| SpectraBase Spectrum ID |
HpUg4HumwWm |
| Name |
DGCC 13:1_18:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
707.533618307 u |
| Formula |
C41H73NO8 |
| InChI |
InChI=1S/C41H73NO8/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(44)50-37(36-49-41(40(45)46)47-34-33-42(3,4)5)35-48-38(43)31-29-27-25-23-17-15-13-11-9-7-2/h11,13-14,16,19-20,37,41H,6-10,12,15,17-18,21-36H2,1-5H3/b13-11-,16-14-,20-19- |
| InChIKey |
VENUVWUUHMPOGX-POEGSJNRNA-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 |
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(OCC[N+](C)(C)C)C([O-])=O)COC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
