| SpectraBase Spectrum ID |
IFRXfviCqKO |
| Name |
TG O-8:0_22:3_22:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
836.725776186 u |
| Formula |
C55H96O5 |
| InChI |
InChI=1S/C55H96O5/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-36-38-40-42-45-48-54(56)59-52-53(51-58-50-47-44-15-12-9-6-3)60-55(57)49-46-43-41-39-37-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h16-19,22-25,28-31,53H,4-15,20-21,26-27,32-52H2,1-3H3/b18-16-,19-17-,24-22-,25-23-,30-28-,31-29- |
| InChIKey |
IBNOIBQRTUVAHX-IIXXPTJGNA-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 |
CCCCCCCCOCC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
