| SpectraBase Spectrum ID |
8In5pBBU9h6 |
| Name |
DGCC 40:1_20:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1113.987470174 u |
| Formula |
C70H131NO8 |
| InChI |
InChI=1S/C70H131NO8/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-48-50-52-54-56-58-60-67(72)77-64-66(65-78-70(69(74)75)76-63-62-71(3,4)5)79-68(73)61-59-57-55-53-51-49-47-44-23-21-19-17-15-13-11-9-7-2/h15,17,21,23-25,66,70H,6-14,16,18-20,22,26-65H2,1-5H3/b17-15-,23-21-,25-24- |
| InChIKey |
LMOLOCYWQDQKCY-IHYOVLQANA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
