| SpectraBase Spectrum ID |
2C6r4ESIucH |
| Name |
TG O-16:1_16:2_20:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
840.757076315 u |
| Formula |
C55H100O5 |
| InChI |
InChI=1S/C55H100O5/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/h12,15,20-21,23-25,27,53H,4-11,13-14,16-19,22,26,28-52H2,1-3H3/b15-12-,23-20-,24-21-,27-25- |
| InChIKey |
YPYJTAAPGQXARD-VNAOZUHNNA-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 |
CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COCCCCCCCC\C=C/CCCCCC)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 |
