| SpectraBase Spectrum ID |
1yB7k0DgLo6 |
| Name |
TG O-22:5_8:0_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
746.584925607 u |
| Formula |
C49H78O5 |
| InChI |
InChI=1S/C49H78O5/c1-4-7-10-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-38-41-44-52-45-47(54-49(51)43-40-36-12-9-6-3)46-53-48(50)42-39-37-34-32-30-28-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-22,24-25,27-30,34,37,47H,4-6,9,12-14,19-20,23,26,31-33,35-36,38-46H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,22-21-,25-24-,29-27-,30-28-,37-34- |
| InChIKey |
NVUGCFYWVZKNOV-WNLYSNGPNA-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 |
CCCCCCCC(=O)OC(COCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\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 |
