| SpectraBase Spectrum ID |
5MhbqtJiN1c |
| Name |
TG 8:0_28:6_32:7 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1060.845891320 u |
| Formula |
C71H112O6 |
| InChI |
InChI=1S/C71H112O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-34-35-36-38-39-41-43-45-47-49-51-53-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-12-9-6-3)77-71(74)65-62-59-56-54-52-50-48-46-44-42-40-37-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-24,27-30,33-34,36-38,40-41,43-44,46,68H,4-6,9,12-14,19-20,25-26,31-32,35,39,42,45,47-67H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,23-21-,24-22-,29-27-,30-28-,34-33-,38-36-,40-37-,43-41-,46-44- |
| InChIKey |
SKNBEHYTWRQNMF-SENBSSTKNA-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+Na]+ |
| SMILES |
CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\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 |
