| SpectraBase Spectrum ID |
ENwAq8YF4Af |
| Name |
TG 16:0_16:3_34:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1050.955441771 u |
| Formula |
C69H126O6 |
| InChI |
InChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-44-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-23-20-17-14-11-8-5-2/h9,12,18,21,27-28,44,48,66H,4-8,10-11,13-17,19-20,22-26,29-43,45-47,49-65H2,1-3H3/b12-9-,21-18-,28-27-,48-44- |
| InChIKey |
LXVYLIMDGGJYOL-RAJMDFPHNA-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 |
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC)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 |
