| SpectraBase Spectrum ID |
D6qiuUOokQh |
| Name |
TG 11:0_17:2_19:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
784.658090548 u |
| Formula |
C50H88O6 |
| InChI |
InChI=1S/C50H88O6/c1-4-7-10-13-16-19-21-23-25-26-28-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-18-15-12-9-6-3)56-50(53)44-41-38-35-32-30-27-24-22-20-17-14-11-8-5-2/h14,17,19,21-22,24-26,47H,4-13,15-16,18,20,23,27-46H2,1-3H3/b17-14-,21-19-,24-22-,26-25- |
| InChIKey |
KNGGIIYJSCYHKC-UKYWLNBRNA-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)CCCCCCC\C=C/C\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
