| SpectraBase Spectrum ID |
AqWUQpS3eys |
| Name |
DGCC 17:1_21:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
805.643168757 u |
| Formula |
C48H87NO8 |
| InChI |
InChI=1S/C48H87NO8/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-46(51)57-44(43-56-48(47(52)53)54-41-40-49(3,4)5)42-55-45(50)38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18-19,21-23,44,48H,6-15,17,20,24-43H2,1-5H3/b18-16-,21-19-,23-22- |
| InChIKey |
CIRFNDVAOJKUEE-FRABNCMBNA-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/CCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
