| SpectraBase Spectrum ID |
4WyPYs1P32n |
| Name |
DGCC 11:0_21:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
723.564918435 u |
| Formula |
C42H77NO8 |
| InChI |
InChI=1S/C42H77NO8/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-40(45)51-38(37-50-42(41(46)47)48-35-34-43(3,4)5)36-49-39(44)32-30-28-26-15-13-11-9-7-2/h16-17,19-20,38,42H,6-15,18,21-37H2,1-5H3/b17-16-,20-19- |
| InChIKey |
BNGUFJQTFSGSST-LTXDKZCQNA-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 |
CCCCCCCCCCC(=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 |
