| SpectraBase Spectrum ID |
1pGIRXAq7Jo |
| Name |
DG O-28:6_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked diacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
702.558710859 u |
| Formula |
C47H74O4 |
| InChI |
InChI=1S/C47H74O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-50-45-46(44-48)51-47(49)42-40-38-36-34-32-30-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,23-24,26-27,30,32,36,38,46,48H,3-4,9-10,15-16,19,22,25,28-29,31,33-35,37,39-45H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,24-23-,27-26-,32-30-,38-36- |
| InChIKey |
IOHWRFGVVSKKRG-NUSDSNFFNA-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/C\C=C/CCC(=O)OC(CO)COCCCCCCCCC\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 |
