| SpectraBase Spectrum ID |
JNLoBXNxwtA |
| Name |
DGCC 38:1_30:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1226.112670689 u |
| Formula |
C78H147NO8 |
| InChI |
InChI=1S/C78H147NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-35-36-37-38-39-40-41-43-44-46-48-50-52-54-56-58-60-62-64-66-68-75(80)85-72-74(73-86-78(77(82)83)84-71-70-79(3,4)5)87-76(81)69-67-65-63-61-59-57-55-53-51-49-47-45-42-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,24-27,74,78H,6-18,20,22-23,28-73H2,1-5H3/b21-19-,26-24-,27-25- |
| InChIKey |
MXHKARSYWALGQW-DPGWMRFNNA-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/CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
