| SpectraBase Spectrum ID |
DTkJb6c8yk1 |
| Name |
TG O-16:2_22:1_22:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
952.882276830 u |
| Formula |
C63H116O5 |
| InChI |
InChI=1S/C63H116O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h12,15,21,24-26,28-29,61H,4-11,13-14,16-20,22-23,27,30-60H2,1-3H3/b15-12-,24-21-,28-25-,29-26- |
| InChIKey |
FXXBDVKKHFCPIL-OQXJPCJRNA-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 |
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC(COCCCCCCCC\C=C/C\C=C/CCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
