| SpectraBase Spectrum ID |
1WFkBIj77ly |
| Name |
TG 9:0_17:2_17:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
728.595490290 u |
| Formula |
C46H80O6 |
| InChI |
InChI=1S/C46H80O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-15-12-9-6-3)52-46(49)40-37-34-31-29-27-25-23-21-19-17-14-11-8-5-2/h13-14,16-17,20-23,43H,4-12,15,18-19,24-42H2,1-3H3/b16-13-,17-14-,22-20-,23-21- |
| InChIKey |
YDMXZIFZFVVVEC-XQLVYXNTNA-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 |
CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/CCCC)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 |
