| SpectraBase Spectrum ID |
1MoSKLPmqoX |
| Name |
DGCC 16:2_18:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
747.564918435 u |
| Formula |
C44H77NO8 |
| InChI |
InChI=1S/C44H77NO8/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(47)53-40(39-52-44(43(48)49)50-37-36-45(3,4)5)38-51-41(46)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h11,13-14,16-17,19-21,40,44H,6-10,12,15,18,22-39H2,1-5H3/b13-11-,16-14-,19-17-,21-20- |
| InChIKey |
OUVYONOXQIBPPI-SXTWDNGINA-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/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
