| SpectraBase Spectrum ID |
4wrPhIEq91O |
| Name |
TG O-20:2_20:0_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
972.850976701 u |
| Formula |
C65H112O5 |
| InChI |
InChI=1S/C65H112O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2)70-65(67)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3/h7,10,16-17,19-20,25-26,28-29,33,35,40,43,49,52,63H,4-6,8-9,11-15,18,21-24,27,30-32,34,36-39,41-42,44-48,50-51,53-62H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,35-33-,43-40-,52-49- |
| InChIKey |
DXZMDPFCBMWLNM-JAPKPLHRNA-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 |
CCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=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 |
