| SpectraBase Spectrum ID |
2m1JPKAWkNz |
| Name |
DGCC 28:1_44:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1282.175270947 u |
| Formula |
C82H155NO8 |
| InChI |
InChI=1S/C82H155NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-57-59-61-63-65-67-69-71-73-80(85)91-78(77-90-82(81(86)87)88-75-74-83(3,4)5)76-89-79(84)72-70-68-66-64-62-60-58-56-54-52-50-48-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24-27,78,82H,6-17,19,21-23,28-77H2,1-5H3/b20-18-,26-24-,27-25- |
| InChIKey |
KKMRHEBNSIDMBW-QXEUJBJXNA-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/CCCCCCCCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
