| SpectraBase Spectrum ID |
8ommtHJlhHe |
| Name |
TG 8:0_17:2_19:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
744.626790419 u |
| Formula |
C47H84O6 |
| InChI |
InChI=1S/C47H84O6/c1-4-7-10-13-15-17-19-21-23-24-26-27-29-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-12-9-6-3)53-47(50)41-38-35-32-30-28-25-22-20-18-16-14-11-8-5-2/h14,16,20,22-24,44H,4-13,15,17-19,21,25-43H2,1-3H3/b16-14-,22-20-,24-23- |
| InChIKey |
LMBQSDOWJBWAIX-MDSLHULMNA-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\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)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 |
