| SpectraBase Spectrum ID |
7tfjtelJ7bl |
| Name |
TG O-16:4_12:0_22:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
810.710126122 u |
| Formula |
C53H94O5 |
| InChI |
InChI=1S/C53H94O5/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-32-35-37-40-43-46-52(54)57-50-51(58-53(55)47-44-41-38-34-18-15-12-9-6-3)49-56-48-45-42-39-36-33-31-24-22-20-17-14-11-8-5-2/h8,11,17,20,23-25,31,36,39,51H,4-7,9-10,12-16,18-19,21-22,26-30,32-35,37-38,40-50H2,1-3H3/b11-8-,20-17-,25-23-,31-24-,39-36- |
| InChIKey |
CCZVBAXXJRRDCW-JHQNFWLUNA-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 |
CCCCCCCCCCCC(=O)OC(COCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
