| SpectraBase Spectrum ID |
HCrHkaKghEk |
| Name |
TG 11:0_22:1_28:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
980.877191449 u |
| Formula |
C64H116O6 |
| InChI |
InChI=1S/C64H116O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-31-32-33-34-36-37-39-41-43-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-18-15-12-9-6-3)70-64(67)58-55-52-49-46-44-42-40-38-35-28-26-24-22-20-17-14-11-8-5-2/h21,23-24,26-27,29,31-32,61H,4-20,22,25,28,30,33-60H2,1-3H3/b23-21-,26-24-,29-27-,32-31- |
| InChIKey |
ULSHNDCIIIVVCJ-BFMKARAUNA-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 |
CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
