| SpectraBase Spectrum ID |
GHbDOZPysgE |
| Name |
TG 8:0_15:1_20:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
724.564190161 u |
| Formula |
C46H76O6 |
| InChI |
InChI=1S/C46H76O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-27-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-12-9-6-3)52-46(49)40-37-34-31-29-26-20-18-16-14-11-8-5-2/h7,10,15-18,21-22,24-25,28,30,43H,4-6,8-9,11-14,19-20,23,26-27,29,31-42H2,1-3H3/b10-7-,17-15-,18-16-,22-21-,25-24-,30-28- |
| InChIKey |
WYEMXYFHROHNBE-ATJMPSJVNA-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 |
CCCCCCCC(=O)OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
