| SpectraBase Spectrum ID |
6uJKy6mesxb |
| Name |
TG 8:0_16:3_16:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
682.517239968 u |
| Formula |
C43H70O6 |
| InChI |
InChI=1S/C43H70O6/c1-4-7-10-13-15-17-19-21-23-25-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-12-9-6-3)49-43(46)37-34-31-28-26-24-22-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-24,40H,4-6,9,12-14,19-20,25-39H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,23-21-,24-22- |
| InChIKey |
NVWBSUBEBULLIU-YHAAMEKTNA-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(=O)OCC(COC(=O)CCCCC\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 |
