| SpectraBase Spectrum ID |
5gGw3UkNNHt |
| Name |
TG O-8:0_12:0_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
616.506675285 u |
| Formula |
C39H68O5 |
| InChI |
InChI=1S/C39H68O5/c1-4-7-10-13-16-18-19-20-21-23-24-26-29-32-38(40)43-36-37(35-42-34-31-28-15-12-9-6-3)44-39(41)33-30-27-25-22-17-14-11-8-5-2/h7,10,16,18,20-21,24,26,37H,4-6,8-9,11-15,17,19,22-23,25,27-36H2,1-3H3/b10-7-,18-16-,21-20-,26-24- |
| InChIKey |
ZARBEDNYNVSDJK-BUHDBMEPNA-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(COCCCCCCCC)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 |
