| SpectraBase Spectrum ID |
5Cv7SdWEtH6 |
| Name |
DG O-16:2_20:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked diacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
596.480460537 u |
| Formula |
C39H64O4 |
| InChI |
InChI=1S/C39H64O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(41)43-38(36-40)37-42-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-17,19,21-22,26,28,38,40H,3-4,6,9,12,15,18,20,23-25,27,29-37H2,1-2H3/b7-5-,10-8-,13-11-,16-14-,19-17-,22-21-,28-26- |
| InChIKey |
NCDXGXKBILWKRP-NSCNQCMKNA-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 |
CCC\C=C/C\C=C/CCCCCCCCOCC(CO)OC(=O)CCC\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 |
