| SpectraBase Spectrum ID |
K8kf4hGQ0qV |
| Name |
DG 16:3_34:9 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
796.600575671 u |
| Formula |
C53H80O5 |
| InChI |
InChI=1S/C53H80O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-53(56)58-51(49-54)50-57-52(55)47-45-43-41-39-37-35-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,23-24,26-27,29-30,32-33,35-38,51,54H,3-4,9-10,15-16,19,22,25,28,31,34,39-50H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,37-35-,38-36- |
| InChIKey |
RQEOSEBCMXXRAZ-UDPRQTLDNA-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+NH4]+ |
| SMILES |
CC\C=C/C\C=C/C\C=C/CCCCCC(=O)OCC(CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\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 |
