| SpectraBase Spectrum ID |
ES6YVP7B4iH |
| Name |
DG 31:0_20:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
828.757076315 u |
| Formula |
C54H100O5 |
| InChI |
InChI=1S/C54H100O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-34-36-38-40-42-44-46-48-53(56)58-51-52(50-55)59-54(57)49-47-45-43-41-39-37-35-32-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,52,55H,3-5,7,9-11,13,15-17,19,21-51H2,1-2H3/b8-6-,14-12-,20-18- |
| InChIKey |
NYNNVRGPDORJDN-HLMRNWPHNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC\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 |
