| SpectraBase Spectrum ID |
76VeVftwMCj |
| Name |
DG O-20:3_18:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked diacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
630.558710859 u |
| Formula |
C41H74O4 |
| InChI |
InChI=1S/C41H74O4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44-39-40(38-42)45-41(43)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,22,40,42H,3-4,6,8-10,12,14-16,20-21,23-39H2,1-2H3/b7-5-,13-11-,19-17-,22-18- |
| InChIKey |
LEYKSKIRRVQJDN-XGBDTDBANA-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 |
CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COCCCCCCCCCC\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 |
