| SpectraBase Spectrum ID |
LwBlhcMsKBk |
| Name |
TG O-12:0_18:0_20:4 |
| 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/c1-4-7-10-13-16-19-22-24-26-27-29-30-32-34-37-40-43-46-52(54)57-50-51(49-56-48-45-42-39-36-21-18-15-12-9-6-3)58-53(55)47-44-41-38-35-33-31-28-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,29-30,51H,4-6,8-9,11-15,17-18,20-23,25,27-28,31-50H2,1-3H3/b10-7-,19-16-,26-24-,30-29- |
| InChIKey |
ZGTQREGPXDYISZ-XTNJFAHUNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCC)COC(=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 |
