| SpectraBase Spectrum ID |
AHJyyH8GHu9 |
| Name |
TG O-22:0_20:4_20:4 |
| 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/c1-4-7-10-13-16-19-22-25-28-31-32-33-36-39-42-45-48-51-54-57-60-68-61-63(70-65(67)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)62-69-64(66)58-55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29-30,37-38,40-41,63H,4-7,10,13-16,19,22-25,28,31-36,39,42-62H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,40-37-,41-38- |
| InChIKey |
SURMAJHTCXUHKV-TXHVNFAANA-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 |
CCCCCCCCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\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 |
