| SpectraBase Spectrum ID |
IWt2FNdYBjy |
| Name |
TG 8:0_13:1_24:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
750.579840226 u |
| Formula |
C48H78O6 |
| InChI |
InChI=1S/C48H78O6/c1-4-7-10-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-12-9-6-3)54-48(51)42-39-36-33-30-18-16-14-11-8-5-2/h7,10-11,14-15,17,20-21,23-24,26-27,29,31,45H,4-6,8-9,12-13,16,18-19,22,25,28,30,32-44H2,1-3H3/b10-7-,14-11-,17-15-,21-20-,24-23-,27-26-,31-29- |
| InChIKey |
JYIARWJXXCYHPF-YMURKUBGNA-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)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
