| SpectraBase Spectrum ID |
CEk2jCUnclk |
| Name |
TG O-20:2_14:1_14:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
784.694476057 u |
| Formula |
C51H92O5 |
| InChI |
InChI=1S/C51H92O5/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-34-37-40-43-46-54-47-49(56-51(53)45-42-39-36-33-30-21-18-15-12-9-6-3)48-55-50(52)44-41-38-35-32-29-20-17-14-11-8-5-2/h14-19,23-24,49H,4-13,20-22,25-48H2,1-3H3/b17-14-,18-15-,19-16-,24-23- |
| InChIKey |
JJTMANJLLKDCEQ-HMORJWIENA-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+Na]+ |
| SMILES |
CCCCC\C=C/C\C=C/CCCCCCCCCCOCC(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
