| SpectraBase Spectrum ID |
3RGqWRpyPJR |
| Name |
TG O-8:0_16:3_22:6 |
| 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/c1-4-7-10-13-16-18-20-22-23-24-25-26-27-29-30-32-34-36-39-42-48(50)53-46-47(45-52-44-41-38-15-12-9-6-3)54-49(51)43-40-37-35-33-31-28-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-23,25-26,28-31,34,36,47H,4-6,9,12-15,20-21,24,27,32-33,35,37-46H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,23-22-,26-25-,30-29-,31-28-,36-34- |
| InChIKey |
SUBLBWIOCNRMKC-OEPRXRJKNA-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 |
CCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\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 |
