| SpectraBase Spectrum ID |
HFNMK9aJ1oz |
| Name |
TG O-22:1_20:1_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1000.882276830 u |
| Formula |
C67H116O5 |
| InChI |
InChI=1S/C67H116O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-62-70-63-65(72-67(69)61-58-55-52-49-46-43-40-36-30-27-24-21-18-15-12-9-6-3)64-71-66(68)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-30,34,37,42,45,51,54,65H,4-7,9-10,12-16,18-19,21-24,31-33,35-36,38-41,43-44,46-50,52-53,55-64H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,30-27-,37-34-,45-42-,54-51- |
| InChIKey |
SSUABBTUAQBFQQ-CRHFIRTDNA-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 |
CCCCCCCC\C=C/CCCCCCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
