| SpectraBase Spectrum ID |
3VrqBt6GxVU |
| Name |
DGCC 9:0_16:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
625.455367985 u |
| Formula |
C35H63NO8 |
| InChI |
InChI=1S/C35H63NO8/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-26-33(38)44-31(29-42-32(37)25-23-21-13-11-9-7-2)30-43-35(34(39)40)41-28-27-36(3,4)5/h10,12,15-16,31,35H,6-9,11,13-14,17-30H2,1-5H3/b12-10-,16-15- |
| InChIKey |
CPWJISPOGKWMHU-LYZHNOTLNA-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 |
CCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
