
769.549268371 u |
| Formula |
C46H75NO8 |
| InChI |
InChI=1S/C46H75NO8/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-44(49)55-42(40-53-43(48)36-34-32-11-9-7-2)41-54-46(45(50)51)52-39-38-47(3,4)5/h8,10,13-14,16-17,19-20,22-23,25-26,28-29,42,46H,6-7,9,11-12,15,18,21,24,27,30-41H2,1-5H3/b10-8-,14-13-,17-16-,20-19-,23-22-,26-25-,29-28- |
| InChIKey |
FSCSNULHXMAJNQ-ZDNAGYMQNA-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 |
CCCCCCCC(=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 |
