| SpectraBase Spectrum ID |
91cUKVacygI |
| Name |
TG 16:0_28:3_30:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1163.080642286 u |
| Formula |
C77H142O6 |
| InChI |
InChI=1S/C77H142O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-38-40-41-43-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-48-46-44-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h23,26,29-32,36,39,74H,4-22,24-25,27-28,33-35,37-38,40-73H2,1-3H3/b26-23-,31-29-,32-30-,39-36- |
| InChIKey |
SSTXMRNAQADOGJ-KSZUJZDCNA-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)CCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC)OC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
