| SpectraBase Spectrum ID |
1KrQn3Vns5u |
| Name |
TG 16:4_16:4_31:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1000.845891320 u |
| Formula |
C66H112O6 |
| InChI |
InChI=1S/C66H112O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-42-44-47-50-53-56-59-65(68)71-62-63(72-66(69)60-57-54-51-48-45-41-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,40-41,43,45,49,51-52,54,63H,4-7,10,13-16,19,22-39,42,44,46-48,50,53,55-62H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,43-40-,45-41-,52-49-,54-51- |
| InChIKey |
KHYPONZKZVCFTD-UEIRWSAWNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=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 |
