| SpectraBase Spectrum ID |
72Ec1Y22U6X |
| Name |
TG 11:0_20:5_33:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1020.908491578 u |
| Formula |
C67H120O6 |
| InChI |
InChI=1S/C67H120O6/c1-4-7-10-13-16-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-42-44-46-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-18-15-12-9-6-3)73-67(70)61-58-55-52-49-47-45-43-40-26-24-22-20-17-14-11-8-5-2/h8,11,17,20,24,26,43,45,49,52,64H,4-7,9-10,12-16,18-19,21-23,25,27-42,44,46-48,50-51,53-63H2,1-3H3/b11-8-,20-17-,26-24-,45-43-,52-49- |
| InChIKey |
KJDXAVKSBDKAHD-AFMJUTNKNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCC\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 |
