| SpectraBase Spectrum ID |
DlqwlKPUeq1 |
| Name |
DG 40:2_36:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1175.117027796 u |
| Formula |
C79H146O5 |
| InChI |
InChI=1S/C79H146O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-42-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-78(81)83-76-77(75-80)84-79(82)74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,21-24,28,30,77,80H,3-14,19-20,25-27,29,31-76H2,1-2H3/b17-15-,18-16-,23-21-,24-22-,30-28- |
| InChIKey |
XTDBGYSIEBJHMC-FFQNDOCGNA-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 |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
