| SpectraBase Spectrum ID |
6spqiVIktbJ |
| Name |
DGCC 30:0_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
915.752719208 u |
| Formula |
C56H101NO8 |
| InChI |
InChI=1S/C56H101NO8/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36-38-40-42-44-46-53(58)63-50-52(51-64-56(55(60)61)62-49-48-57(3,4)5)65-54(59)47-45-43-41-39-37-34-19-17-15-13-11-9-7-2/h9,11,15,17,34,37,41,43,52,56H,6-8,10,12-14,16,18-33,35-36,38-40,42,44-51H2,1-5H3/b11-9-,17-15-,37-34-,43-41- |
| InChIKey |
JHNLEVOBKAEGRG-QSHSFIESNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
