| SpectraBase Spectrum ID |
qSOpnimKws |
| Name |
TG 11:0_11:0_22:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
742.611140354 u |
| Formula |
C47H82O6 |
| InChI |
InChI=1S/C47H82O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-27-28-29-32-34-37-40-46(49)52-43-44(53-47(50)41-38-35-31-18-15-12-9-6-3)42-51-45(48)39-36-33-30-17-14-11-8-5-2/h7,10,16,19,21-22,24-25,44H,4-6,8-9,11-15,17-18,20,23,26-43H2,1-3H3/b10-7-,19-16-,22-21-,25-24- |
| InChIKey |
CJURASJOTBRIPJ-LUJHFHPPNA-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)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
