| SpectraBase Spectrum ID |
1ImMKWJpDFD |
| Name |
DGCC 16:2_19:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
761.580568500 u |
| Formula |
C45H79NO8 |
| InChI |
InChI=1S/C45H79NO8/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-43(48)54-41(40-53-45(44(49)50)51-38-37-46(3,4)5)39-52-42(47)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h11,13,16-19,21-22,41,45H,6-10,12,14-15,20,23-40H2,1-5H3/b13-11-,18-16-,19-17-,22-21- |
| InChIKey |
JTSDIPKZLRHNFQ-UCHXSRIUNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(OCC[N+](C)(C)C)C([O-])=O)COC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
