| SpectraBase Spectrum ID |
7NDkYFMMQha |
| Name |
TG O-10:0_20:4_22:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
834.710126122 u |
| Formula |
C55H94O5 |
| InChI |
InChI=1S/C55H94O5/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-35-37-39-42-45-48-54(56)59-52-53(51-58-50-47-44-41-18-15-12-9-6-3)60-55(57)49-46-43-40-38-36-34-32-29-26-24-22-20-17-14-11-8-5-2/h8,11,16-17,19-20,23-26,28,30,32,34,53H,4-7,9-10,12-15,18,21-22,27,29,31,33,35-52H2,1-3H3/b11-8-,19-16-,20-17-,25-23-,26-24-,30-28-,34-32- |
| InChIKey |
MLTJVMXOSZCVRK-YLJSQOMGNA-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 |
CCCCCCCCCCOCC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)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 |
