| SpectraBase Spectrum ID |
HFKlX2zNmXc |
| Name |
TG O-8:0_14:0_16:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
648.569275542 u |
| Formula |
C41H76O5 |
| InChI |
InChI=1S/C41H76O5/c1-4-7-10-13-16-18-20-21-23-24-26-28-31-34-40(42)45-38-39(37-44-36-33-30-15-12-9-6-3)46-41(43)35-32-29-27-25-22-19-17-14-11-8-5-2/h10,13,18,20,39H,4-9,11-12,14-17,19,21-38H2,1-3H3/b13-10-,20-18- |
| InChIKey |
RAUQKFPMEWSBRW-RYYYRXALNA-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 |
CCCCCCCCCCCCCC(=O)OC(COCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
