| SpectraBase Spectrum ID |
3xFomQ92Jj0 |
| Name |
TG O-20:0_12:0_18:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
812.725776186 u |
| Formula |
C53H96O5 |
| InChI |
InChI=1S/C53H96O5/c1-4-7-10-13-16-19-21-23-25-26-27-29-31-33-36-39-42-45-48-56-49-51(58-53(55)47-44-41-38-34-18-15-12-9-6-3)50-57-52(54)46-43-40-37-35-32-30-28-24-22-20-17-14-11-8-5-2/h8,11,17,20,24,28,32,35,51H,4-7,9-10,12-16,18-19,21-23,25-27,29-31,33-34,36-50H2,1-3H3/b11-8-,20-17-,28-24-,35-32- |
| InChIKey |
JEKHAQZZOCQEAW-LNPQANOJNA-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 |
CCCCCCCCCCCCCCCCCCCCOCC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
