| SpectraBase Spectrum ID |
ElTBWykxQ5w |
| Name |
TG 11:0_20:5_38:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1082.924141642 u |
| Formula |
C72H122O6 |
| InChI |
InChI=1S/C72H122O6/c1-4-7-10-13-16-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-49-51-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-18-15-12-9-6-3)78-72(75)66-63-60-57-54-52-50-48-45-26-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-26,28-29,48,50,54,57,69H,4-6,9,12-15,18,21-22,27,30-47,49,51-53,55-56,58-68H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-,29-28-,50-48-,57-54- |
| InChIKey |
BZQIWVLQLGKXIC-ZPJGLZBUNA-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 |
CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)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 |
