| SpectraBase Spectrum ID |
2dgZsLZHEDP |
| Name |
TG O-16:0_16:1_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
862.741426251 u |
| Formula |
C57H98O5 |
| InChI |
InChI=1S/C57H98O5/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-33-35-38-41-44-47-50-56(58)61-54-55(53-60-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2)62-57(59)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3/h7,10,16,19,21,24-25,27,29-30,33,35,41,44,55H,4-6,8-9,11-15,17-18,20,22-23,26,28,31-32,34,36-40,42-43,45-54H2,1-3H3/b10-7-,19-16-,24-21-,27-25-,30-29-,35-33-,44-41- |
| InChIKey |
KPUVGQMTTGXPSB-XPIXOOEANA-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 |
CCCCCCCCCCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
