| SpectraBase Spectrum ID |
u8rvOXMctK |
| Name |
TG 8:0_16:1_30:8 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
872.689390676 u |
| Formula |
C57H92O6 |
| InChI |
InChI=1S/C57H92O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-37-39-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-12-9-6-3)63-57(60)51-48-45-42-40-38-35-20-18-16-14-11-8-5-2/h7,10,15,17-18,20-22,24-25,27-28,30-31,33-34,37,39,54H,4-6,8-9,11-14,16,19,23,26,29,32,35-36,38,40-53H2,1-3H3/b10-7-,17-15-,20-18-,22-21-,25-24-,28-27-,31-30-,34-33-,39-37- |
| InChIKey |
NUVPKQCVENMOHF-XZXBKVDLNA-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/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
