| SpectraBase Spectrum ID |
18txXArrvhx |
| Name |
TG O-12:0_22:6_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
880.694476057 u |
| Formula |
C59H92O5 |
| InChI |
InChI=1S/C59H92O5/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-40-43-46-49-52-58(60)63-56-57(55-62-54-51-48-45-42-21-18-15-12-9-6-3)64-59(61)53-50-47-44-41-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,30-33,36-39,43-44,46-47,57H,4-6,9,12-15,18,21-23,28-29,34-35,40-42,45,48-56H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,38-36-,39-37-,46-43-,47-44- |
| InChIKey |
MYIFYUNEJUAIOH-PQTRYMEUNA-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 |
CCCCCCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\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 |
