| SpectraBase Spectrum ID |
K8RSOI4Wf5Z |
| Name |
TG O-16:2_16:2_20:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
830.678825993 u |
| Formula |
C55H90O5 |
| InChI |
InChI=1S/C55H90O5/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-54(56)59-52-53(51-58-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)60-55(57)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3/h7,10-12,14-16,19-21,23-25,27,29,31,36,39,53H,4-6,8-9,13,17-18,22,26,28,30,32-35,37-38,40-52H2,1-3H3/b10-7-,14-11-,15-12-,19-16-,23-20-,24-21-,27-25-,31-29-,39-36- |
| InChIKey |
TTXAQYPFIIXCJU-DGFDXSQENA-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(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
